#------------------------------------------------------------------------------
#$Date: 2026-05-05 10:55:04 +0200 (Tue, 05 May 2026) $
#$Revision: 305775 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/65/1576568.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_1576568
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         '2(C44 H18 B2 F25), C16 H36 N, C16 H34.504 N'
_chemical_formula_sum            'C120 H105 B4 F50 N2'
_chemical_formula_weight         2568.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2hzrt2
_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                90
_cell_angle_beta                 107.106(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.975(2)
_cell_length_b                   12.6529(10)
_cell_length_c                   25.2038(19)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      70.11
_cell_measurement_theta_min      2.46
_cell_volume                     11879.3(14)
_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      150.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            118715
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.141
_diffrn_reflns_theta_min         2.372
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5232
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.6945.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             5236
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1864
_refine_ls_number_reflns         22515
_refine_ls_number_restraints     429
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0868P)²+9.1747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18617
_reflns_number_total             22515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc10013e2.cif
_cod_data_source_block           cu_ltt_3_bencheng_f_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576567--1576573.cif.'
_cod_original_cell_volume        11879.4(15)
_cod_database_code               1576568
_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, 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
 C13-C12
 1.5 with sigma of 0.02
 C02B-C1 \\sim C03J-C027 \\sim C02B-C0
 with sigma of 0.02
 C2-C032 \\sim C3-C032
 with sigma of 0.02
 C5-C030 \\sim C4-C030
 with sigma of 0.02
 C7-C03R \\sim C6-C03R
 with sigma of 0.02
 C9-C02W \\sim C8-C02W
 with sigma of 0.02
 C11-C029 \\sim C10-C029
 with sigma of 0.02
 N019-C040 \\sim C14-C04S \\sim C12-C04S
 with sigma of 0.02
 F01N-C03S \\sim F01O-C03S
 with sigma of 0.02
 F021-C03S \\sim F24-C03S
 with sigma of 0.02
 F02Y-C03S \\sim F02Z-C03S
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C02B, F39A, C1, F38A, F40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F39B, C02B, C0, F38B, F40B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C032, F3, F4, C3, F5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F0, C032, F1, C2, F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C030, F9, F10, F11, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F6, F7, C030, F8, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C03R, F15, F16, F17, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F12, C03R, F13, F14, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C02W, C03Z, F1A, F1B, F1C, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C02W, C8, F18, F19, F20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 HF, F1D, F1E, F1F, C11, C029
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F21, F22, F23, C10, HF, C029
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C04S, C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 H04G, C04S, C12, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C03S, F01O, F24, F02Z
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F01N, F021, F02Y, C03S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F39B)=Sof(C0)=Sof(F38B)=Sof(F40B)=1-FVAR(1)
 Sof(F39A)=Sof(C1)=Sof(F38A)=Sof(F40A)=FVAR(1)
 Sof(F0)=Sof(F1)=Sof(C2)=Sof(F2)=1-FVAR(2)
 Sof(F3)=Sof(F4)=Sof(C3)=Sof(F5)=FVAR(2)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(C4)=1-FVAR(3)
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(C5)=FVAR(3)
 Sof(F12)=Sof(F13)=Sof(F14)=Sof(C6)=1-FVAR(4)
 Sof(F15)=Sof(F16)=Sof(F17)=Sof(C7)=FVAR(4)
 Sof(F18)=Sof(F19)=Sof(F20)=Sof(C8)=1-FVAR(5)
 Sof(F1A)=Sof(F1B)=Sof(F1C)=Sof(C9)=FVAR(5)
 Sof(F21)=Sof(F22)=Sof(F23)=Sof(C10)=1-FVAR(6)
 Sof(F1D)=Sof(F1E)=Sof(F1F)=Sof(C11)=FVAR(6)
 Sof(H04R)=Sof(H04S)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=1-FVAR(7)
 Sof(H04P)=Sof(H04Q)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=FVAR(7)
 Sof(F01O)=Sof(F24)=Sof(F02Z)=1-FVAR(8)
 Sof(F01N)=Sof(F021)=Sof(F02Y)=FVAR(8)
5.a Secondary CH2 refined with riding coordinates:
 C02N(H02A,H02B), C02P(H02F,H02H), C02T(H02C,H02E), C031(H03F,H03G), C034(H03H,
 H03M), C039(H03N,H03O), C03A(H03P,H03Q), C03E(H03R,H03S), C03O(H03T,H03U),
 C03P(H03A,H03B), C03U(H03V,H03W), C03W(H03D,H03E), C03Z(H03Y,H), C040(H04A,
 H04B), C045(H04,HC), C048(H04F,H04G), C04B(H04H,H04I), C04E(H1,HD), C04M(H04J,
 H04K), C04O(H04L,H04M), C04P(H04N,H04O), C04R(H4,HI), C04S(H04R,H04S),
 C04S(H04P,H04Q), C12(H12A,H12B), C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C00Z(H00Z), C014(H014), C018(H018), C01A(H01A), C01C(H01C),
 C01E(H01E), C01I(H01I), C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020), C025(H025),
 C026(H026), C028(H028), C02D(H02D), C02G(H02G), C02J(H02J), C02L(H02L),
 C02O(H02O), C02R(H02R), C02V(H02V), C02Z(H02Z), C035(H035), C03C(H03C),
 C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03X(H03X), C042(H042)
5.c Idealised Me refined as rotating group:
 C044(H04Z,HA,HB), C046(H04C,H04D,H04E), C04J(H2,HE,HF), C04K(H3,HG,HH),
 C04U(H04T,H04U,H04V), C04V(H5,HJ,HK), C04W(H04W,H04X,H04Y), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
F001 F 0.62402(3) 0.46324(9) 0.33150(5) 0.0283(2) Uani 1 1 d . . . . .
F002 F 0.87507(3) 0.44144(11) 0.89356(5) 0.0362(3) Uani 1 1 d . . . . .
F003 F 0.64259(5) 0.28121(14) 0.15403(7) 0.0645(5) Uani 1 1 d . . . . .
F004 F 0.61523(5) 0.08597(13) 0.25845(7) 0.0601(4) Uani 1 1 d . . . . .
F005 F 0.79154(4) 0.51893(16) 0.32290(9) 0.0736(6) Uani 1 1 d . . . . .
F006 F 0.62949(5) 0.44016(16) 0.13124(7) 0.0695(5) Uani 1 1 d . . . . .
F007 F 0.55061(6) 0.50956(14) 0.09263(7) 0.0688(5) Uani 1 1 d . . . . .
F008 F 0.78299(6) 0.27536(16) 0.66005(7) 0.0738(5) Uani 1 1 d . . . . .
F009 F 0.83644(6) 0.26721(16) 0.71592(7) 0.0730(5) Uani 1 1 d . . . . .
F00A F 0.81792(6) 0.40933(15) 0.67098(7) 0.0675(5) Uani 1 1 d . . . . .
F00B F 0.79981(6) 0.08111(14) 1.02444(8) 0.0737(5) Uani 1 1 d . . . . .
F00C F 0.77419(5) 0.11363(14) 0.93939(8) 0.0686(5) Uani 1 1 d . . . . .
F00D F 0.89280(6) 0.13351(15) 1.08602(9) 0.0769(6) Uani 1 1 d . . . . .
F00E F 0.56060(5) 0.04639(13) 0.22321(10) 0.0757(6) Uani 1 1 d . . . . .
F00F F 0.79095(4) 0.35178(17) 0.31687(9) 0.0758(6) Uani 1 1 d . . . . .
F00G F 0.90035(6) 0.42235(18) 0.72083(7) 0.0798(6) Uani 1 1 d . . . . .
F00H F 0.59406(7) 0.06977(14) 0.17075(8) 0.0819(7) Uani 1 1 d . . . . .
F00I F 0.93917(6) 0.47607(17) 1.18253(7) 0.0802(6) Uani 1 1 d . . . . .
F00J F 0.67548(5) 0.3711(2) 0.11608(7) 0.0813(7) Uani 1 1 d . . . . .
F00K F 0.94757(6) 0.10844(16) 1.09257(10) 0.0839(6) Uani 1 1 d . . . . .
F00L F 0.82931(6) 0.07121(14) 0.96532(12) 0.0899(7) Uani 1 1 d . . . . .
F00M F 0.90811(7) 0.09635(14) 1.01340(8) 0.0865(7) Uani 1 1 d . . . . .
F00N F 0.78885(5) 0.4451(2) 0.24558(8) 0.0870(7) Uani 1 1 d . . . . .
F21 F 0.6225(5) 0.2669(9) 0.5330(5) 0.074(3) Uani 0.238(11) 1 d . . P A 2
F00P F 0.50060(6) 0.4456(2) 0.09130(9) 0.0996(8) Uani 1 1 d . . . . .
N00Q N 0.62036(6) 0.80618(16) 0.52283(8) 0.0444(5) Uani 1 1 d . . . . .
F18 F 0.6983(4) 0.5435(17) 0.5795(8) 0.091(4) Uani 0.289(10) 1 d . . P B 2
F00S F 0.53588(10) 0.35848(17) 0.05753(7) 0.1239(12) Uani 1 1 d . . . . .
C00T C 0.56947(6) 0.39960(15) 0.36155(8) 0.0277(4) Uani 1 1 d . . . . .
C00U C 0.59088(5) 0.65839(16) 0.32114(8) 0.0267(4) Uani 1 1 d . . . . .
C00V C 0.57149(5) 0.38866(16) 0.25529(8) 0.0264(4) Uani 1 1 d . . . . .
F39B F 0.4838(2) 0.2119(5) 0.4298(3) 0.0642(16) Uani 0.508(12) 1 d . . P C 2
C00X C 0.63006(5) 0.68003(16) 0.34170(8) 0.0273(4) Uani 1 1 d . . . . .
C00Y C 0.55591(6) 0.43109(17) 0.20258(8) 0.0300(4) Uani 1 1 d . . . . .
H00Y H 0.548472 0.502912 0.199098 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.58143(6) 0.28191(16) 0.25812(8) 0.0292(4) Uani 1 1 d . . . . .
H00Z H 0.591737 0.250287 0.293408 0.035 Uiso 1 1 calc R U . . .
C010 C 0.57658(6) 0.22131(17) 0.21061(9) 0.0313(4) Uani 1 1 d . . . . .
C011 C 0.66275(6) 0.63128(16) 0.35471(8) 0.0287(4) Uani 1 1 d . . . . .
C012 C 0.68259(6) 0.46760(16) 0.30308(8) 0.0280(4) Uani 1 1 d . . . . .
F013 F 0.91140(8) 0.2607(2) 0.70858(8) 0.1108(10) Uani 1 1 d . . . . .
C014 C 0.71999(6) 0.46690(17) 0.31472(9) 0.0315(4) Uani 1 1 d . . . . .
H014 H 0.734440 0.485001 0.350985 0.038 Uiso 1 1 calc R U . . .
F22 F 0.6045(7) 0.4372(9) 0.5403(4) 0.105(7) Uani 0.238(11) 1 d . . P A 2
C016 C 0.56658(5) 0.57800(16) 0.30546(8) 0.0263(4) Uani 1 1 d . . . . .
C017 C 0.58329(6) 0.76822(16) 0.31916(8) 0.0298(4) Uani 1 1 d . . . . .
C018 C 0.71655(6) 0.41113(17) 0.22149(9) 0.0344(5) Uani 1 1 d . . . . .
H018 H 0.727904 0.392123 0.194278 0.041 Uiso 1 1 calc R U . . .
N019 N 0.86762(7) 0.72106(17) 1.23930(9) 0.0496(5) Uani 1 1 d D . . . .
C01A C 0.53479(6) 0.35910(17) 0.35227(9) 0.0331(4) Uani 1 1 d . . . . .
H01A H 0.518535 0.361356 0.315855 0.040 Uiso 1 1 calc R U . . .
C01B C 0.68283(6) 0.44413(17) 0.40912(9) 0.0305(4) Uani 1 1 d . . . . .
C01C C 0.59228(6) 0.39473(17) 0.41576(9) 0.0319(4) Uani 1 1 d . . . . .
H01C H 0.616070 0.421124 0.423603 0.038 Uiso 1 1 calc R U . . .
C01D C 0.55107(6) 0.36983(18) 0.15492(9) 0.0354(5) Uani 1 1 d . . . . .
C01E C 0.56143(6) 0.26509(18) 0.15855(9) 0.0347(5) Uani 1 1 d . . . . .
H01E H 0.558244 0.223799 0.125973 0.042 Uiso 1 1 calc R U . . .
C01F C 0.90494(6) 0.64970(18) 0.92130(9) 0.0347(5) Uani 1 1 d . . . . .
C01G C 0.62361(6) 0.79062(17) 0.33972(9) 0.0311(4) Uani 1 1 d . . . . .
C01H C 0.73658(6) 0.44040(18) 0.27461(9) 0.0344(5) Uani 1 1 d . . . . .
C01I C 0.53048(6) 0.61656(17) 0.28763(8) 0.0308(4) Uani 1 1 d . . . . .
H01I H 0.511421 0.566913 0.276445 0.037 Uiso 1 1 calc R U . . .
C01J C 0.67961(6) 0.41043(18) 0.20933(9) 0.0336(5) Uani 1 1 d . . . . .
C01K C 0.86575(6) 0.65751(17) 0.91445(9) 0.0345(5) Uani 1 1 d . . . . .
C01L C 0.77121(6) 0.43315(18) 0.83266(9) 0.0366(5) Uani 1 1 d . . . . .
H01L H 0.762661 0.454043 0.862703 0.044 Uiso 1 1 calc R U . . .
C01M C 0.82070(6) 0.29903(18) 0.94510(9) 0.0344(5) Uani 1 1 d . . . . .
H01M H 0.818107 0.264671 0.910627 0.041 Uiso 1 1 calc R U . . .
F01N F 0.69697(9) 0.3114(2) 0.7933(2) 0.0852(13) Uani 0.789(8) 1 d D . P D 1
C01O C 0.82995(6) 0.40550(17) 0.95023(9) 0.0325(4) Uani 1 1 d . . . . .
C01P C 0.69519(6) 0.49752(19) 0.45963(9) 0.0362(5) Uani 1 1 d . . . . .
H01P H 0.693639 0.572421 0.460111 0.043 Uiso 1 1 calc R U . . .
C01Q C 0.68609(6) 0.33375(18) 0.41064(9) 0.0360(5) Uani 1 1 d . . . . .
H01Q H 0.678354 0.294723 0.377022 0.043 Uiso 1 1 calc R U . . .
C01R C 0.93472(7) 0.4786(2) 1.03645(9) 0.0389(5) Uani 1 1 d . . . . .
H01R H 0.939246 0.551363 1.032108 0.047 Uiso 1 1 calc R U . . .
F42 F 0.97841(9) 0.5486(3) 1.15045(9) 0.1261(12) Uani 1 1 d . . . . .
C01T C 0.81512(6) 0.24117(18) 0.98876(9) 0.0351(5) Uani 1 1 d . . . . .
F01U F 0.95158(8) 0.3755(3) 0.71504(10) 0.1399(14) Uani 1 1 d . . . . .
C01W C 0.66274(6) 0.43849(17) 0.24916(9) 0.0314(4) Uani 1 1 d . . . . .
H01W H 0.637271 0.437810 0.239453 0.038 Uiso 1 1 calc R U . . .
C01X C 0.52215(6) 0.72274(18) 0.28599(9) 0.0355(5) Uani 1 1 d . . . . .
H01X H 0.497570 0.742715 0.273938 0.043 Uiso 1 1 calc R U . . .
C01Y C 0.80836(6) 0.43398(17) 0.83999(9) 0.0333(5) Uani 1 1 d . . . . .
C01Z C 0.83347(7) 0.45194(19) 1.00193(9) 0.0399(5) Uani 1 1 d . . . . .
H01Z H 0.839709 0.524569 1.007270 0.048 Uiso 1 1 calc R U . . .
C020 C 0.81926(7) 0.40026(18) 0.79450(9) 0.0368(5) Uani 1 1 d . . . . .
H020 H 0.844127 0.399471 0.797445 0.044 Uiso 1 1 calc R U . . .
F021 F 0.69787(7) 0.4764(3) 0.8047(2) 0.0940(19) Uani 0.789(8) 1 d D . P D 1
C022 C 0.83525(6) 0.59848(18) 0.90677(9) 0.0345(5) Uani 1 1 d . . . . .
C023 C 0.79450(7) 0.36778(18) 0.74493(9) 0.0394(5) Uani 1 1 d . . . . .
C024 C 0.92702(7) 0.41200(19) 0.99036(9) 0.0386(5) Uani 1 1 d . . . . .
C025 C 0.54840(6) 0.80346(17) 0.30136(9) 0.0358(5) Uani 1 1 d . . . . .
H025 H 0.542354 0.876382 0.299512 0.043 Uiso 1 1 calc R U . . .
C026 C 0.65146(6) 0.86066(18) 0.35136(10) 0.0373(5) Uani 1 1 d . . . . .
H026 H 0.647936 0.935026 0.349757 0.045 Uiso 1 1 calc R U . . .
C027 C 0.90870(7) 0.76083(18) 0.92622(9) 0.0396(5) Uani 1 1 d D . . . .
C028 C 0.69160(6) 0.70574(18) 0.36778(10) 0.0364(5) Uani 1 1 d . . . . .
H028 H 0.715542 0.679932 0.378085 0.044 Uiso 1 1 calc R U . . .
C029 C 0.58086(7) 0.35191(19) 0.45867(9) 0.0372(5) Uani 1 1 d D . . . .
C02A C 0.93227(7) 0.57885(19) 0.92664(9) 0.0368(5) Uani 1 1 d . . . . .
C02B C 0.52348(7) 0.31553(18) 0.39510(10) 0.0384(5) Uani 1 1 d D . . . .
F23 F 0.5930(4) 0.2771(11) 0.5454(5) 0.077(3) Uani 0.238(11) 1 d . . P A 2
C02D C 0.75808(7) 0.36986(18) 0.73847(9) 0.0410(5) Uani 1 1 d . . . . .
H02D H 0.741299 0.349262 0.704403 0.049 Uiso 1 1 calc R U . . .
F0 F 0.7258(4) 0.1302(10) 0.4310(5) 0.123(4) Uani 0.443(15) 1 d . . P E 2
C02F C 0.86864(7) 0.76926(18) 0.92036(9) 0.0401(5) Uani 1 1 d . . . . .
C02G C 0.81877(7) 0.2882(2) 1.03958(10) 0.0416(5) Uani 1 1 d . . . . .
H02G H 0.815029 0.249040 1.069545 0.050 Uiso 1 1 calc R U . . .
C02H C 0.93588(7) 0.4400(2) 1.08901(9) 0.0439(6) Uani 1 1 d . . . . .
C02I C 0.74654(7) 0.40284(18) 0.78301(10) 0.0386(5) Uani 1 1 d . . . . .
C02J C 0.71264(7) 0.3348(2) 0.51025(10) 0.0470(6) Uani 1 1 d . . . . .
H02J H 0.722718 0.297999 0.544130 0.056 Uiso 1 1 calc R U . . .
F6 F 0.8540(2) 0.4135(7) 1.1402(3) 0.128(3) Uani 0.703(12) 1 d . . P F 2
C02L C 0.92069(7) 0.3056(2) 0.99893(9) 0.0406(5) Uani 1 1 d . . . . .
H02L H 0.914992 0.258548 0.968180 0.049 Uiso 1 1 calc R U . . .
C02M C 0.94003(8) 0.38122(19) 0.89067(10) 0.0437(6) Uani 1 1 d . . . . .
C02N C 0.86756(7) 0.6010(2) 1.24502(10) 0.0437(6) Uani 1 1 d . . . . .
H02A H 0.843671 0.574383 1.223269 0.052 Uiso 1 1 calc R U . . .
H02B H 0.885404 0.571507 1.228078 0.052 Uiso 1 1 calc R U . . .
C02O C 0.54656(7) 0.31162(19) 0.44892(10) 0.0403(5) Uani 1 1 d . . . . .
H02O H 0.538971 0.282046 0.478249 0.048 Uiso 1 1 calc R U . . .
C02P C 0.61836(8) 0.7895(2) 0.58165(10) 0.0441(6) Uani 1 1 d . . . . .
H02F H 0.627823 0.853592 0.603597 0.053 Uiso 1 1 calc R U . . .
H02H H 0.592771 0.782722 0.580093 0.053 Uiso 1 1 calc R U . . .
F41 F 0.92417(12) 0.6027(2) 1.12504(10) 0.1433(15) Uani 1 1 d . . . . .
C02R C 0.68608(6) 0.81390(19) 0.36605(10) 0.0409(5) Uani 1 1 d . . . . .
H02R H 0.706465 0.859033 0.375123 0.049 Uiso 1 1 calc R U . . .
F12 F 0.9918(2) 0.0977(5) 0.9431(2) 0.0834(18) Uani 0.573(13) 1 d . . P G 2
C02T C 0.87575(7) 0.5584(2) 1.30364(10) 0.0439(6) Uani 1 1 d . . . . .
H02C H 0.855847 0.576128 1.319041 0.053 Uiso 1 1 calc R U . . .
H02E H 0.897956 0.591520 1.327474 0.053 Uiso 1 1 calc R U . . .
C02U C 0.92249(7) 0.2668(2) 1.05108(10) 0.0406(5) Uani 1 1 d . . . . .
C02V C 0.93012(7) 0.3342(2) 1.09655(10) 0.0464(6) Uani 1 1 d . . . . .
H02V H 0.931367 0.307870 1.132364 0.056 Uiso 1 1 calc R U . . .
C02W C 0.70979(7) 0.4434(2) 0.50947(10) 0.0445(6) Uani 1 1 d D . . . .
F7 F 0.80140(17) 0.4259(4) 1.1174(2) 0.1017(15) Uani 0.703(12) 1 d . . P F 2
F02Y F 0.68757(7) 0.4111(5) 0.72433(12) 0.1016(18) Uani 0.789(8) 1 d D . P D 1
C02Z C 0.96397(8) 0.2982(2) 0.90956(10) 0.0483(6) Uani 1 1 d . . . . .
H02Z H 0.973220 0.286169 0.948367 0.058 Uiso 1 1 calc R U . . .
C030 C 0.82805(8) 0.3942(2) 1.04560(10) 0.0455(6) Uani 1 1 d D . . . .
C031 C 0.60316(8) 0.91364(19) 0.50473(10) 0.0459(6) Uani 1 1 d . . . . .
H03F H 0.578801 0.913428 0.509374 0.055 Uiso 1 1 calc R U . . .
H03G H 0.617353 0.968098 0.530040 0.055 Uiso 1 1 calc R U . . .
C032 C 0.70044(7) 0.2804(2) 0.46043(11) 0.0429(5) Uani 1 1 d D . . . .
F19 F 0.7113(5) 0.4357(10) 0.6045(3) 0.115(4) Uani 0.289(10) 1 d . . P B 2
C034 C 0.58496(8) 1.0570(2) 0.43444(11) 0.0487(6) Uani 1 1 d . . . . .
H03H H 0.561356 1.059781 0.441693 0.058 Uiso 1 1 calc R U . . .
H03M H 0.601250 1.106728 0.460284 0.058 Uiso 1 1 calc R U . . .
C035 C 0.92825(8) 0.3979(2) 0.83326(10) 0.0460(6) Uani 1 1 d . . . . .
H035 H 0.912572 0.455325 0.818859 0.055 Uiso 1 1 calc R U . . .
C036 C 0.58666(7) 0.10662(19) 0.21535(10) 0.0407(5) Uani 1 1 d . . . . .
F1 F 0.6776(4) 0.1177(7) 0.4143(4) 0.129(4) Uani 0.443(15) 1 d . . P E 2
C038 C 0.65729(7) 0.3753(2) 0.15309(10) 0.0431(6) Uani 1 1 d . . . . .
C039 C 0.60004(10) 0.9458(2) 0.44574(11) 0.0541(7) Uani 1 1 d . . . . .
H03N H 0.584084 0.895731 0.419625 0.065 Uiso 1 1 calc R U . . .
H03O H 0.623998 0.942935 0.439698 0.065 Uiso 1 1 calc R U . . .
C03A C 0.60048(8) 0.71927(19) 0.48431(10) 0.0472(6) Uani 1 1 d . . . . .
H03P H 0.601266 0.735398 0.446250 0.057 Uiso 1 1 calc R U . . .
H03Q H 0.613535 0.651993 0.495738 0.057 Uiso 1 1 calc R U . . .
C03B C 0.93892(8) 0.3327(2) 0.79706(10) 0.0485(6) Uani 1 1 d . . . . .
C03C C 0.80523(7) 0.6633(2) 0.90710(11) 0.0462(6) Uani 1 1 d . . . . .
H03C H 0.782660 0.630334 0.902659 0.055 Uiso 1 1 calc R U . . .
C03D C 0.53438(9) 0.4191(2) 0.09928(10) 0.0502(7) Uani 1 1 d . . . . .
C03E C 0.65921(9) 0.8043(2) 0.52084(13) 0.0554(7) Uani 1 1 d . . . . .
H03R H 0.669252 0.733206 0.532503 0.067 Uiso 1 1 calc R U . . .
H03S H 0.659049 0.814381 0.481819 0.067 Uiso 1 1 calc R U . . .
B1 B 0.57960(6) 0.45774(18) 0.31129(9) 0.0269(4) Uani 1 1 d . . . . .
C03G C 0.80785(8) 0.3303(2) 0.69824(10) 0.0507(6) Uani 1 1 d . . . . .
F20 F 0.7526(2) 0.5109(18) 0.5825(5) 0.115(6) Uani 0.289(10) 1 d . . P B 2
C03I C 0.96608(7) 0.6295(2) 0.93468(10) 0.0467(6) Uani 1 1 d . . . . .
H03I H 0.986608 0.586888 0.937487 0.056 Uiso 1 1 calc R U . . .
C03J C 0.94153(8) 0.8079(2) 0.93541(11) 0.0488(6) Uani 1 1 d D . . . .
H03J H 0.944797 0.882228 0.939380 0.059 Uiso 1 1 calc R U . . .
C03K C 0.83972(8) 0.8293(2) 0.92026(12) 0.0515(7) Uani 1 1 d . . . . .
H03K H 0.841008 0.903968 0.924354 0.062 Uiso 1 1 calc R U . . .
C03L C 0.96205(8) 0.2490(2) 0.81668(11) 0.0523(7) Uani 1 1 d . . . . .
H03L H 0.969096 0.203646 0.791696 0.063 Uiso 1 1 calc R U . . .
C03M C 0.77673(7) 0.4397(2) 0.28985(11) 0.0479(6) Uani 1 1 d . . . . .
C03N C 0.80491(7) 0.1275(2) 0.97994(11) 0.0462(6) Uani 1 1 d . . . . .
C03O C 0.63840(9) 0.6944(2) 0.61243(11) 0.0522(7) Uani 1 1 d . . . . .
H03T H 0.664506 0.703749 0.618651 0.063 Uiso 1 1 calc R U . . .
H03U H 0.630737 0.629875 0.589813 0.063 Uiso 1 1 calc R U . . .
C03P C 0.88052(8) 0.4390(2) 1.30350(12) 0.0506(6) Uani 1 1 d . . . . .
H03A H 0.859065 0.406989 1.277006 0.061 Uiso 1 1 calc R U . . .
H03B H 0.901540 0.422128 1.290568 0.061 Uiso 1 1 calc R U . . .
B2 B 0.66572(6) 0.50516(19) 0.35118(9) 0.0286(5) Uani 1 1 d . . . . .
C03R C 0.97467(8) 0.2326(2) 0.87326(12) 0.0550(7) Uani 1 1 d D . . . .
C03S C 0.70717(7) 0.4026(2) 0.77756(12) 0.0491(5) Uani 1 1 d D . . . .
F8 F 0.8303(3) 0.5515(3) 1.09706(17) 0.109(3) Uani 0.703(12) 1 d . . P F 2
C03U C 0.63069(8) 0.6818(2) 0.66852(12) 0.0553(7) Uani 1 1 d . . . . .
H03V H 0.604930 0.665070 0.661622 0.066 Uiso 1 1 calc R U . . .
H03W H 0.644734 0.621274 0.688649 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6082(9) 0.356(3) 0.5157(9) 0.059(3) Uani 0.238(11) 1 d D . P A 2
C03W C 0.86031(10) 0.7441(2) 1.17755(11) 0.0586(7) Uani 1 1 d . . . . .
H03D H 0.880089 0.713391 1.165319 0.070 Uiso 1 1 calc R U . . .
H03E H 0.837943 0.707147 1.157047 0.070 Uiso 1 1 calc R U . . .
C03X C 0.80763(8) 0.7722(2) 0.91360(13) 0.0540(7) Uani 1 1 d . . . . .
H03X H 0.786605 0.810233 0.913577 0.065 Uiso 1 1 calc R U . . .
C03Y C 0.91761(8) 0.1517(2) 1.06000(11) 0.0513(6) Uani 1 1 d . . . . .
C03Z C 0.68406(9) 0.8855(3) 0.55619(15) 0.0658(8) Uani 1 1 d . . . . .
H03Y H 0.679535 0.888671 0.592806 0.079 Uiso 1 1 calc R U . . .
H H 0.678103 0.955578 0.538451 0.079 Uiso 1 1 calc R U . . .
C040 C 0.83977(9) 0.7715(2) 1.26172(12) 0.0555(7) Uani 1 1 d D . . . .
H04A H 0.844425 0.749709 1.300927 0.067 Uiso 1 1 calc R U . . .
H04B H 0.842785 0.849176 1.261288 0.067 Uiso 1 1 calc R U . . .
B041 B 0.83569(7) 0.4724(2) 0.89841(10) 0.0337(5) Uani 1 1 d . . . . .
C042 C 0.97024(8) 0.7375(2) 0.93854(12) 0.0522(7) Uani 1 1 d . . . . .
H042 H 0.993517 0.766099 0.943549 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7199(8) 0.497(2) 0.5643(8) 0.068(3) Uani 0.289(10) 1 d D . P B 2
C044 C 0.58055(11) 1.0916(2) 0.37570(13) 0.0681(9) Uani 1 1 d . . . . .
H04Z H 0.562969 1.046008 0.350037 0.102 Uiso 1 1 calc R U . . .
HA H 0.603672 1.086450 0.367858 0.102 Uiso 1 1 calc R U . . .
HB H 0.572133 1.164985 0.370959 0.102 Uiso 1 1 calc R U . . .
C045 C 0.56184(9) 0.7030(3) 0.48254(14) 0.0647(8) Uani 1 1 d . . . . .
H04 H 0.560953 0.676006 0.518978 0.078 Uiso 1 1 calc R U . . .
HC H 0.549259 0.771917 0.476063 0.078 Uiso 1 1 calc R U . . .
C046 C 0.88590(9) 0.3905(3) 1.36056(14) 0.0636(8) Uani 1 1 d . . . . .
H04C H 0.888343 0.313695 1.358284 0.095 Uiso 1 1 calc R U . . .
H04D H 0.865146 0.406896 1.373560 0.095 Uiso 1 1 calc R U . . .
H04E H 0.907673 0.419728 1.386619 0.095 Uiso 1 1 calc R U . . .
C0 C 0.4845(3) 0.2785(13) 0.3783(7) 0.0536(16) Uani 0.508(12) 1 d D . P C 2
C048 C 0.90415(10) 0.7664(3) 1.27249(13) 0.0636(8) Uani 1 1 d . . . . .
H04F H 0.904359 0.842890 1.264217 0.076 Uiso 1 1 calc R U . . .
H04G H 0.906507 0.759332 1.312520 0.076 Uiso 1 1 calc R U . . .
C049 C 0.94418(12) 0.5168(3) 1.13648(12) 0.0723(10) Uani 1 1 d . . . . .
C2 C 0.7004(5) 0.1624(9) 0.4582(8) 0.066(2) Uani 0.443(15) 1 d D . P E 2
C04B C 0.80184(9) 0.7456(3) 1.23126(14) 0.0666(8) Uani 1 1 d . . . . .
H04H H 0.798038 0.668454 1.232835 0.080 Uiso 1 1 calc R U . . .
H04I H 0.796796 0.766085 1.191795 0.080 Uiso 1 1 calc R U . . .
C4 C 0.8285(3) 0.4478(8) 1.0992(3) 0.0680(13) Uani 0.703(12) 1 d D . P F 2
F2 F 0.6912(5) 0.1176(5) 0.4989(5) 0.127(5) Uani 0.443(15) 1 d . . P E 2
C04E C 0.54299(11) 0.6285(3) 0.43887(15) 0.0727(10) Uani 1 1 d . . . . .
H1 H 0.541991 0.660266 0.402544 0.087 Uiso 1 1 calc R U . . .
HD H 0.557753 0.563654 0.442912 0.087 Uiso 1 1 calc R U . . .
F13 F 1.03093(18) 0.1541(7) 0.9069(6) 0.133(4) Uani 0.573(13) 1 d . . P G 2
F14 F 0.9894(3) 0.0535(4) 0.8618(2) 0.105(3) Uani 0.573(13) 1 d . . P G 2
C04H C 0.92609(10) 0.3504(3) 0.73607(12) 0.0734(11) Uani 1 1 d . . . . .
F38B F 0.4839(3) 0.1777(5) 0.3525(4) 0.085(2) Uani 0.508(12) 1 d . . P C 2
C04J C 0.50655(11) 0.5970(3) 0.43698(17) 0.0850(12) Uani 1 1 d . . . . .
H2 H 0.494103 0.569173 0.400038 0.127 Uiso 1 1 calc R U . . .
HE H 0.493493 0.658475 0.444717 0.127 Uiso 1 1 calc R U . . .
HF H 0.507628 0.542232 0.464920 0.127 Uiso 1 1 calc R U . . .
C04K C 0.63970(12) 0.7788(3) 0.70489(13) 0.0788(11) Uani 1 1 d . . . . .
H3 H 0.621479 0.833371 0.690461 0.118 Uiso 1 1 calc R U . . .
HG H 0.663288 0.805718 0.704941 0.118 Uiso 1 1 calc R U . . .
HH H 0.640165 0.760413 0.742863 0.118 Uiso 1 1 calc R U . . .
B04L B 0.92536(11) 0.4558(2) 0.93030(12) 0.0513(8) Uani 1 1 d . . . . .
C04M C 0.84926(15) 0.8723(4) 1.09855(17) 0.0946(13) Uani 1 1 d . . . . .
H04J H 0.828571 0.827195 1.079437 0.114 Uiso 1 1 calc R U . . .
H04K H 0.842445 0.946611 1.088309 0.114 Uiso 1 1 calc R U . . .
C6 C 0.9968(2) 0.1363(7) 0.8930(5) 0.0666(15) Uani 0.573(13) 1 d D . P G 2
C04O C 0.85658(15) 0.8599(3) 1.16107(16) 0.0931(14) Uani 1 1 d . . . . .
H04L H 0.878927 0.897939 1.180593 0.112 Uiso 1 1 calc R U . . .
H04M H 0.836621 0.891747 1.172439 0.112 Uiso 1 1 calc R U . . .
C04P C 0.77631(10) 0.8035(4) 1.25652(17) 0.0824(11) Uani 1 1 d . . . . .
H04N H 0.781859 0.783111 1.296078 0.099 Uiso 1 1 calc R U . . .
H04O H 0.780576 0.880391 1.255096 0.099 Uiso 1 1 calc R U . . .
F40B F 0.46198(11) 0.3293(6) 0.3422(4) 0.090(3) Uani 0.508(12) 1 d . . P C 2
C04R C 0.72460(13) 0.8640(4) 0.5655(2) 0.0992(14) Uani 1 1 d . . . . .
H4 H 0.738485 0.922739 0.587680 0.119 Uiso 1 1 calc R U . . .
HI H 0.731232 0.798532 0.587719 0.119 Uiso 1 1 calc R U . . .
C04S C 0.93671(11) 0.7160(4) 1.2616(2) 0.0917(13) Uani 1 1 d D . . . .
H04R H 0.935366 0.639162 1.268148 0.110 Uiso 0.499(19) 1 calc R U P H 2
H04S H 0.934145 0.725157 1.221629 0.110 Uiso 0.499(19) 1 calc R U P H 2
H04P H 0.932398 0.705885 1.221235 0.110 Uiso 0.501(19) 1 calc R U P H 1
H04Q H 0.941402 0.646030 1.279908 0.110 Uiso 0.501(19) 1 calc R U P H 1
C12 C 0.9730(3) 0.7506(16) 1.2924(7) 0.111(5) Uani 0.499(19) 1 d D . P H 2
H12A H 0.977109 0.737179 1.332439 0.133 Uiso 0.499(19) 1 calc R U P H 2
H12B H 0.990743 0.708460 1.280172 0.133 Uiso 0.499(19) 1 calc R U P H 2
C04U C 0.73788(12) 0.7819(5) 1.2286(2) 0.1131(18) Uani 1 1 d . . . . .
H04T H 0.731126 0.812101 1.191168 0.170 Uiso 1 1 calc R U . . .
H04U H 0.723260 0.813936 1.250005 0.170 Uiso 1 1 calc R U . . .
H04V H 0.733835 0.705371 1.226235 0.170 Uiso 1 1 calc R U . . .
C04V C 0.73515(17) 0.8528(5) 0.5156(3) 0.1211(18) Uani 1 1 d . . . . .
H5 H 0.726234 0.913268 0.491143 0.182 Uiso 1 1 calc R U . . .
HJ H 0.724990 0.787399 0.496531 0.182 Uiso 1 1 calc R U . . .
HK H 0.761391 0.850099 0.525190 0.182 Uiso 1 1 calc R U . . .
C04W C 0.8786(2) 0.8456(6) 1.0793(2) 0.151(3) Uani 1 1 d . . . . .
H04W H 0.873988 0.870030 1.040950 0.227 Uiso 1 1 calc R U . . .
H04X H 0.881759 0.768717 1.080718 0.227 Uiso 1 1 calc R U . . .
H04Y H 0.900365 0.879423 1.102845 0.227 Uiso 1 1 calc R U . . .
C13 C 0.9786(3) 0.8593(15) 1.2843(11) 0.148(7) Uani 0.499(19) 1 d D . P H 2
F39A F 0.4742(2) 0.2535(11) 0.4203(3) 0.090(2) Uani 0.492(12) 1 d . . P C 1
C1 C 0.4878(3) 0.2687(14) 0.3865(6) 0.0555(17) Uani 0.492(12) 1 d D . P C 1
F38A F 0.4756(3) 0.2192(11) 0.3412(4) 0.118(5) Uani 0.492(12) 1 d . . P C 1
F40A F 0.46333(12) 0.3512(4) 0.3865(5) 0.099(3) Uani 0.492(12) 1 d . . P C 1
F3 F 0.73162(17) 0.1280(7) 0.4536(5) 0.098(2) Uani 0.557(15) 1 d . . P E 1
F4 F 0.67573(15) 0.1151(5) 0.4398(5) 0.100(3) Uani 0.557(15) 1 d . . P E 1
C3 C 0.7053(3) 0.1633(7) 0.4623(7) 0.0540(14) Uani 0.557(15) 1 d D . P E 1
F5 F 0.7197(3) 0.1252(4) 0.5123(2) 0.109(3) Uani 0.557(15) 1 d . . P E 1
F9 F 0.8619(4) 0.3824(11) 1.1429(5) 0.076(3) Uani 0.297(12) 1 d . . P F 1
F10 F 0.8079(3) 0.4787(17) 1.1138(7) 0.120(6) Uani 0.297(12) 1 d . . P F 1
F11 F 0.8597(4) 0.5260(8) 1.1100(3) 0.070(3) Uani 0.297(12) 1 d . . P F 1
C5 C 0.8387(5) 0.442(2) 1.1031(6) 0.057(2) Uani 0.297(12) 1 d D . P F 1
F15 F 0.9971(4) 0.0922(12) 0.9258(8) 0.172(5) Uani 0.427(13) 1 d . . P G 1
F16 F 1.0342(3) 0.1995(13) 0.9293(4) 0.136(4) Uani 0.427(13) 1 d . . P G 1
F17 F 1.0168(4) 0.1108(13) 0.8587(3) 0.137(6) Uani 0.427(13) 1 d . . P G 1
C7 C 1.0048(5) 0.1588(15) 0.8975(8) 0.108(3) Uani 0.427(13) 1 d D . P G 1
F1A F 0.6993(2) 0.5734(5) 0.5685(3) 0.0962(19) Uani 0.711(10) 1 d . . P B 1
F1B F 0.7405(2) 0.4533(4) 0.60517(14) 0.105(3) Uani 0.711(10) 1 d . . P B 1
F1C F 0.74747(14) 0.5836(4) 0.5573(2) 0.1045(16) Uani 0.711(10) 1 d . . P B 1
C9 C 0.7238(3) 0.5073(7) 0.5617(3) 0.0615(13) Uani 0.711(10) 1 d D . P B 1
F1D F 0.63402(11) 0.2852(5) 0.52114(19) 0.0816(13) Uani 0.762(11) 1 d . . P A 1
F1E F 0.62682(13) 0.4386(3) 0.52835(13) 0.0792(13) Uani 0.762(11) 1 d . . P A 1
F1F F 0.59070(10) 0.3428(7) 0.55567(13) 0.105(2) Uani 0.762(11) 1 d . . P A 1
C11 C 0.6055(2) 0.3495(11) 0.5166(2) 0.0485(10) Uani 0.762(11) 1 d D . P A 1
C14 C 0.9690(3) 0.7888(10) 1.2848(4) 0.092(4) Uani 0.501(19) 1 d D . P H 1
H14A H 0.991470 0.747659 1.291826 0.110 Uiso 0.501(19) 1 calc R U P H 1
H14B H 0.968006 0.819601 1.320429 0.110 Uiso 0.501(19) 1 calc R U P H 1
C15 C 0.9686(3) 0.8782(8) 1.2428(6) 0.091(4) Uani 0.501(19) 1 d . . P H 1
H15A H 0.970488 0.847574 1.208069 0.137 Uiso 0.501(19) 1 calc R U P H 1
H15B H 0.988883 0.925852 1.258249 0.137 Uiso 0.501(19) 1 calc R U P H 1
H15C H 0.946065 0.917975 1.235426 0.137 Uiso 0.501(19) 1 calc R U P H 1
F01O F 0.6885(3) 0.3317(13) 0.7502(9) 0.101(6) Uani 0.211(8) 1 d D . P D 2
F24 F 0.6985(3) 0.4040(17) 0.8270(4) 0.091(5) Uani 0.211(8) 1 d D . P D 2
F02Z F 0.6899(3) 0.4899(9) 0.7546(7) 0.084(5) Uani 0.211(8) 1 d D . P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
B2 F001 B1 163.54(14) . . ?
B041 F002 B04L 142.85(15) . . ?
C10 F21 F23 70(2) . . ?
C02P N00Q C031 105.74(17) . . ?
C02P N00Q C03E 111.4(2) . . ?
C031 N00Q C03E 110.9(2) . . ?
C03A N00Q C02P 111.1(2) . . ?
C03A N00Q C031 110.9(2) . . ?
C03A N00Q C03E 106.9(2) . . ?
C01A C00T B1 118.93(18) . . ?
C01C C00T C01A 116.96(19) . . ?
C01C C00T B1 123.87(19) . . ?
C016 C00U C00X 142.32(19) . . ?
C016 C00U C017 126.82(19) . . ?
C017 C00U C00X 90.80(17) . . ?
C00Y C00V C00Z 117.11(18) . . ?
C00Y C00V B1 122.94(18) . . ?
C00Z C00V B1 119.90(17) . . ?
C011 C00X C00U 142.23(19) . . ?
C011 C00X C01G 126.6(2) . . ?
C01G C00X C00U 90.92(17) . . ?
C00V C00Y H00Y 119.4 . . ?
C01D C00Y C00V 121.11(19) . . ?
C01D C00Y H00Y 119.4 . . ?
C00V C00Z H00Z 119.2 . . ?
C010 C00Z C00V 121.57(19) . . ?
C010 C00Z H00Z 119.2 . . ?
C00Z C010 C036 120.0(2) . . ?
C01E C010 C00Z 120.5(2) . . ?
C01E C010 C036 119.40(19) . . ?
C00X C011 C028 111.88(19) . . ?
C00X C011 B2 120.89(18) . . ?
C028 C011 B2 127.15(19) . . ?
C014 C012 C01W 116.45(19) . . ?
C014 C012 B2 118.32(18) . . ?
C01W C012 B2 125.19(19) . . ?
C012 C014 H014 119.1 . . ?
C01H C014 C012 121.8(2) . . ?
C01H C014 H014 119.1 . . ?
C00U C016 C01I 111.77(18) . . ?
C00U C016 B1 120.53(18) . . ?
C01I C016 B1 127.60(18) . . ?
C00U C017 C01G 89.24(16) . . ?
C025 C017 C00U 120.3(2) . . ?
C025 C017 C01G 150.4(2) . . ?
C01H C018 H018 121.0 . . ?
C01J C018 H018 121.0 . . ?
C01J C018 C01H 118.0(2) . . ?
C02N N019 C048 110.4(2) . . ?
C03W N019 C02N 106.35(19) . . ?
C03W N019 C048 110.5(2) . . ?
C040 N019 C02N 111.4(2) . . ?
C040 N019 C03W 111.3(2) . . ?
C040 N019 C048 107.0(2) . . ?
C00T C01A H01A 119.2 . . ?
C02B C01A C00T 121.7(2) . . ?
C02B C01A H01A 119.2 . . ?
C01P C01B C01Q 116.9(2) . . ?
C01P C01B B2 122.28(19) . . ?
C01Q C01B B2 120.79(19) . . ?
C00T C01C H01C 119.3 . . ?
C029 C01C C00T 121.3(2) . . ?
C029 C01C H01C 119.3 . . ?
C00Y C01D C03D 119.1(2) . . ?
C01E C01D C00Y 120.9(2) . . ?
C01E C01D C03D 120.0(2) . . ?
C010 C01E H01E 120.6 . . ?
C01D C01E C010 118.76(19) . . ?
C01D C01E H01E 120.6 . . ?
C027 C01F C01K 91.18(19) . . ?
C02A C01F C01K 142.9(2) . . ?
C02A C01F C027 125.8(2) . . ?
C00X C01G C017 89.03(16) . . ?
C026 C01G C00X 120.7(2) . . ?
C026 C01G C017 150.0(2) . . ?
C014 C01H C03M 119.3(2) . . ?
C018 C01H C014 121.0(2) . . ?
C018 C01H C03M 119.7(2) . . ?
C016 C01I H01I 118.6 . . ?
C01X C01I C016 122.8(2) . . ?
C01X C01I H01I 118.6 . . ?
C018 C01J C01W 121.2(2) . . ?
C018 C01J C038 119.3(2) . . ?
C01W C01J C038 119.4(2) . . ?
C022 C01K C01F 143.0(2) . . ?
C022 C01K C02F 126.6(2) . . ?
C02F C01K C01F 90.39(19) . . ?
C01Y C01L H01L 118.9 . . ?
C02I C01L H01L 118.9 . . ?
C02I C01L C01Y 122.3(2) . . ?
C01O C01M H01M 118.9 . . ?
C01O C01M C01T 122.2(2) . . ?
C01T C01M H01M 118.9 . . ?
C01M C01O C01Z 116.4(2) . . ?
C01M C01O B041 121.50(19) . . ?
C01Z C01O B041 122.1(2) . . ?
C01B C01P H01P 119.2 . . ?
C01B C01P C02W 121.5(2) . . ?
C02W C01P H01P 119.2 . . ?
C01B C01Q H01Q 119.4 . . ?
C032 C01Q C01B 121.2(2) . . ?
C032 C01Q H01Q 119.4 . . ?
C024 C01R H01R 119.4 . . ?
C024 C01R C02H 121.1(2) . . ?
C02H C01R H01R 119.4 . . ?
C01M C01T C03N 119.1(2) . . ?
C02G C01T C01M 120.6(2) . . ?
C02G C01T C03N 120.3(2) . . ?
C012 C01W H01W 119.3 . . ?
C01J C01W C012 121.4(2) . . ?
C01J C01W H01W 119.3 . . ?
C01I C01X H01X 118.3 . . ?
C01I C01X C025 123.3(2) . . ?
C025 C01X H01X 118.3 . . ?
C01L C01Y B041 119.96(19) . . ?
C020 C01Y C01L 116.0(2) . . ?
C020 C01Y B041 124.0(2) . . ?
C01O C01Z H01Z 119.3 . . ?
C030 C01Z C01O 121.4(2) . . ?
C030 C01Z H01Z 119.3 . . ?
C01Y C020 H020 119.2 . . ?
C023 C020 C01Y 121.7(2) . . ?
C023 C020 H020 119.2 . . ?
C01K C022 C03C 111.3(2) . . ?
C01K C022 B041 121.1(2) . . ?
C03C C022 B041 127.5(2) . . ?
C020 C023 C03G 119.2(2) . . ?
C02D C023 C020 121.0(2) . . ?
C02D C023 C03G 119.8(2) . . ?
C01R C024 C02L 117.3(2) . . ?
C01R C024 B04L 121.3(2) . . ?
C02L C024 B04L 121.5(2) . . ?
C017 C025 C01X 114.9(2) . . ?
C017 C025 H025 122.6 . . ?
C01X C025 H025 122.6 . . ?
C01G C026 H026 122.6 . . ?
C01G C026 C02R 114.9(2) . . ?
C02R C026 H026 122.6 . . ?
C01F C027 C02F 89.10(19) . . ?
C03J C027 C01F 121.0(2) . . ?
C03J C027 C02F 149.8(2) . . ?
C011 C028 H028 118.6 . . ?
C02R C028 C011 122.7(2) . . ?
C02R C028 H028 118.6 . . ?
C01C C029 C10 115.2(14) . . ?
C01C C029 C11 120.4(4) . . ?
C02O C029 C01C 121.2(2) . . ?
C02O C029 C10 123.6(14) . . ?
C02O C029 C11 118.5(4) . . ?
C01F C02A C03I 112.3(2) . . ?
C01F C02A B04L 120.5(2) . . ?
C03I C02A B04L 126.7(2) . . ?
C01A C02B C0 115.0(6) . . ?
C01A C02B C1 123.2(5) . . ?
C02O C02B C01A 120.5(2) . . ?
C02O C02B C0 124.5(6) . . ?
C02O C02B C1 116.3(5) . . ?
F21 F23 C10 54.6(19) . . ?
C023 C02D H02D 120.8 . . ?
C023 C02D C02I 118.4(2) . . ?
C02I C02D H02D 120.8 . . ?
C01K C02F C027 89.31(19) . . ?
C03K C02F C01K 121.0(2) . . ?
C03K C02F C027 149.6(2) . . ?
C01T C02G H02G 120.9 . . ?
C01T C02G C030 118.1(2) . . ?
C030 C02G H02G 120.9 . . ?
C01R C02H C049 118.0(2) . . ?
C02V C02H C01R 120.5(2) . . ?
C02V C02H C049 121.6(2) . . ?
C01L C02I C02D 120.5(2) . . ?
C01L C02I C03S 120.1(2) . . ?
C02D C02I C03S 119.4(2) . . ?
C02W C02J H02J 120.8 . . ?
C02W C02J C032 118.5(2) . . ?
C032 C02J H02J 120.8 . . ?
C024 C02L H02L 119.1 . . ?
C02U C02L C024 121.7(2) . . ?
C02U C02L H02L 119.1 . . ?
C02Z C02M C035 116.8(2) . . ?
C02Z C02M B04L 124.0(2) . . ?
C035 C02M B04L 119.2(2) . . ?
N019 C02N H02A 108.3 . . ?
N019 C02N H02B 108.3 . . ?
H02A C02N H02B 107.4 . . ?
C02T C02N N019 116.1(2) . . ?
C02T C02N H02A 108.3 . . ?
C02T C02N H02B 108.3 . . ?
C029 C02O C02B 118.3(2) . . ?
C029 C02O H02O 120.8 . . ?
C02B C02O H02O 120.8 . . ?
N00Q C02P H02F 108.2 . . ?
N00Q C02P H02H 108.2 . . ?
H02F C02P H02H 107.4 . . ?
C03O C02P N00Q 116.2(2) . . ?
C03O C02P H02F 108.2 . . ?
C03O C02P H02H 108.2 . . ?
C026 C02R H02R 118.4 . . ?
C028 C02R C026 123.2(2) . . ?
C028 C02R H02R 118.4 . . ?
C02N C02T H02C 109.7 . . ?
C02N C02T H02E 109.7 . . ?
C02N C02T C03P 110.0(2) . . ?
H02C C02T H02E 108.2 . . ?
C03P C02T H02C 109.7 . . ?
C03P C02T H02E 109.7 . . ?
C02L C02U C02V 120.3(2) . . ?
C02L C02U C03Y 121.0(2) . . ?
C02V C02U C03Y 118.7(2) . . ?
C02H C02V C02U 119.1(2) . . ?
C02H C02V H02V 120.4 . . ?
C02U C02V H02V 120.4 . . ?
C01P C02W C8 122.6(14) . . ?
C01P C02W C9 118.0(4) . . ?
C02J C02W C01P 120.8(2) . . ?
C02J C02W C8 116.4(13) . . ?
C02J C02W C9 121.1(4) . . ?
C02M C02Z H02Z 119.1 . . ?
C03R C02Z C02M 121.8(2) . . ?
C03R C02Z H02Z 119.1 . . ?
C01Z C030 C4 120.6(5) . . ?
C01Z C030 C5 119.2(10) . . ?
C02G C030 C01Z 121.2(2) . . ?
C02G C030 C4 117.9(4) . . ?
C02G C030 C5 118.7(10) . . ?
N00Q C031 H03F 108.3 . . ?
N00Q C031 H03G 108.3 . . ?
H03F C031 H03G 107.4 . . ?
C039 C031 N00Q 115.79(19) . . ?
C039 C031 H03F 108.3 . . ?
C039 C031 H03G 108.3 . . ?
C01Q C032 C2 117.1(8) . . ?
C01Q C032 C3 121.6(7) . . ?
C02J C032 C01Q 121.1(2) . . ?
C02J C032 C2 121.8(8) . . ?
C02J C032 C3 117.2(6) . . ?
H03H C034 H03M 107.9 . . ?
C039 C034 H03H 109.1 . . ?
C039 C034 H03M 109.1 . . ?
C044 C034 H03H 109.1 . . ?
C044 C034 H03M 109.1 . . ?
C044 C034 C039 112.4(2) . . ?
C02M C035 H035 119.3 . . ?
C03B C035 C02M 121.4(2) . . ?
C03B C035 H035 119.3 . . ?
F004 C036 C010 113.0(2) . . ?
F00E C036 F004 104.9(2) . . ?
F00E C036 C010 111.9(2) . . ?
F00H C036 F004 106.5(2) . . ?
F00H C036 F00E 106.9(2) . . ?
F00H C036 C010 113.0(2) . . ?
F003 C038 F006 104.8(2) . . ?
F003 C038 F00J 107.4(2) . . ?
F003 C038 C01J 112.6(2) . . ?
F006 C038 C01J 112.5(2) . . ?
F00J C038 F006 105.7(2) . . ?
F00J C038 C01J 113.3(2) . . ?
C031 C039 C034 110.4(2) . . ?
C031 C039 H03N 109.6 . . ?
C031 C039 H03O 109.6 . . ?
C034 C039 H03N 109.6 . . ?
C034 C039 H03O 109.6 . . ?
H03N C039 H03O 108.1 . . ?
N00Q C03A H03P 108.3 . . ?
N00Q C03A H03Q 108.3 . . ?
H03P C03A H03Q 107.4 . . ?
C045 C03A N00Q 115.8(2) . . ?
C045 C03A H03P 108.3 . . ?
C045 C03A H03Q 108.3 . . ?
C035 C03B C03L 120.8(2) . . ?
C035 C03B C04H 121.2(3) . . ?
C03L C03B C04H 118.1(2) . . ?
C022 C03C H03C 118.5 . . ?
C03X C03C C022 122.9(3) . . ?
C03X C03C H03C 118.5 . . ?
F007 C03D C01D 112.4(2) . . ?
F00P C03D F007 104.5(2) . . ?
F00P C03D F00S 107.7(3) . . ?
F00P C03D C01D 112.9(2) . . ?
F00S C03D F007 105.3(3) . . ?
F00S C03D C01D 113.4(2) . . ?
N00Q C03E H03R 108.3 . . ?
N00Q C03E H03S 108.3 . . ?
H03R C03E H03S 107.4 . . ?
C03Z C03E N00Q 116.0(2) . . ?
C03Z C03E H03R 108.3 . . ?
C03Z C03E H03S 108.3 . . ?
C00T B1 F001 104.66(15) . . ?
C00V B1 F001 102.15(15) . . ?
C00V B1 C00T 114.26(17) . . ?
C016 B1 F001 105.27(15) . . ?
C016 B1 C00T 111.25(17) . . ?
C016 B1 C00V 117.48(17) . . ?
F008 C03G C023 112.5(2) . . ?
F009 C03G F008 106.5(2) . . ?
F009 C03G C023 112.1(2) . . ?
F00A C03G F008 106.2(2) . . ?
F00A C03G F009 106.0(3) . . ?
F00A C03G C023 113.0(2) . . ?
C02A C03I H03I 118.6 . . ?
C042 C03I C02A 122.8(3) . . ?
C042 C03I H03I 118.6 . . ?
C027 C03J H03J 122.6 . . ?
C027 C03J C042 114.8(2) . . ?
C042 C03J H03J 122.6 . . ?
C02F C03K H03K 122.6 . . ?
C02F C03K C03X 114.8(2) . . ?
C03X C03K H03K 122.6 . . ?
C03B C03L H03L 120.7 . . ?
C03R C03L C03B 118.7(2) . . ?
C03R C03L H03L 120.7 . . ?
F005 C03M F00F 105.7(2) . . ?
F005 C03M F00N 107.0(2) . . ?
F005 C03M C01H 112.7(2) . . ?
F00F C03M C01H 112.4(2) . . ?
F00N C03M F00F 105.8(2) . . ?
F00N C03M C01H 112.7(2) . . ?
F00B C03N F00C 105.3(2) . . ?
F00B C03N C01T 113.5(2) . . ?
F00C C03N C01T 112.4(2) . . ?
F00L C03N F00B 107.1(2) . . ?
F00L C03N F00C 105.7(2) . . ?
F00L C03N C01T 112.2(2) . . ?
C02P C03O H03T 109.7 . . ?
C02P C03O H03U 109.7 . . ?
C02P C03O C03U 110.0(2) . . ?
H03T C03O H03U 108.2 . . ?
C03U C03O H03T 109.7 . . ?
C03U C03O H03U 109.7 . . ?
C02T C03P H03A 109.1 . . ?
C02T C03P H03B 109.1 . . ?
H03A C03P H03B 107.9 . . ?
C046 C03P C02T 112.4(2) . . ?
C046 C03P H03A 109.1 . . ?
C046 C03P H03B 109.1 . . ?
C011 B2 F001 104.89(16) . . ?
C011 B2 C012 112.78(17) . . ?
C011 B2 C01B 116.32(17) . . ?
C012 B2 F001 105.32(15) . . ?
C012 B2 C01B 112.87(17) . . ?
C01B B2 F001 103.16(16) . . ?
C02Z C03R C6 121.7(6) . . ?
C02Z C03R C7 117.4(8) . . ?
C03L C03R C02Z 120.5(3) . . ?
C03L C03R C6 117.5(6) . . ?
C03L C03R C7 121.2(8) . . ?
F01N C03S C02I 111.4(2) . . ?
F01N C03S F02Y 103.8(3) . . ?
F021 C03S F01N 108.7(3) . . ?
F021 C03S C02I 113.2(2) . . ?
F021 C03S F02Y 108.1(3) . . ?
F02Y C03S C02I 111.0(3) . . ?
F01O C03S C02I 118.2(6) . . ?
F01O C03S F24 104.7(12) . . ?
F01O C03S F02Z 102.7(10) . . ?
F24 C03S C02I 115.6(5) . . ?
F02Z C03S C02I 114.2(5) . . ?
F02Z C03S F24 98.9(9) . . ?
C03O C03U H03V 108.8 . . ?
C03O C03U H03W 108.8 . . ?
H03V C03U H03W 107.7 . . ?
C04K C03U C03O 113.6(3) . . ?
C04K C03U H03V 108.8 . . ?
C04K C03U H03W 108.8 . . ?
F21 C10 C029 114(3) . . ?
F21 C10 F23 55.1(19) . . ?
F22 C10 F21 132.0(18) . . ?
F22 C10 C029 111(3) . . ?
F22 C10 F23 101(3) . . ?
F23 C10 C029 100.6(19) . . ?
N019 C03W H03D 108.3 . . ?
N019 C03W H03E 108.3 . . ?
H03D C03W H03E 107.4 . . ?
C04O C03W N019 115.9(2) . . ?
C04O C03W H03D 108.3 . . ?
C04O C03W H03E 108.3 . . ?
C03C C03X C03K 123.3(3) . . ?
C03C C03X H03X 118.4 . . ?
C03K C03X H03X 118.4 . . ?
F00D C03Y C02U 112.5(2) . . ?
F00K C03Y F00D 104.9(2) . . ?
F00K C03Y C02U 111.5(2) . . ?
F00M C03Y F00D 106.9(3) . . ?
F00M C03Y F00K 107.2(3) . . ?
F00M C03Y C02U 113.4(2) . . ?
C03E C03Z H03Y 108.6 . . ?
C03E C03Z H 108.6 . . ?
C03E C03Z C04R 114.7(3) . . ?
H03Y C03Z H 107.6 . . ?
C04R C03Z H03Y 108.6 . . ?
C04R C03Z H 108.6 . . ?
N019 C040 H04A 108.4 . . ?
N019 C040 H04B 108.4 . . ?
H04A C040 H04B 107.5 . . ?
C04B C040 N019 115.4(2) . . ?
C04B C040 H04A 108.4 . . ?
C04B C040 H04B 108.4 . . ?
F002 B041 C01O 106.96(17) . . ?
C01Y B041 F002 104.08(16) . . ?
C01Y B041 C01O 111.45(19) . . ?
C022 B041 F002 107.19(18) . . ?
C022 B041 C01O 113.65(18) . . ?
C022 B041 C01Y 112.77(19) . . ?
C03I C042 C03J 123.1(3) . . ?
C03I C042 H042 118.4 . . ?
C03J C042 H042 118.4 . . ?
F18 C8 C02W 121(2) . . ?
F18 C8 F19 72.2(17) . . ?
F18 C8 F20 124.5(18) . . ?
F19 C8 C02W 111.6(18) . . ?
F20 C8 C02W 112.0(17) . . ?
F20 C8 F19 105(2) . . ?
C034 C044 H04Z 109.5 . . ?
C034 C044 HA 109.5 . . ?
C034 C044 HB 109.5 . . ?
H04Z C044 HA 109.5 . . ?
H04Z C044 HB 109.5 . . ?
HA C044 HB 109.5 . . ?
C03A C045 H04 109.1 . . ?
C03A C045 HC 109.1 . . ?
H04 C045 HC 107.8 . . ?
C04E C045 C03A 112.6(3) . . ?
C04E C045 H04 109.1 . . ?
C04E C045 HC 109.1 . . ?
C03P C046 H04C 109.5 . . ?
C03P C046 H04D 109.5 . . ?
C03P C046 H04E 109.5 . . ?
H04C C046 H04D 109.5 . . ?
H04C C046 H04E 109.5 . . ?
H04D C046 H04E 109.5 . . ?
C02B C0 F39B 101.2(9) . . ?
F38B C0 F39B 83.9(9) . . ?
F38B C0 C02B 106.4(11) . . ?
F40B C0 F39B 135.3(10) . . ?
F40B C0 C02B 118.4(9) . . ?
F40B C0 F38B 102.5(12) . . ?
N019 C048 H04F 108.3 . . ?
N019 C048 H04G 108.3 . . ?
H04F C048 H04G 107.4 . . ?
C04S C048 N019 115.8(3) . . ?
C04S C048 H04F 108.3 . . ?
C04S C048 H04G 108.3 . . ?
F00I C049 F42 106.1(3) . . ?
F00I C049 C02H 113.0(3) . . ?
F42 C049 C02H 111.7(3) . . ?
F41 C049 F00I 106.2(3) . . ?
F41 C049 F42 106.8(4) . . ?
F41 C049 C02H 112.6(3) . . ?
F0 C2 C032 108.2(13) . . ?
F1 C2 F0 82.4(14) . . ?
F1 C2 C032 116.9(12) . . ?
F2 C2 F0 130.1(12) . . ?
F2 C2 C032 113.5(13) . . ?
F2 C2 F1 101.3(15) . . ?
C040 C04B H04H 109.5 . . ?
C040 C04B H04I 109.5 . . ?
C040 C04B C04P 110.6(3) . . ?
H04H C04B H04I 108.1 . . ?
C04P C04B H04H 109.5 . . ?
C04P C04B H04I 109.5 . . ?
F6 C4 F7 99.3(8) . . ?
F6 C4 C030 111.9(7) . . ?
F6 C4 F8 109.5(7) . . ?
F7 C4 C030 115.0(6) . . ?
F7 C4 F8 106.5(7) . . ?
F8 C4 C030 113.5(6) . . ?
C045 C04E H1 107.9 . . ?
C045 C04E HD 107.9 . . ?
H1 C04E HD 107.2 . . ?
C04J C04E C045 117.7(3) . . ?
C04J C04E H1 107.9 . . ?
C04J C04E HD 107.9 . . ?
F00G C04H F013 104.8(3) . . ?
F00G C04H C03B 113.5(2) . . ?
F013 C04H C03B 111.3(3) . . ?
F01U C04H F00G 108.6(3) . . ?
F01U C04H F013 104.7(3) . . ?
F01U C04H C03B 113.2(3) . . ?
C04E C04J H2 109.5 . . ?
C04E C04J HE 109.5 . . ?
C04E C04J HF 109.5 . . ?
H2 C04J HE 109.5 . . ?
H2 C04J HF 109.5 . . ?
HE C04J HF 109.5 . . ?
C03U C04K H3 109.5 . . ?
C03U C04K HG 109.5 . . ?
C03U C04K HH 109.5 . . ?
H3 C04K HG 109.5 . . ?
H3 C04K HH 109.5 . . ?
HG C04K HH 109.5 . . ?
C024 B04L F002 100.1(2) . . ?
C024 B04L C02M 117.8(2) . . ?
C02A B04L F002 103.4(2) . . ?
C02A B04L C024 115.8(2) . . ?
C02A B04L C02M 116.4(2) . . ?
C02M B04L F002 98.3(2) . . ?
H04J C04M H04K 107.6 . . ?
C04O C04M H04J 108.7 . . ?
C04O C04M H04K 108.7 . . ?
C04W C04M H04J 108.7 . . ?
C04W C04M H04K 108.7 . . ?
C04W C04M C04O 114.0(5) . . ?
F12 C6 C03R 111.2(8) . . ?
F13 C6 F12 102.6(9) . . ?
F13 C6 C03R 113.3(7) . . ?
F14 C6 F12 101.5(7) . . ?
F14 C6 C03R 117.2(8) . . ?
F14 C6 F13 109.4(8) . . ?
C03W C04O C04M 110.8(3) . . ?
C03W C04O H04L 109.5 . . ?
C03W C04O H04M 109.5 . . ?
C04M C04O H04L 109.5 . . ?
C04M C04O H04M 109.5 . . ?
H04L C04O H04M 108.1 . . ?
C04B C04P H04N 108.7 . . ?
C04B C04P H04O 108.7 . . ?
H04N C04P H04O 107.6 . . ?
C04U C04P C04B 114.1(3) . . ?
C04U C04P H04N 108.7 . . ?
C04U C04P H04O 108.7 . . ?
C03Z C04R H4 108.5 . . ?
C03Z C04R HI 108.5 . . ?
H4 C04R HI 107.5 . . ?
C04V C04R C03Z 115.1(5) . . ?
C04V C04R H4 108.5 . . ?
C04V C04R HI 108.5 . . ?
C048 C04S H04R 107.2 . . ?
C048 C04S H04S 107.2 . . ?
C048 C04S H04P 110.0 . . ?
C048 C04S H04Q 110.0 . . ?
C048 C04S C14 108.4(7) . . ?
H04R C04S H04S 106.8 . . ?
H04P C04S H04Q 108.4 . . ?
C12 C04S C048 120.5(6) . . ?
C12 C04S H04R 107.2 . . ?
C12 C04S H04S 107.2 . . ?
C14 C04S H04P 110.0 . . ?
C14 C04S H04Q 110.0 . . ?
C04S C12 H12A 109.1 . . ?
C04S C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C04S 112.3(12) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C04P C04U H04T 109.5 . . ?
C04P C04U H04U 109.5 . . ?
C04P C04U H04V 109.5 . . ?
H04T C04U H04U 109.5 . . ?
H04T C04U H04V 109.5 . . ?
H04U C04U H04V 109.5 . . ?
C04R C04V H5 109.5 . . ?
C04R C04V HJ 109.5 . . ?
C04R C04V HK 109.5 . . ?
H5 C04V HJ 109.5 . . ?
H5 C04V HK 109.5 . . ?
HJ C04V HK 109.5 . . ?
C04M C04W H04W 109.5 . . ?
C04M C04W H04X 109.5 . . ?
C04M C04W H04Y 109.5 . . ?
H04W C04W H04X 109.5 . . ?
H04W C04W H04Y 109.5 . . ?
H04X C04W H04Y 109.5 . . ?
F39A C1 C02B 125.7(12) . . ?
F39A C1 F38A 117.1(12) . . ?
F39A C1 F40A 70.3(14) . . ?
F38A C1 C02B 115.0(12) . . ?
F38A C1 F40A 106.9(10) . . ?
F40A C1 C02B 108.2(11) . . ?
F3 C3 C032 118.3(11) . . ?
F3 C3 F4 116.7(11) . . ?
F3 C3 F5 83.7(10) . . ?
F4 C3 C032 111.7(8) . . ?
F4 C3 F5 109.0(10) . . ?
F5 C3 C032 114.2(10) . . ?
F9 C5 C030 114.9(16) . . ?
F9 C5 F10 117.9(16) . . ?
F10 C5 C030 108.1(12) . . ?
F11 C5 C030 115.7(14) . . ?
F11 C5 F9 95.6(11) . . ?
F11 C5 F10 103.9(16) . . ?
F15 C7 C03R 112.4(17) . . ?
F15 C7 F16 104.1(18) . . ?
F15 C7 F17 108.4(16) . . ?
F16 C7 C03R 117.0(14) . . ?
F16 C7 F17 101.3(16) . . ?
F17 C7 C03R 112.7(13) . . ?
F1A C9 C02W 111.5(8) . . ?
F1A C9 F1C 95.4(7) . . ?
F1B C9 C02W 114.8(7) . . ?
F1B C9 F1A 115.4(7) . . ?
F1B C9 F1C 105.0(8) . . ?
F1C C9 C02W 113.0(6) . . ?
F1D C11 C029 111.7(8) . . ?
F1D C11 F1E 92.7(6) . . ?
F1E C11 C029 111.5(6) . . ?
F1F C11 C029 116.5(6) . . ?
F1F C11 F1D 116.0(8) . . ?
F1F C11 F1E 105.5(9) . . ?
C04S C14 H14A 109.7 . . ?
C04S C14 H14B 109.7 . . ?
C04S C14 C15 109.7(8) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
F001 B1 1.656(2) . ?
F001 B2 1.642(3) . ?
F002 B041 1.623(3) . ?
F002 B04L 1.914(4) . ?
F003 C038 1.325(3) . ?
F004 C036 1.333(3) . ?
F005 C03M 1.323(3) . ?
F006 C038 1.341(3) . ?
F007 C03D 1.342(3) . ?
F008 C03G 1.342(3) . ?
F009 C03G 1.337(3) . ?
F00A C03G 1.336(3) . ?
F00B C03N 1.332(3) . ?
F00C C03N 1.337(3) . ?
F00D C03Y 1.338(3) . ?
F00E C036 1.330(3) . ?
F00F C03M 1.336(4) . ?
F00G C04H 1.325(4) . ?
F00H C036 1.325(3) . ?
F00I C049 1.336(3) . ?
F00J C038 1.328(3) . ?
F00K C03Y 1.331(3) . ?
F00L C03N 1.324(3) . ?
F00M C03Y 1.323(3) . ?
F00N C03M 1.335(3) . ?
F21 F23 1.28(3) . ?
F21 C10 1.27(5) . ?
F00P C03D 1.315(4) . ?
N00Q C02P 1.522(3) . ?
N00Q C031 1.525(3) . ?
N00Q C03A 1.520(3) . ?
N00Q C03E 1.530(4) . ?
F18 C8 1.18(3) . ?
F00S C03D 1.317(3) . ?
C00T C01A 1.400(3) . ?
C00T C01C 1.395(3) . ?
C00T B1 1.611(3) . ?
C00U C00X 1.487(3) . ?
C00U C016 1.367(3) . ?
C00U C017 1.419(3) . ?
C00V C00Y 1.395(3) . ?
C00V C00Z 1.401(3) . ?
C00V B1 1.610(3) . ?
F39B C0 1.554(18) . ?
C00X C011 1.366(3) . ?
C00X C01G 1.420(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C01D 1.395(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.387(3) . ?
C010 C01E 1.386(3) . ?
C010 C036 1.499(3) . ?
C011 C028 1.429(3) . ?
C011 B2 1.604(3) . ?
C012 C014 1.400(3) . ?
C012 C01W 1.401(3) . ?
C012 B2 1.611(3) . ?
F013 C04H 1.365(5) . ?
C014 H014 0.9500 . ?
C014 C01H 1.392(3) . ?
F22 C10 1.23(5) . ?
C016 C01I 1.431(3) . ?
C016 B1 1.597(3) . ?
C017 C01G 1.529(3) . ?
C017 C025 1.375(3) . ?
C018 H018 0.9500 . ?
C018 C01H 1.387(3) . ?
C018 C01J 1.381(3) . ?
N019 C02N 1.526(3) . ?
N019 C03W 1.525(3) . ?
N019 C040 1.505(4) . ?
N019 C048 1.535(4) . ?
C01A H01A 0.9500 . ?
C01A C02B 1.394(3) . ?
C01B C01P 1.396(3) . ?
C01B C01Q 1.402(3) . ?
C01B B2 1.613(3) . ?
C01C H01C 0.9500 . ?
C01C C029 1.395(3) . ?
C01D C01E 1.381(3) . ?
C01D C03D 1.497(3) . ?
C01E H01E 0.9500 . ?
C01F C01K 1.489(3) . ?
C01F C027 1.415(3) . ?
C01F C02A 1.368(3) . ?
C01G C026 1.365(3) . ?
C01H C03M 1.498(3) . ?
C01I H01I 0.9500 . ?
C01I C01X 1.380(3) . ?
C01J C01W 1.398(3) . ?
C01J C038 1.496(3) . ?
C01K C022 1.369(3) . ?
C01K C02F 1.423(3) . ?
C01L H01L 0.9500 . ?
C01L C01Y 1.405(3) . ?
C01L C02I 1.389(3) . ?
C01M H01M 0.9500 . ?
C01M C01O 1.391(3) . ?
C01M C01T 1.391(3) . ?
F01N C03S 1.319(4) . ?
C01O C01Z 1.399(3) . ?
C01O B041 1.626(3) . ?
C01P H01P 0.9500 . ?
C01P C02W 1.397(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C032 1.389(3) . ?
C01R H01R 0.9500 . ?
C01R C024 1.394(3) . ?
C01R C02H 1.400(3) . ?
F42 C049 1.338(5) . ?
C01T C02G 1.381(3) . ?
C01T C03N 1.491(3) . ?
F01U C04H 1.296(4) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C025 1.417(3) . ?
C01Y C020 1.401(3) . ?
C01Y B041 1.617(3) . ?
C01Z H01Z 0.9500 . ?
C01Z C030 1.388(3) . ?
C020 H020 0.9500 . ?
C020 C023 1.397(3) . ?
F021 C03S 1.273(4) . ?
C022 C03C 1.431(3) . ?
C022 B041 1.610(3) . ?
C023 C02D 1.381(4) . ?
C023 C03G 1.497(3) . ?
C024 C02L 1.397(3) . ?
C024 B04L 1.596(3) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02R 1.419(3) . ?
C027 C02F 1.528(4) . ?
C027 C03J 1.368(4) . ?
C028 H028 0.9500 . ?
C028 C02R 1.384(3) . ?
C029 C02O 1.383(4) . ?
C029 C10 1.517(16) . ?
C029 C11 1.494(6) . ?
C02A C03I 1.425(4) . ?
C02A B04L 1.587(4) . ?
C02B C02O 1.391(4) . ?
C02B C0 1.526(9) . ?
C02B C1 1.466(10) . ?
F23 C10 1.47(4) . ?
C02D H02D 0.9500 . ?
C02D C02I 1.391(3) . ?
F0 C2 1.42(2) . ?
C02F C03K 1.359(4) . ?
C02G H02G 0.9500 . ?
C02G C030 1.385(4) . ?
C02H C02V 1.380(4) . ?
C02H C049 1.500(4) . ?
C02I C03S 1.500(4) . ?
C02J H02J 0.9500 . ?
C02J C02W 1.378(4) . ?
C02J C032 1.388(4) . ?
F6 C4 1.280(8) . ?
C02L H02L 0.9500 . ?
C02L C02U 1.385(3) . ?
C02M C02Z 1.392(4) . ?
C02M C035 1.399(3) . ?
C02M B04L 1.597(4) . ?
C02N H02A 0.9900 . ?
C02N H02B 0.9900 . ?
C02N C02T 1.516(4) . ?
C02O H02O 0.9500 . ?
C02P H02F 0.9900 . ?
C02P H02H 0.9900 . ?
C02P C03O 1.518(4) . ?
F41 C049 1.319(5) . ?
C02R H02R 0.9500 . ?
F12 C6 1.420(13) . ?
C02T H02C 0.9900 . ?
C02T H02E 0.9900 . ?
C02T C03P 1.522(4) . ?
C02U C02V 1.389(4) . ?
C02U C03Y 1.495(4) . ?
C02V H02V 0.9500 . ?
C02W C8 1.484(14) . ?
C02W C9 1.503(7) . ?
F7 C4 1.300(10) . ?
F02Y C03S 1.339(4) . ?
C02Z H02Z 0.9500 . ?
C02Z C03R 1.387(4) . ?
C030 C4 1.507(7) . ?
C030 C5 1.511(13) . ?
C031 H03F 0.9900 . ?
C031 H03G 0.9900 . ?
C031 C039 1.511(3) . ?
C032 C2 1.494(12) . ?
C032 C3 1.492(9) . ?
F19 C8 1.39(3) . ?
C034 H03H 0.9900 . ?
C034 H03M 0.9900 . ?
C034 C039 1.519(3) . ?
C034 C044 1.505(4) . ?
C035 H035 0.9500 . ?
C035 C03B 1.382(4) . ?
F1 C2 1.32(2) . ?
C039 H03N 0.9900 . ?
C039 H03O 0.9900 . ?
C03A H03P 0.9900 . ?
C03A H03Q 0.9900 . ?
C03A C045 1.508(5) . ?
C03B C03L 1.384(4) . ?
C03B C04H 1.487(4) . ?
C03C H03C 0.9500 . ?
C03C C03X 1.387(4) . ?
C03E H03R 0.9900 . ?
C03E H03S 0.9900 . ?
C03E C03Z 1.510(5) . ?
F20 C8 1.23(3) . ?
C03I H03I 0.9500 . ?
C03I C042 1.376(4) . ?
C03J H03J 0.9500 . ?
C03J C042 1.415(4) . ?
C03K H03K 0.9500 . ?
C03K C03X 1.411(4) . ?
C03L H03L 0.9500 . ?
C03L C03R 1.380(4) . ?
C03O H03T 0.9900 . ?
C03O H03U 0.9900 . ?
C03O C03U 1.538(4) . ?
C03P H03A 0.9900 . ?
C03P H03B 0.9900 . ?
C03P C046 1.520(4) . ?
C03R C6 1.490(8) . ?
C03R C7 1.485(12) . ?
C03S F01O 1.230(9) . ?
C03S F24 1.385(9) . ?
C03S F02Z 1.336(9) . ?
F8 C4 1.316(10) . ?
C03U H03V 0.9900 . ?
C03U H03W 0.9900 . ?
C03U C04K 1.511(5) . ?
C03W H03D 0.9900 . ?
C03W H03E 0.9900 . ?
C03W C04O 1.519(5) . ?
C03X H03X 0.9500 . ?
C03Z H03Y 0.9900 . ?
C03Z H 0.9900 . ?
C03Z C04R 1.551(6) . ?
C040 H04A 0.9900 . ?
C040 H04B 0.9900 . ?
C040 C04B 1.488(5) . ?
C042 H042 0.9500 . ?
C044 H04Z 0.9800 . ?
C044 HA 0.9800 . ?
C044 HB 0.9800 . ?
C045 H04 0.9900 . ?
C045 HC 0.9900 . ?
C045 C04E 1.471(4) . ?
C046 H04C 0.9800 . ?
C046 H04D 0.9800 . ?
C046 H04E 0.9800 . ?
C0 F38B 1.43(2) . ?
C0 F40B 1.242(14) . ?
C048 H04F 0.9900 . ?
C048 H04G 0.9900 . ?
C048 C04S 1.516(6) . ?
C2 F2 1.31(2) . ?
C04B H04H 0.9900 . ?
C04B H04I 0.9900 . ?
C04B C04P 1.518(5) . ?
C04E H1 0.9900 . ?
C04E HD 0.9900 . ?
C04E C04J 1.463(6) . ?
F13 C6 1.293(10) . ?
F14 C6 1.291(11) . ?
C04J H2 0.9800 . ?
C04J HE 0.9800 . ?
C04J HF 0.9800 . ?
C04K H3 0.9800 . ?
C04K HG 0.9800 . ?
C04K HH 0.9800 . ?
C04M H04J 0.9900 . ?
C04M H04K 0.9900 . ?
C04M C04O 1.525(5) . ?
C04M C04W 1.407(8) . ?
C04O H04L 0.9900 . ?
C04O H04M 0.9900 . ?
C04P H04N 0.9900 . ?
C04P H04O 0.9900 . ?
C04P C04U 1.481(6) . ?
C04R H4 0.9900 . ?
C04R HI 0.9900 . ?
C04R C04V 1.441(7) . ?
C04S H04R 0.9900 . ?
C04S H04S 0.9900 . ?
C04S H04P 0.9900 . ?
C04S H04Q 0.9900 . ?
C04S C12 1.467(10) . ?
C04S C14 1.529(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.417(16) . ?
C04U H04T 0.9800 . ?
C04U H04U 0.9800 . ?
C04U H04V 0.9800 . ?
C04V H5 0.9800 . ?
C04V HJ 0.9800 . ?
C04V HK 0.9800 . ?
C04W H04W 0.9800 . ?
C04W H04X 0.9800 . ?
C04W H04Y 0.9800 . ?
F39A C1 1.145(17) . ?
C1 F38A 1.26(2) . ?
C1 F40A 1.415(19) . ?
F3 C3 1.196(17) . ?
F4 C3 1.280(12) . ?
C3 F5 1.311(16) . ?
F9 C5 1.36(2) . ?
F10 C5 1.39(2) . ?
F11 C5 1.32(2) . ?
F15 C7 1.20(2) . ?
F16 C7 1.30(2) . ?
F17 C7 1.35(2) . ?
F1A C9 1.317(12) . ?
F1B C9 1.294(10) . ?
F1C C9 1.362(11) . ?
F1D C11 1.355(14) . ?
F1E C11 1.379(11) . ?
F1F C11 1.282(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.547(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
F21 F23 C10 F22 -134.3(18) . . . . ?
F21 F23 C10 C029 112(3) . . . . ?
N00Q C02P C03O C03U -174.2(2) . . . . ?
N00Q C031 C039 C034 -176.0(3) . . . . ?
N00Q C03A C045 C04E 171.9(3) . . . . ?
N00Q C03E C03Z C04R 164.9(3) . . . . ?
C00T C01A C02B C02O 0.4(4) . . . . ?
C00T C01A C02B C0 178.0(8) . . . . ?
C00T C01A C02B C1 -177.5(10) . . . . ?
C00T C01C C029 C02O 0.7(3) . . . . ?
C00T C01C C029 C10 -178(2) . . . . ?
C00T C01C C029 C11 -178.8(7) . . . . ?
C00U C00X C011 C028 173.8(2) . . . . ?
C00U C00X C011 B2 -3.0(4) . . . . ?
C00U C00X C01G C017 0.57(15) . . . . ?
C00U C00X C01G C026 -175.5(2) . . . . ?
C00U C016 C01I C01X 1.1(3) . . . . ?
C00U C016 B1 F001 -5.6(2) . . . . ?
C00U C016 B1 C00T 107.2(2) . . . . ?
C00U C016 B1 C00V -118.4(2) . . . . ?
C00U C017 C01G C00X -0.60(16) . . . . ?
C00U C017 C01G C026 172.6(4) . . . . ?
C00U C017 C025 C01X 0.0(3) . . . . ?
C00V C00Y C01D C01E 0.3(3) . . . . ?
C00V C00Y C01D C03D -179.7(2) . . . . ?
C00V C00Z C010 C01E -0.3(3) . . . . ?
C00V C00Z C010 C036 -178.4(2) . . . . ?
C00X C00U C016 C01I -178.5(2) . . . . ?
C00X C00U C016 B1 4.8(4) . . . . ?
C00X C00U C017 C01G 0.57(15) . . . . ?
C00X C00U C017 C025 179.5(2) . . . . ?
C00X C011 C028 C02R -1.1(3) . . . . ?
C00X C011 B2 F001 -0.9(2) . . . . ?
C00X C011 B2 C012 113.2(2) . . . . ?
C00X C011 B2 C01B -114.1(2) . . . . ?
C00X C01G C026 C02R -1.1(3) . . . . ?
C00Y C00V C00Z C010 1.0(3) . . . . ?
C00Y C00V B1 F001 -110.3(2) . . . . ?
C00Y C00V B1 C00T 137.3(2) . . . . ?
C00Y C00V B1 C016 4.2(3) . . . . ?
C00Y C01D C01E C010 0.4(4) . . . . ?
C00Y C01D C03D F007 51.7(3) . . . . ?
C00Y C01D C03D F00P -66.3(3) . . . . ?
C00Y C01D C03D F00S 170.9(3) . . . . ?
C00Z C00V C00Y C01D -1.0(3) . . . . ?
C00Z C00V B1 F001 67.2(2) . . . . ?
C00Z C00V B1 C00T -45.2(3) . . . . ?
C00Z C00V B1 C016 -178.25(18) . . . . ?
C00Z C010 C01E C01D -0.4(3) . . . . ?
C00Z C010 C036 F004 -34.1(3) . . . . ?
C00Z C010 C036 F00E 84.1(3) . . . . ?
C00Z C010 C036 F00H -155.1(2) . . . . ?
C011 C00X C01G C017 176.2(2) . . . . ?
C011 C00X C01G C026 0.1(3) . . . . ?
C011 C028 C02R C026 0.2(4) . . . . ?
C012 C014 C01H C018 -1.5(3) . . . . ?
C012 C014 C01H C03M -179.2(2) . . . . ?
C014 C012 C01W C01J -0.1(3) . . . . ?
C014 C012 B2 F001 -163.34(17) . . . . ?
C014 C012 B2 C011 82.8(2) . . . . ?
C014 C012 B2 C01B -51.5(3) . . . . ?
C014 C01H C03M F005 -39.7(3) . . . . ?
C014 C01H C03M F00F 79.7(3) . . . . ?
C014 C01H C03M F00N -160.9(2) . . . . ?
C016 C00U C00X C011 2.1(5) . . . . ?
C016 C00U C00X C01G 176.4(3) . . . . ?
C016 C00U C017 C01G -177.1(2) . . . . ?
C016 C00U C017 C025 1.7(3) . . . . ?
C016 C01I C01X C025 0.4(3) . . . . ?
C017 C00U C00X C011 -174.9(3) . . . . ?
C017 C00U C00X C01G -0.62(16) . . . . ?
C017 C00U C016 C01I -2.2(3) . . . . ?
C017 C00U C016 B1 -178.99(19) . . . . ?
C017 C01G C026 C02R -173.2(3) . . . . ?
C018 C01H C03M F005 142.6(2) . . . . ?
C018 C01H C03M F00F -98.0(3) . . . . ?
C018 C01H C03M F00N 21.4(4) . . . . ?
C018 C01J C01W C012 -0.5(3) . . . . ?
C018 C01J C038 F003 107.5(3) . . . . ?
C018 C01J C038 F006 -134.4(2) . . . . ?
C018 C01J C038 F00J -14.6(3) . . . . ?
N019 C02N C02T C03P -171.1(2) . . . . ?
N019 C03W C04O C04M -179.9(4) . . . . ?
N019 C040 C04B C04P -178.3(3) . . . . ?
N019 C048 C04S C12 -177.9(10) . . . . ?
N019 C048 C04S C14 164.4(5) . . . . ?
C01A C00T C01C C029 -0.3(3) . . . . ?
C01A C00T B1 F001 -164.35(17) . . . . ?
C01A C00T B1 C00V -53.5(3) . . . . ?
C01A C00T B1 C016 82.5(2) . . . . ?
C01A C02B C02O C029 0.0(4) . . . . ?
C01A C02B C0 F39B 166.9(6) . . . . ?
C01A C02B C0 F38B 80.0(10) . . . . ?
C01A C02B C0 F40B -34.6(17) . . . . ?
C01A C02B C1 F39A -161.5(15) . . . . ?
C01A C02B C1 F38A 36.1(19) . . . . ?
C01A C02B C1 F40A -83.2(12) . . . . ?
C01B C01P C02W C02J 0.4(4) . . . . ?
C01B C01P C02W C8 -173.9(13) . . . . ?
C01B C01P C02W C9 177.6(6) . . . . ?
C01B C01Q C032 C02J -1.2(4) . . . . ?
C01B C01Q C032 C2 175.8(9) . . . . ?
C01B C01Q C032 C3 -177.6(6) . . . . ?
C01C C00T C01A C02B -0.2(3) . . . . ?
C01C C00T B1 F001 21.4(3) . . . . ?
C01C C00T B1 C00V 132.3(2) . . . . ?
C01C C00T B1 C016 -91.8(2) . . . . ?
C01C C029 C02O C02B -0.5(4) . . . . ?
C01C C029 C10 F21 -106(3) . . . . ?
C01C C029 C10 F22 92(3) . . . . ?
C01C C029 C10 F23 -162.3(15) . . . . ?
C01C C029 C11 F1D -65.8(10) . . . . ?
C01C C029 C11 F1E 36.4(11) . . . . ?
C01C C029 C11 F1F 157.7(8) . . . . ?
C01E C010 C036 F004 147.8(2) . . . . ?
C01E C010 C036 F00E -93.9(3) . . . . ?
C01E C010 C036 F00H 26.8(3) . . . . ?
C01E C01D C03D F007 -128.4(2) . . . . ?
C01E C01D C03D F00P 113.7(3) . . . . ?
C01E C01D C03D F00S -9.1(4) . . . . ?
C01F C01K C022 C03C 176.3(3) . . . . ?
C01F C01K C022 B041 -4.0(4) . . . . ?
C01F C01K C02F C027 1.03(16) . . . . ?
C01F C01K C02F C03K -177.2(2) . . . . ?
C01F C027 C02F C01K -1.08(17) . . . . ?
C01F C027 C02F C03K 175.9(4) . . . . ?
C01F C027 C03J C042 0.9(3) . . . . ?
C01F C02A C03I C042 2.2(3) . . . . ?
C01F C02A B04L F002 24.9(3) . . . . ?
C01F C02A B04L C024 -83.6(3) . . . . ?
C01F C02A B04L C02M 131.5(3) . . . . ?
C01G C00X C011 C028 1.0(3) . . . . ?
C01G C00X C011 B2 -175.79(19) . . . . ?
C01G C017 C025 C01X 177.7(3) . . . . ?
C01G C026 C02R C028 0.9(4) . . . . ?
C01H C018 C01J C01W 0.1(3) . . . . ?
C01H C018 C01J C038 -177.7(2) . . . . ?
C01I C016 B1 F001 178.17(17) . . . . ?
C01I C016 B1 C00T -69.0(2) . . . . ?
C01I C016 B1 C00V 65.3(3) . . . . ?
C01I C01X C025 C017 -1.0(3) . . . . ?
C01J C018 C01H C014 0.9(3) . . . . ?
C01J C018 C01H C03M 178.6(2) . . . . ?
C01K C01F C027 C02F 1.04(17) . . . . ?
C01K C01F C027 C03J 178.3(2) . . . . ?
C01K C01F C02A C03I -177.2(3) . . . . ?
C01K C01F C02A B04L -3.9(4) . . . . ?
C01K C022 C03C C03X 0.9(4) . . . . ?
C01K C022 B041 F002 -6.9(3) . . . . ?
C01K C022 B041 C01O 111.1(2) . . . . ?
C01K C022 B041 C01Y -120.8(2) . . . . ?
C01K C02F C03K C03X -0.4(4) . . . . ?
C01L C01Y C020 C023 0.0(3) . . . . ?
C01L C01Y B041 F002 170.08(18) . . . . ?
C01L C01Y B041 C01O 55.1(3) . . . . ?
C01L C01Y B041 C022 -74.1(3) . . . . ?
C01L C02I C03S F01N -88.3(4) . . . . ?
C01L C02I C03S F021 34.6(4) . . . . ?
C01L C02I C03S F02Y 156.5(3) . . . . ?
C01L C02I C03S F01O -142.9(14) . . . . ?
C01L C02I C03S F24 -17.6(11) . . . . ?
C01L C02I C03S F02Z 96.1(9) . . . . ?
C01M C01O C01Z C030 0.1(4) . . . . ?
C01M C01O B041 F002 -78.1(2) . . . . ?
C01M C01O B041 C01Y 35.0(3) . . . . ?
C01M C01O B041 C022 163.8(2) . . . . ?
C01M C01T C02G C030 0.1(4) . . . . ?
C01M C01T C03N F00B -179.1(2) . . . . ?
C01M C01T C03N F00C -59.7(3) . . . . ?
C01M C01T C03N F00L 59.3(3) . . . . ?
C01O C01M C01T C02G -0.2(4) . . . . ?
C01O C01M C01T C03N 179.4(2) . . . . ?
C01O C01Z C030 C02G -0.3(4) . . . . ?
C01O C01Z C030 C4 -174.2(5) . . . . ?
C01O C01Z C030 C5 168.8(9) . . . . ?
C01P C01B C01Q C032 1.1(3) . . . . ?
C01P C01B B2 F001 -115.6(2) . . . . ?
C01P C01B B2 C011 -1.4(3) . . . . ?
C01P C01B B2 C012 131.2(2) . . . . ?
C01P C02W C8 F18 59(3) . . . . ?
C01P C02W C8 F19 140.9(17) . . . . ?
C01P C02W C8 F20 -102(3) . . . . ?
C01P C02W C9 F1A 53.8(9) . . . . ?
C01P C02W C9 F1B -172.6(7) . . . . ?
C01P C02W C9 F1C -52.3(10) . . . . ?
C01Q C01B C01P C02W -0.7(3) . . . . ?
C01Q C01B B2 F001 64.8(2) . . . . ?
C01Q C01B B2 C011 179.00(19) . . . . ?
C01Q C01B B2 C012 -48.4(3) . . . . ?
C01Q C032 C2 F0 70.3(14) . . . . ?
C01Q C032 C2 F1 -20(2) . . . . ?
C01Q C032 C2 F2 -137.8(14) . . . . ?
C01Q C032 C3 F3 82.8(12) . . . . ?
C01Q C032 C3 F4 -56.9(15) . . . . ?
C01Q C032 C3 F5 178.9(8) . . . . ?
C01R C024 C02L C02U -1.0(4) . . . . ?
C01R C024 B04L F002 -111.5(2) . . . . ?
C01R C024 B04L C02A -1.0(4) . . . . ?
C01R C024 B04L C02M 143.4(3) . . . . ?
C01R C02H C02V C02U -1.2(4) . . . . ?
C01R C02H C049 F00I 170.2(3) . . . . ?
C01R C02H C049 F42 -70.3(4) . . . . ?
C01R C02H C049 F41 49.8(4) . . . . ?
C01T C01M C01O C01Z 0.1(3) . . . . ?
C01T C01M C01O B041 -178.9(2) . . . . ?
C01T C02G C030 C01Z 0.1(4) . . . . ?
C01T C02G C030 C4 174.3(4) . . . . ?
C01T C02G C030 C5 -169.0(8) . . . . ?
C01W C012 C014 C01H 1.0(3) . . . . ?
C01W C012 B2 F001 19.0(3) . . . . ?
C01W C012 B2 C011 -94.9(2) . . . . ?
C01W C012 B2 C01B 130.8(2) . . . . ?
C01W C01J C038 F003 -70.4(3) . . . . ?
C01W C01J C038 F006 47.7(3) . . . . ?
C01W C01J C038 F00J 167.5(2) . . . . ?
C01Y C01L C02I C02D 1.2(4) . . . . ?
C01Y C01L C02I C03S 179.5(2) . . . . ?
C01Y C020 C023 C02D 1.4(4) . . . . ?
C01Y C020 C023 C03G -178.6(2) . . . . ?
C01Z C01O B041 F002 102.9(2) . . . . ?
C01Z C01O B041 C01Y -144.0(2) . . . . ?
C01Z C01O B041 C022 -15.2(3) . . . . ?
C01Z C030 C4 F6 -117.3(8) . . . . ?
C01Z C030 C4 F7 130.4(7) . . . . ?
C01Z C030 C4 F8 7.4(9) . . . . ?
C01Z C030 C5 F9 -124.3(14) . . . . ?
C01Z C030 C5 F10 101.7(16) . . . . ?
C01Z C030 C5 F11 -14.2(18) . . . . ?
C020 C01Y B041 F002 -9.9(3) . . . . ?
C020 C01Y B041 C01O -124.8(2) . . . . ?
C020 C01Y B041 C022 105.9(2) . . . . ?
C020 C023 C02D C02I -1.5(3) . . . . ?
C020 C023 C03G F008 162.8(2) . . . . ?
C020 C023 C03G F009 42.7(3) . . . . ?
C020 C023 C03G F00A -77.0(3) . . . . ?
C022 C01K C02F C027 -180.0(2) . . . . ?
C022 C01K C02F C03K 1.8(4) . . . . ?
C022 C03C C03X C03K 0.3(5) . . . . ?
C023 C02D C02I C01L 0.2(3) . . . . ?
C023 C02D C02I C03S -178.1(2) . . . . ?
C024 C01R C02H C02V 1.3(4) . . . . ?
C024 C01R C02H C049 -179.7(3) . . . . ?
C024 C02L C02U C02V 1.2(4) . . . . ?
C024 C02L C02U C03Y -176.6(2) . . . . ?
C025 C017 C01G C00X -178.6(4) . . . . ?
C025 C017 C01G C026 -5.4(7) . . . . ?
C027 C01F C01K C022 -179.8(3) . . . . ?
C027 C01F C01K C02F -1.11(18) . . . . ?
C027 C01F C02A C03I -3.7(3) . . . . ?
C027 C01F C02A B04L 169.6(2) . . . . ?
C027 C02F C03K C03X -176.8(4) . . . . ?
C027 C03J C042 C03I -2.2(4) . . . . ?
C028 C011 B2 F001 -177.12(18) . . . . ?
C028 C011 B2 C012 -63.0(3) . . . . ?
C028 C011 B2 C01B 69.7(3) . . . . ?
C02A C01F C01K C022 -5.0(5) . . . . ?
C02A C01F C01K C02F 173.6(3) . . . . ?
C02A C01F C027 C02F -175.0(2) . . . . ?
C02A C01F C027 C03J 2.2(4) . . . . ?
C02A C03I C042 C03J 0.6(4) . . . . ?
F23 F21 C10 F22 71(5) . . . . ?
F23 F21 C10 C029 -86(3) . . . . ?
C02D C023 C03G F008 -17.3(3) . . . . ?
C02D C023 C03G F009 -137.4(3) . . . . ?
C02D C023 C03G F00A 102.9(3) . . . . ?
C02D C02I C03S F01N 90.0(4) . . . . ?
C02D C02I C03S F021 -147.1(4) . . . . ?
C02D C02I C03S F02Y -25.2(4) . . . . ?
C02D C02I C03S F01O 35.4(14) . . . . ?
C02D C02I C03S F24 160.7(10) . . . . ?
C02D C02I C03S F02Z -85.6(9) . . . . ?
C02F C01K C022 C03C -2.0(3) . . . . ?
C02F C01K C022 B041 177.7(2) . . . . ?
C02F C027 C03J C042 175.5(4) . . . . ?
C02F C03K C03X C03C -0.6(4) . . . . ?
C02G C01T C03N F00B 0.6(3) . . . . ?
C02G C01T C03N F00C 119.9(3) . . . . ?
C02G C01T C03N F00L -121.1(3) . . . . ?
C02G C030 C4 F6 68.6(9) . . . . ?
C02G C030 C4 F7 -43.7(9) . . . . ?
C02G C030 C4 F8 -166.8(6) . . . . ?
C02G C030 C5 F9 45.1(16) . . . . ?
C02G C030 C5 F10 -89.0(19) . . . . ?
C02G C030 C5 F11 155.1(12) . . . . ?
C02H C01R C024 C02L -0.2(4) . . . . ?
C02H C01R C024 B04L 179.5(3) . . . . ?
C02I C01L C01Y C020 -1.3(3) . . . . ?
C02I C01L C01Y B041 178.8(2) . . . . ?
C02J C02W C8 F18 -115(3) . . . . ?
C02J C02W C8 F19 -34(2) . . . . ?
C02J C02W C8 F20 83(3) . . . . ?
C02J C02W C9 F1A -128.9(6) . . . . ?
C02J C02W C9 F1B 4.7(12) . . . . ?
C02J C02W C9 F1C 125.0(7) . . . . ?
C02J C032 C2 F0 -112.8(12) . . . . ?
C02J C032 C2 F1 156.6(13) . . . . ?
C02J C032 C2 F2 39(2) . . . . ?
C02J C032 C3 F3 -93.8(14) . . . . ?
C02J C032 C3 F4 126.6(11) . . . . ?
C02J C032 C3 F5 2.3(12) . . . . ?
C02L C024 B04L F002 68.2(3) . . . . ?
C02L C024 B04L C02A 178.7(2) . . . . ?
C02L C024 B04L C02M -36.9(4) . . . . ?
C02L C02U C02V C02H 0.0(4) . . . . ?
C02L C02U C03Y F00D -127.9(3) . . . . ?
C02L C02U C03Y F00K 114.6(3) . . . . ?
C02L C02U C03Y F00M -6.4(4) . . . . ?
C02M C02Z C03R C03L 0.8(5) . . . . ?
C02M C02Z C03R C6 -172.6(5) . . . . ?
C02M C02Z C03R C7 169.7(11) . . . . ?
C02M C035 C03B C03L -0.7(5) . . . . ?
C02M C035 C03B C04H 179.5(3) . . . . ?
C02N N019 C03W C04O 176.0(3) . . . . ?
C02N N019 C040 C04B -64.9(3) . . . . ?
C02N N019 C048 C04S 51.2(4) . . . . ?
C02N C02T C03P C046 -175.5(2) . . . . ?
C02O C029 C10 F21 76(4) . . . . ?
C02O C029 C10 F22 -86(3) . . . . ?
C02O C029 C10 F23 19(3) . . . . ?
C02O C029 C11 F1D 114.8(6) . . . . ?
C02O C029 C11 F1E -143.0(5) . . . . ?
C02O C029 C11 F1F -21.8(14) . . . . ?
C02O C02B C0 F39B -15.6(13) . . . . ?
C02O C02B C0 F38B -102.5(10) . . . . ?
C02O C02B C0 F40B 143.0(11) . . . . ?
C02O C02B C1 F39A 20(2) . . . . ?
C02O C02B C1 F38A -141.9(12) . . . . ?
C02O C02B C1 F40A 98.8(8) . . . . ?
C02P N00Q C031 C039 -176.7(3) . . . . ?
C02P N00Q C03A C045 54.9(3) . . . . ?
C02P N00Q C03E C03Z -58.9(3) . . . . ?
C02P C03O C03U C04K -56.3(4) . . . . ?
C02V C02H C049 F00I -10.9(5) . . . . ?
C02V C02H C049 F42 108.6(3) . . . . ?
C02V C02H C049 F41 -131.3(3) . . . . ?
C02V C02U C03Y F00D 54.3(3) . . . . ?
C02V C02U C03Y F00K -63.2(3) . . . . ?
C02V C02U C03Y F00M 175.7(3) . . . . ?
C02W C02J C032 C01Q 0.8(4) . . . . ?
C02W C02J C032 C2 -176.0(10) . . . . ?
C02W C02J C032 C3 177.4(6) . . . . ?
C02Z C02M C035 C03B 2.2(4) . . . . ?
C02Z C02M B04L F002 -127.6(3) . . . . ?
C02Z C02M B04L C024 -21.4(5) . . . . ?
C02Z C02M B04L C02A 122.8(3) . . . . ?
C02Z C03R C6 F12 25.3(9) . . . . ?
C02Z C03R C6 F13 -89.6(11) . . . . ?
C02Z C03R C6 F14 141.4(9) . . . . ?
C02Z C03R C7 F15 67(2) . . . . ?
C02Z C03R C7 F16 -53(2) . . . . ?
C02Z C03R C7 F17 -170.3(13) . . . . ?
C031 N00Q C02P C03O -171.8(2) . . . . ?
C031 N00Q C03A C045 -62.4(3) . . . . ?
C031 N00Q C03E C03Z 58.6(3) . . . . ?
C032 C02J C02W C01P -0.4(4) . . . . ?
C032 C02J C02W C8 174.2(12) . . . . ?
C032 C02J C02W C9 -177.6(6) . . . . ?
C035 C02M C02Z C03R -2.3(4) . . . . ?
C035 C02M B04L F002 51.7(3) . . . . ?
C035 C02M B04L C024 157.9(3) . . . . ?
C035 C02M B04L C02A -57.8(4) . . . . ?
C035 C03B C03L C03R -0.9(5) . . . . ?
C035 C03B C04H F00G -9.2(5) . . . . ?
C035 C03B C04H F013 -127.1(3) . . . . ?
C035 C03B C04H F01U 115.3(4) . . . . ?
C036 C010 C01E C01D 177.7(2) . . . . ?
C038 C01J C01W C012 177.3(2) . . . . ?
C03A N00Q C02P C03O 67.8(3) . . . . ?
C03A N00Q C031 C039 -56.2(3) . . . . ?
C03A N00Q C03E C03Z 179.7(2) . . . . ?
C03A C045 C04E C04J 173.3(3) . . . . ?
C03B C03L C03R C02Z 0.8(5) . . . . ?
C03B C03L C03R C6 174.5(5) . . . . ?
C03B C03L C03R C7 -167.6(12) . . . . ?
C03C C022 B041 F002 172.7(2) . . . . ?
C03C C022 B041 C01O -69.3(3) . . . . ?
C03C C022 B041 C01Y 58.8(3) . . . . ?
C03D C01D C01E C010 -179.5(2) . . . . ?
C03E N00Q C02P C03O -51.3(3) . . . . ?
C03E N00Q C031 C039 62.4(3) . . . . ?
C03E N00Q C03A C045 176.6(2) . . . . ?
C03E C03Z C04R C04V 55.9(5) . . . . ?
B1 F001 B2 C011 2.3(5) . . . . ?
B1 F001 B2 C012 -116.9(5) . . . . ?
B1 F001 B2 C01B 124.5(4) . . . . ?
B1 C00T C01A C02B -174.8(2) . . . . ?
B1 C00T C01C C029 174.0(2) . . . . ?
B1 C00V C00Y C01D 176.6(2) . . . . ?
B1 C00V C00Z C010 -176.61(19) . . . . ?
B1 C016 C01I C01X 177.6(2) . . . . ?
C03G C023 C02D C02I 178.6(2) . . . . ?
C03I C02A B04L F002 -162.9(2) . . . . ?
C03I C02A B04L C024 88.6(3) . . . . ?
C03I C02A B04L C02M -56.3(4) . . . . ?
C03J C027 C02F C01K -176.4(4) . . . . ?
C03J C027 C02F C03K 0.5(7) . . . . ?
C03L C03B C04H F00G 171.0(3) . . . . ?
C03L C03B C04H F013 53.1(4) . . . . ?
C03L C03B C04H F01U -64.5(5) . . . . ?
C03L C03R C6 F12 -148.2(6) . . . . ?
C03L C03R C6 F13 96.8(10) . . . . ?
C03L C03R C6 F14 -32.2(11) . . . . ?
C03L C03R C7 F15 -124.4(17) . . . . ?
C03L C03R C7 F16 115.3(14) . . . . ?
C03L C03R C7 F17 -2(2) . . . . ?
C03N C01T C02G C030 -179.5(2) . . . . ?
B2 F001 B1 C00T -115.3(5) . . . . ?
B2 F001 B1 C00V 125.3(4) . . . . ?
B2 F001 B1 C016 2.1(5) . . . . ?
B2 C011 C028 C02R 175.4(2) . . . . ?
B2 C012 C014 C01H -176.9(2) . . . . ?
B2 C012 C01W C01J 177.7(2) . . . . ?
B2 C01B C01P C02W 179.7(2) . . . . ?
B2 C01B C01Q C032 -179.3(2) . . . . ?
C10 C029 C02O C02B 178(2) . . . . ?
C03W N019 C02N C02T 177.7(2) . . . . ?
C03W N019 C040 C04B 53.6(3) . . . . ?
C03W N019 C048 C04S -66.1(4) . . . . ?
C03Y C02U C02V C02H 177.8(3) . . . . ?
C040 N019 C02N C02T -60.8(3) . . . . ?
C040 N019 C03W C04O 54.4(4) . . . . ?
C040 N019 C048 C04S 172.6(3) . . . . ?
C040 C04B C04P C04U -179.9(4) . . . . ?
B041 C01O C01Z C030 179.2(2) . . . . ?
B041 C01Y C020 C023 179.9(2) . . . . ?
B041 C022 C03C C03X -178.7(2) . . . . ?
C044 C034 C039 C031 -178.7(3) . . . . ?
C0 C02B C02O C029 -177.4(8) . . . . ?
C048 N019 C02N C02T 57.9(3) . . . . ?
C048 N019 C03W C04O -64.3(4) . . . . ?
C048 N019 C040 C04B 174.4(3) . . . . ?
C048 C04S C12 C13 -59.6(13) . . . . ?
C048 C04S C14 C15 -81.5(11) . . . . ?
C049 C02H C02V C02U 179.9(3) . . . . ?
C04H C03B C03L C03R 178.9(3) . . . . ?
B04L F002 B041 C01O -68.9(3) . . . . ?
B04L F002 B041 C01Y 173.1(2) . . . . ?
B04L F002 B041 C022 53.4(3) . . . . ?
B04L C024 C02L C02U 179.3(3) . . . . ?
B04L C02A C03I C042 -170.5(2) . . . . ?
B04L C02M C02Z C03R 177.0(3) . . . . ?
B04L C02M C035 C03B -177.1(3) . . . . ?
C04W C04M C04O C03W -69.1(6) . . . . ?
C1 C02B C02O C029 178.0(9) . . . . ?
C11 C029 C02O C02B 179.0(7) . . . . ?
