#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:14:08 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132432.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_7132432
loop_
_publ_author_name
'Ju, Shaoying'
'Zhang, Chi'
'Tang, Beili'
'Liu, Liu Leo'
'Stephan, Douglas W.'
'Wu, Yile'
_publ_section_title
;
 The Lewis superacidic aluminium cation:
 [(NHC)Al(C₆F₅)₂]<sup/>.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              698
_journal_page_last               701
_journal_paper_doi               10.1039/d3cc05440c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C78 H72 Al2 F20 N7, B C24 F20, 3(C7 H8)'
_chemical_formula_sum            'C123 H96 Al2 B F40 N7'
_chemical_formula_weight         2496.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-12 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.7770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   58.9625(13)
_cell_length_b                   12.3783(3)
_cell_length_c                   42.5423(17)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67.57
_cell_measurement_theta_min      4.09
_cell_volume                     22790.6(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            246088
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.683
_diffrn_reflns_theta_min         2.042
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.8806.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             10192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.042
_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     1700
_refine_ls_number_reflns         20922
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0411
_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)+(0.0655P)²+4.1426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15788
_reflns_number_total             20922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05440c2.cif
_cod_data_source_block           jusy1
_cod_depositor_comments
'Adding full bibliography for 7132428--7132432.cif.'
_cod_database_code               7132432
_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   0.882
_shelx_estimated_absorpt_t_min   0.783
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C04D-C04M \\sim C2-C1
 with sigma of 0.02
 C04D-C04G \\sim C2-C3
 with sigma of 0.02
 C04D-C04T \\sim C2-C04U
 with sigma of 0.02
 C04M-C04P \\sim C1-C4
 with sigma of 0.02
 C04P-C04Q \\sim C4-C6
 with sigma of 0.02
 C04Q-C04O \\sim C6-C5
 with sigma of 0.02
 C04O-C04G \\sim C5-C3
 with sigma of 0.02
 C04D-C04P \\sim C2-C4
 with sigma of 0.04
 C04D-C04O \\sim C2-C5
 with sigma of 0.04
 C04M-C04Q \\sim C1-C6
 with sigma of 0.04
 C04M-C04G \\sim C1-C3
 with sigma of 0.04
 C04M-C04T \\sim C1-C04U
 with sigma of 0.04
 C04P-C04O \\sim C4-C5
 with sigma of 0.04
 C04Q-C04G \\sim C6-C3
 with sigma of 0.04
 C04G-C04T \\sim C3-C04U
 with sigma of 0.04
 C049-C04F \\sim C0-C8
 with sigma of 0.02
 C049-C04I \\sim C0-C9
 with sigma of 0.02
 C04A-C04E \\sim C7-C12
 with sigma of 0.02
 C04A-C04F \\sim C7-C8
 with sigma of 0.02
 C04E-C04H \\sim C12-C11
 with sigma of 0.02
 C04F-C04R \\sim C8-C10
 with sigma of 0.02
 C04H-C04I \\sim C11-C9
 with sigma of 0.02
 C049-C04A \\sim C0-C7
 with sigma of 0.04
 C049-C04H \\sim C0-C11
 with sigma of 0.04
 C049-C04R \\sim C0-C10
 with sigma of 0.04
 C04A-C04H \\sim C7-C11
 with sigma of 0.04
 C04A-C04R \\sim C7-C10
 with sigma of 0.04
 C04E-C04F \\sim C12-C8
 with sigma of 0.04
 C04E-C04I \\sim C12-C9
 with sigma of 0.04
 C04F-C04I \\sim C8-C9
 with sigma of 0.04
 C04B-C04K \\sim C14-C15
 with sigma of 0.02
 C04B-C04L \\sim C14-C16
 with sigma of 0.02
 C04B-C04S \\sim C14-C13
 with sigma of 0.02
 C04C-C04J \\sim C18-C19
 with sigma of 0.02
 C04C-C04L \\sim C18-C16
 with sigma of 0.02
 C04J-C04N \\sim C19-C17
 with sigma of 0.02
 C04K-C04N \\sim C15-C17
 with sigma of 0.02
 C04B-C04C \\sim C14-C18
 with sigma of 0.04
 C04B-C04N \\sim C14-C17
 with sigma of 0.04
 C04C-C04N \\sim C18-C17
 with sigma of 0.04
 C04J-C04K \\sim C19-C15
 with sigma of 0.04
 C04J-C04L \\sim C19-C16
 with sigma of 0.04
 C04K-C04L \\sim C15-C16
 with sigma of 0.04
 C04K-C04S \\sim C15-C13
 with sigma of 0.04
 C04L-C04S \\sim C16-C13
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C04T \\sim C04D \\sim C04G \\sim C04O \\sim C04Q \\sim C04P \\sim C04M: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C04U \\sim C2 \\sim C1 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C04T \\sim C04D \\sim C04M \\sim C04G \\sim C04P \\sim C04O \\sim C04Q: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C10 \\sim C7 \\sim C12 \\sim C8 \\sim C11 \\sim C0 \\sim C9: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C04R \\sim C049 \\sim C04F \\sim C04I \\sim C04A \\sim C04H \\sim C04E: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C04S \\sim C04B \\sim C04K \\sim C04L \\sim C04N \\sim C04C \\sim C04J: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C2)=Sof(C1)=Sof(H1A)=Sof(C4)=Sof(H4A)=Sof(C6)=Sof(H6A)=Sof(C5)=Sof(H5A)=
 Sof(C3)=Sof(H3A)=Sof(C04U)=Sof(H16)=Sof(HL)=Sof(HM)=1-FVAR(1)
 Sof(C04D)=Sof(C04M)=Sof(H10)=Sof(C04P)=Sof(H11)=Sof(C04Q)=Sof(H12)=Sof(C04O)=
 Sof(H13)=Sof(C04G)=Sof(H14)=Sof(C04T)=Sof(H15)=Sof(HJ)=Sof(HK)=FVAR(1)
 Sof(C7)=Sof(H7A)=Sof(C12)=Sof(H12A)=Sof(C11)=Sof(H11A)=Sof(C9)=Sof(H9A)=
 Sof(C0)=Sof(H0)=Sof(C8)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(2)
 Sof(C049)=Sof(H049)=Sof(C04F)=Sof(C04A)=Sof(H04Y)=Sof(C04E)=Sof(H04Z)=
 Sof(C04H)=Sof(H04)=Sof(C04I)=Sof(H2)=Sof(C04R)=Sof(H3)=Sof(HF)=Sof(HG)=FVAR(2)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(C17)=
 Sof(H17)=Sof(C19)=Sof(H19)=Sof(C18)=Sof(H18)=Sof(C16)=Sof(H16A)=1-FVAR(3)
 Sof(C04B)=Sof(C04K)=Sof(H4)=Sof(C04N)=Sof(H5)=Sof(C04J)=Sof(H6)=Sof(C04C)=
 Sof(H7)=Sof(C04L)=Sof(H8)=Sof(C04S)=Sof(H9)=Sof(HH)=Sof(HI)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C02F(H02F), C02G(H02G), C02N(H02N), C02R(H02R), C02Y(H02Y), C033(H033),
 C03A(H03A), C03H(H03H)
5.b Aromatic/amide H refined with riding coordinates:
 C01T(H01T), C01V(H01V), C023(H023), C02A(H02A), C02V(H02V), C02W(H02W),
 C02X(H02X), C032(H032), C03B(H03B), C03F(H03F), C03J(H03K), C03K(H03L),
 C03M(H03P), C03N(H03Q), C03O(H03R), C03Q(H03V), C049(H049), C04A(H04Y),
 C04E(H04Z), C04H(H04), C04I(H2), C04K(H4), C04N(H5), C04J(H6), C04C(H7),
 C04L(H8), C04M(H10), C04P(H11), C04Q(H12), C04O(H13), C04G(H14), C1(H1A),
 C4(H4A), C6(H6A), C5(H5A), C3(H3A), C7(H7A), C12(H12A), C11(H11A), C9(H9A),
 C0(H0), C15(H15A), C17(H17), C19(H19), C18(H18), C16(H16A)
5.c Fitted hexagon refined as free rotating group:
 C049(C04F,C04A,C04E,C04H,C04I), C04B(C04K,C04N,C04J,C04C,C04L), C04D(C04M,
 C04P,C04Q,C04O,C04G), C2(C1,C4,C6,C5,C3), C7(C12,C11,C9,C0,C8), C14(C15,C17,
 C19,C18,C16)
5.d Idealised Me refined as rotating group:
 C03E(H03C,H03D,H03E), C03I(H03G,H03I,H03J), C03L(H03M,H03N,H03O), C03P(H03S,
 H03T,H03U), C03S(H03W,H03X,H03Y), C03T(H03Z,H,HA), C03W(H03,HB,HC), C03Y(H1,HD,
 HE), C040(H04A,H04B,H04C), C042(H04D,H04E,H04F), C043(H04G,H04H,H04I),
 C044(H04J,H04K,H04L), C045(H04M,H04N,H04O), C046(H04P,H04Q,H04R), C047(H04S,
 H04T,H04U), C048(H04V,H04W,H04X), C04R(H3,HF,HG), C04S(H9,HH,HI), C04T(H15,HJ,
 HK), C04U(H16,HL,HM), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Al01 Al 0.37634(2) 0.82147(4) 0.49268(2) 0.03214(11) Uani 1 1 d . . . . .
Al02 Al 0.50847(2) 0.85990(4) 0.61356(2) 0.03311(11) Uani 1 1 d . . . . .
F003 F 0.32681(3) 0.46578(10) 0.56321(4) 0.0482(3) Uani 1 1 d . . . . .
F004 F 0.37729(3) 0.58346(9) 0.64510(4) 0.0489(3) Uani 1 1 d . . . . .
F005 F 0.27545(3) 0.52247(10) 0.55138(4) 0.0496(3) Uani 1 1 d . . . . .
F006 F 0.36984(3) 0.21993(10) 0.67226(5) 0.0548(3) Uani 1 1 d . . . . .
F007 F 0.54989(3) 0.75663(12) 0.59651(4) 0.0549(3) Uani 1 1 d . . . . .
F008 F 0.42650(3) 0.72645(11) 0.49660(4) 0.0543(3) Uani 1 1 d . . . . .
F009 F 0.27511(3) 0.39446(11) 0.61060(4) 0.0539(3) Uani 1 1 d . . . . .
F00A F 0.43337(3) 0.54500(11) 0.67712(5) 0.0595(3) Uani 1 1 d . . . . .
F00B F 0.36378(3) 0.58591(11) 0.69746(4) 0.0585(3) Uani 1 1 d . . . . .
F00C F 0.40262(3) 0.69289(12) 0.57772(4) 0.0568(3) Uani 1 1 d . . . . .
F00D F 0.45763(3) 0.95472(11) 0.52270(4) 0.0558(3) Uani 1 1 d . . . . .
F00E F 0.26053(3) 0.72735(11) 0.54206(4) 0.0564(3) Uani 1 1 d . . . . .
F00F F 0.30277(4) 0.19537(11) 0.61525(5) 0.0616(4) Uani 1 1 d . . . . .
F00G F 0.33504(3) 0.63892(11) 0.42884(4) 0.0575(3) Uani 1 1 d . . . . .
F00H F 0.33067(3) 0.90252(13) 0.39393(4) 0.0605(3) Uani 1 1 d . . . . .
F00I F 0.29724(3) 0.35172(13) 0.49153(4) 0.0619(4) Uani 1 1 d . . . . .
F00J F 0.29591(3) 0.86776(10) 0.60911(5) 0.0626(4) Uani 1 1 d . . . . .
F00K F 0.48634(4) 0.99484(13) 0.65304(5) 0.0651(4) Uani 1 1 d . . . . .
F00L F 0.55219(3) 1.03256(12) 0.62755(5) 0.0614(3) Uani 1 1 d . . . . .
F00M F 0.27100(3) 0.15872(13) 0.48118(5) 0.0682(4) Uani 1 1 d . . . . .
F00N F 0.44899(3) 0.95247(12) 0.45200(4) 0.0628(4) Uani 1 1 d . . . . .
F00O F 0.49070(4) 0.85139(12) 0.45335(4) 0.0658(4) Uani 1 1 d . . . . .
F00P F 0.45967(3) 0.34628(13) 0.70821(6) 0.0718(4) Uani 1 1 d . . . . .
F00Q F 0.43087(3) 0.70434(13) 0.43808(5) 0.0653(4) Uani 1 1 d . . . . .
F00R F 0.54087(4) 0.75400(14) 0.52586(5) 0.0662(4) Uani 1 1 d . . . . .
F00S F 0.42708(4) 0.18531(12) 0.70570(6) 0.0719(4) Uani 1 1 d . . . . .
F00T F 0.38229(3) 0.36507(15) 0.73313(4) 0.0709(4) Uani 1 1 d . . . . .
F00U F 0.34736(4) 0.79232(12) 0.68742(5) 0.0683(4) Uani 1 1 d . . . . .
F00V F 0.27415(4) 0.08339(11) 0.54436(6) 0.0710(4) Uani 1 1 d . . . . .
N00W N 0.56771(3) 0.75478(13) 0.69282(5) 0.0336(3) Uani 1 1 d . . . . .
F00X F 0.39254(4) 0.48801(14) 0.58690(5) 0.0769(5) Uani 1 1 d . . . . .
N N 0.44261(3) 0.84379(12) 0.56731(5) 0.0328(3) Uani 1 1 d . . . . .
N00Z N 0.35159(4) 1.04341(12) 0.48752(5) 0.0339(3) Uani 1 1 d . . . . .
F010 F 0.35563(4) 0.35671(12) 0.51790(7) 0.0864(6) Uani 1 1 d . . . . .
F011 F 0.26308(4) 0.35141(14) 0.65920(6) 0.0773(5) Uani 1 1 d . . . . .
N012 N 0.53224(3) 0.63527(12) 0.65264(5) 0.0327(3) Uani 1 1 d . . . . .
F013 F 0.32588(4) 0.43535(13) 0.43862(6) 0.0832(5) Uani 1 1 d . . . . .
N014 N 0.31729(3) 0.92063(12) 0.46314(5) 0.0321(3) Uani 1 1 d . . . . .
F015 F 0.38516(4) 0.78000(16) 0.35727(5) 0.0818(5) Uani 1 1 d . . . . .
F016 F 0.33467(4) 0.87613(17) 0.33539(5) 0.0847(5) Uani 1 1 d . . . . .
N017 N 0.46878(4) 0.82291(14) 0.59205(5) 0.0397(3) Uani 1 1 d . . . . .
F018 F 0.56743(4) 1.23217(14) 0.66089(7) 0.0968(6) Uani 1 1 d . . . . .
N019 N 0.41648(4) 0.86424(13) 0.54420(5) 0.0403(3) Uani 1 1 d . . . . .
F01A F 0.50121(5) 1.19565(16) 0.68565(7) 0.1002(7) Uani 1 1 d . . . . .
F01B F 0.36920(5) 0.3109(2) 0.77888(6) 0.1096(8) Uani 1 1 d . . . . .
C01C C 0.53742(4) 0.74348(14) 0.65682(5) 0.0307(3) Uani 1 1 d . . . . .
F01D F 0.31004(6) 0.3013(2) 0.74387(7) 0.1080(7) Uani 1 1 d . . . . .
C01E C 0.34704(4) 0.93468(14) 0.48228(5) 0.0312(3) Uani 1 1 d . . . . .
F01F F 0.54206(6) 1.31493(14) 0.69022(8) 0.1140(8) Uani 1 1 d . . . . .
C01G C 0.30298(4) 0.81609(14) 0.45657(6) 0.0342(4) Uani 1 1 d . . . . .
C01H C 0.32161(4) 0.54249(16) 0.62481(6) 0.0372(4) Uani 1 1 d . . . . .
C01I C 0.31359(5) 0.37151(16) 0.55978(6) 0.0395(4) Uani 1 1 d . . . . .
C01J C 0.57976(4) 0.90846(16) 0.73850(6) 0.0389(4) Uani 1 1 d . . . . .
C01K C 0.31527(5) 0.34004(16) 0.59258(6) 0.0391(4) Uani 1 1 d . . . . .
C01L C 0.36926(4) 0.67455(15) 0.50282(6) 0.0365(4) Uani 1 1 d . . . . .
C01M C 0.37025(5) 0.40460(16) 0.65795(6) 0.0376(4) Uani 1 1 d . . . . .
C01N C 0.52435(5) 0.80641(17) 0.56121(6) 0.0425(4) Uani 1 1 d . . . . .
C01O C 0.38823(5) 0.48232(16) 0.66012(6) 0.0399(4) Uani 1 1 d . . . . .
C01P C 0.29492(4) 0.58509(16) 0.58651(6) 0.0372(4) Uani 1 1 d . . . . .
C01Q C 0.38146(5) 1.09555(15) 0.51315(6) 0.0384(4) Uani 1 1 d . . . . .
C01R C 0.58402(4) 0.85623(16) 0.71357(6) 0.0369(4) Uani 1 1 d . . . . .
C01S C 0.50225(4) 0.58301(14) 0.62478(6) 0.0349(4) Uani 1 1 d . . . . .
C01T C 0.30329(5) 1.01916(16) 0.45589(7) 0.0410(4) Uani 1 1 d . . . . .
H01T H 0.282507 1.030550 0.442686 0.049 Uiso 1 1 calc R U . . .
C01U C 0.37862(5) 0.81712(15) 0.44800(6) 0.0387(4) Uani 1 1 d . . . . .
C01V C 0.55910(5) 0.58030(16) 0.68528(6) 0.0400(4) Uani 1 1 d . . . . .
H01V H 0.561464 0.504239 0.689272 0.048 Uiso 1 1 calc R U . . .
C01W C 0.50395(5) 0.85462(16) 0.56269(6) 0.0393(4) Uani 1 1 d . . . . .
C01X C 0.40334(5) 0.76653(17) 0.45684(7) 0.0421(4) Uani 1 1 d . . . . .
C01Y C 0.51849(5) 1.00591(16) 0.63871(6) 0.0421(4) Uani 1 1 d . . . . .
C01Z C 0.49476(6) 0.85279(18) 0.48830(7) 0.0474(5) Uani 1 1 d . . . . .
C020 C 0.31111(4) 0.76619(16) 0.49293(6) 0.0382(4) Uani 1 1 d . . . . .
C021 C 0.30198(5) 0.23976(17) 0.58561(7) 0.0456(4) Uani 1 1 d . . . . .
C022 C 0.28189(5) 0.77309(16) 0.41549(7) 0.0405(4) Uani 1 1 d . . . . .
C023 C 0.32476(5) 1.09537(16) 0.47111(7) 0.0413(4) Uani 1 1 d . . . . .
H023 H 0.322005 1.171151 0.470679 0.050 Uiso 1 1 calc R U . . .
C024 C 0.30371(5) 0.76321(16) 0.61438(7) 0.0450(4) Uani 1 1 d . . . . .
C025 C 0.38309(5) 0.63163(17) 0.54225(7) 0.0439(4) Uani 1 1 d . . . . .
C026 C 0.47388(5) 0.90346(17) 0.48779(6) 0.0460(5) Uani 1 1 d . . . . .
C027 C 0.35608(5) 0.85220(18) 0.40631(7) 0.0461(5) Uani 1 1 d . . . . .
C028 C 0.49099(5) 0.53431(16) 0.58697(6) 0.0411(4) Uani 1 1 d . . . . .
C029 C 0.29956(5) 0.37417(18) 0.65260(7) 0.0477(5) Uani 1 1 d . . . . .
C02A C 0.58119(5) 0.65512(17) 0.71025(6) 0.0414(4) Uani 1 1 d . . . . .
H02A H 0.602190 0.641882 0.735253 0.050 Uiso 1 1 calc R U . . .
C02B C 0.35012(5) 0.60444(16) 0.46912(7) 0.0431(4) Uani 1 1 d . . . . .
C02C C 0.32927(5) 0.37799(17) 0.66827(7) 0.0440(4) Uani 1 1 d . . . . .
C02D C 0.43116(5) 0.36545(19) 0.69237(7) 0.0501(5) Uani 1 1 d . . . . .
C02E C 0.41780(5) 0.46469(18) 0.67674(7) 0.0462(5) Uani 1 1 d . . . . .
C02F C 0.56030(5) 0.86017(17) 0.74639(7) 0.0464(5) Uani 1 1 d . . . . .
H02F H 0.542097 0.824353 0.719201 0.056 Uiso 1 1 calc R U . . .
C02G C 0.33090(5) 0.82166(17) 0.53607(7) 0.0433(4) Uani 1 1 d . . . . .
H02G H 0.347653 0.861819 0.540630 0.052 Uiso 1 1 calc R U . . .
C02H C 0.47890(5) 0.90314(16) 0.52474(6) 0.0420(4) Uani 1 1 d . . . . .
C02I C 0.52047(5) 0.80470(18) 0.52541(7) 0.0465(5) Uani 1 1 d . . . . .
C02J C 0.60456(5) 0.89209(19) 0.70983(6) 0.0457(5) Uani 1 1 d . . . . .
C02K C 0.28599(5) 0.69214(17) 0.58055(6) 0.0408(4) Uani 1 1 d . . . . .
C02L C 0.38496(5) 0.30473(17) 0.67355(7) 0.0431(4) Uani 1 1 d . . . . .
C02M C 0.48710(5) 0.57790(16) 0.63952(7) 0.0414(4) Uani 1 1 d . . . . .
C02N C 0.50888(5) 0.53392(17) 0.57312(7) 0.0458(5) Uani 1 1 d . . . . .
H02N H 0.525953 0.588020 0.590951 0.055 Uiso 1 1 calc R U . . .
C02O C 0.33771(5) 0.61796(18) 0.65774(6) 0.0434(4) Uani 1 1 d . . . . .
C02P C 0.39863(5) 1.10707(16) 0.55688(7) 0.0453(4) Uani 1 1 d . . . . .
C02Q C 0.29889(5) 0.31361(19) 0.52270(6) 0.0459(5) Uani 1 1 d . . . . .
C02R C 0.26995(5) 0.83347(18) 0.37574(7) 0.0460(4) Uani 1 1 d . . . . .
H02R H 0.283214 0.898629 0.384920 0.055 Uiso 1 1 calc R U . . .
C02S C 0.50638(5) 1.05239(18) 0.65395(7) 0.0518(5) Uani 1 1 d . . . . .
C02T C 0.40608(5) 0.75305(19) 0.42731(8) 0.0491(5) Uani 1 1 d . . . . .
C02U C 0.39137(5) 1.13320(16) 0.49302(7) 0.0454(5) Uani 1 1 d . . . . .
C02V C 0.29846(5) 0.66406(17) 0.48627(7) 0.0459(5) Uani 1 1 d . . . . .
H02V H 0.303605 0.626259 0.509833 0.055 Uiso 1 1 calc R U . . .
C02W C 0.27007(5) 0.67045(17) 0.41133(7) 0.0488(5) Uani 1 1 d . . . . .
H02W H 0.255896 0.637481 0.383886 0.059 Uiso 1 1 calc R U . . .
C02X C 0.27865(5) 0.61672(17) 0.44628(8) 0.0516(5) Uani 1 1 d . . . . .
H02X H 0.270869 0.546236 0.442871 0.062 Uiso 1 1 calc R U . . .
C02Y C 0.50094(5) 0.62283(19) 0.68273(7) 0.0489(5) Uani 1 1 d . . . . .
H02Y H 0.520643 0.660377 0.695660 0.059 Uiso 1 1 calc R U . . .
C02Z C 0.38302(6) 0.7908(2) 0.38644(8) 0.0560(6) Uani 1 1 d . . . . .
C030 C 0.35764(6) 0.8399(2) 0.37555(7) 0.0556(6) Uani 1 1 d . . . . .
C031 C 0.53897(5) 1.07122(18) 0.64154(7) 0.0508(5) Uani 1 1 d . . . . .
C032 C 0.46264(5) 0.4816(2) 0.56253(8) 0.0552(6) Uani 1 1 d . . . . .
H032 H 0.453996 0.448501 0.536264 0.066 Uiso 1 1 calc R U . . .
C033 C 0.37093(6) 1.12741(19) 0.44514(8) 0.0500(5) Uani 1 1 d . . . . .
H033 H 0.356415 1.065407 0.434514 0.060 Uiso 1 1 calc R U . . .
C034 C 0.34483(5) 0.49902(18) 0.47300(9) 0.0544(5) Uani 1 1 d . . . . .
C035 C 0.28551(5) 0.21574(19) 0.51725(7) 0.0499(5) Uani 1 1 d . . . . .
C036 C 0.41442(6) 0.28437(18) 0.69076(8) 0.0497(5) Uani 1 1 d . . . . .
C037 C 0.35944(6) 0.45997(18) 0.51290(10) 0.0584(6) Uani 1 1 d . . . . .
C038 C 0.32961(5) 0.72512(18) 0.65346(7) 0.0468(5) Uani 1 1 d . . . . .
C039 C 0.35184(6) 0.3584(2) 0.71168(8) 0.0565(6) Uani 1 1 d . . . . .
C03A C 0.38710(6) 1.06949(19) 0.57793(7) 0.0514(5) Uani 1 1 d . . . . .
H03A H 0.367538 1.028357 0.555897 0.062 Uiso 1 1 calc R U . . .
C03B C 0.45896(6) 0.52402(19) 0.61392(8) 0.0542(5) Uani 1 1 d . . . . .
H03B H 0.447853 0.519707 0.622687 0.065 Uiso 1 1 calc R U . . .
C03C C 0.37836(5) 0.52638(19) 0.54792(8) 0.0536(5) Uani 1 1 d . . . . .
C03D C 0.28718(5) 0.17869(17) 0.54906(8) 0.0504(5) Uani 1 1 d . . . . .
C03E C 0.34619(6) 0.7443(2) 0.57380(7) 0.0543(5) Uani 1 1 d . . . . .
H03C H 0.330365 0.712499 0.572527 0.081 Uiso 1 1 calc R U . . .
H03D H 0.361137 0.784140 0.600727 0.081 Uiso 1 1 calc R U . . .
H03E H 0.356862 0.686853 0.572313 0.081 Uiso 1 1 calc R U . . .
C03F C 0.59566(5) 1.00509(18) 0.75783(7) 0.0499(5) Uani 1 1 d . . . . .
H03F H 0.593302 1.043482 0.774803 0.060 Uiso 1 1 calc R U . . .
C03G C 0.29242(7) 0.3509(2) 0.67680(9) 0.0595(6) Uani 1 1 d . . . . .
C03H C 0.61248(6) 0.8260(2) 0.68846(8) 0.0575(6) Uani 1 1 d . . . . .
H03H H 0.596247 0.769193 0.670714 0.069 Uiso 1 1 calc R U . . .
C03I C 0.48833(6) 0.5665(2) 0.52604(8) 0.0588(6) Uani 1 1 d . . . . .
H03G H 0.472905 0.509995 0.507766 0.088 Uiso 1 1 calc R U . . .
H03I H 0.501090 0.575708 0.519217 0.088 Uiso 1 1 calc R U . . .
H03J H 0.477839 0.634656 0.521026 0.088 Uiso 1 1 calc R U . . .
C03J C 0.44695(6) 0.4767(2) 0.57592(9) 0.0611(6) Uani 1 1 d . . . . .
H03K H 0.427655 0.440271 0.558785 0.073 Uiso 1 1 calc R U . . .
C03K C 0.42045(6) 1.1816(2) 0.51940(9) 0.0597(6) Uani 1 1 d . . . . .
H03L H 0.428217 1.207225 0.507205 0.072 Uiso 1 1 calc R U . . .
C03L C 0.54778(6) 0.9424(2) 0.75823(8) 0.0584(6) Uani 1 1 d . . . . .
H03M H 0.532237 0.907795 0.756976 0.088 Uiso 1 1 calc R U . . .
H03N H 0.538331 1.002933 0.738007 0.088 Uiso 1 1 calc R U . . .
H03O H 0.564764 0.969273 0.787302 0.088 Uiso 1 1 calc R U . . .
C03M C 0.61485(6) 1.0462(2) 0.75276(8) 0.0591(6) Uani 1 1 d . . . . .
H03P H 0.624896 1.113561 0.765392 0.071 Uiso 1 1 calc R U . . .
C03N C 0.42741(6) 1.1572(2) 0.58116(8) 0.0597(6) Uani 1 1 d . . . . .
H03Q H 0.439846 1.166857 0.611049 0.072 Uiso 1 1 calc R U . . .
C03O C 0.61949(6) 0.9901(2) 0.72950(8) 0.0570(6) Uani 1 1 d . . . . .
H03R H 0.633066 1.018706 0.726834 0.068 Uiso 1 1 calc R U . . .
C03P C 0.47970(7) 0.7058(2) 0.67834(8) 0.0589(6) Uani 1 1 d . . . . .
H03S H 0.475935 0.765691 0.660225 0.088 Uiso 1 1 calc R U . . .
H03T H 0.489550 0.733455 0.706734 0.088 Uiso 1 1 calc R U . . .
H03U H 0.460021 0.671432 0.665264 0.088 Uiso 1 1 calc R U . . .
C03Q C 0.43804(6) 1.1929(2) 0.56250(10) 0.0681(7) Uani 1 1 d . . . . .
H03V H 0.457833 1.225696 0.579748 0.082 Uiso 1 1 calc R U . . .
C03R C 0.54720(6) 1.1737(2) 0.65853(9) 0.0669(7) Uani 1 1 d . . . . .
C03S C 0.31167(7) 0.9041(2) 0.53642(8) 0.0596(6) Uani 1 1 d . . . . .
H03W H 0.303613 0.958921 0.514389 0.089 Uiso 1 1 calc R U . . .
H03X H 0.324687 0.938801 0.564577 0.089 Uiso 1 1 calc R U . . .
H03Y H 0.294406 0.867120 0.530499 0.089 Uiso 1 1 calc R U . . .
C03T C 0.23675(6) 0.8715(2) 0.35083(9) 0.0652(6) Uani 1 1 d . . . . .
H03Z H 0.223362 0.808563 0.341350 0.098 Uiso 1 1 calc R U . . .
H H 0.229303 0.913502 0.325818 0.098 Uiso 1 1 calc R U . . .
HA H 0.236403 0.916700 0.369407 0.098 Uiso 1 1 calc R U . . .
C03U C 0.51373(7) 1.1554(2) 0.67110(9) 0.0694(7) Uani 1 1 d . . . . .
C03V C 0.34568(8) 0.3312(3) 0.73693(9) 0.0735(8) Uani 1 1 d . . . . .
C03W C 0.52335(7) 0.4231(2) 0.58102(10) 0.0680(7) Uani 1 1 d . . . . .
H03 H 0.537706 0.406188 0.611658 0.102 Uiso 1 1 calc R U . . .
HB H 0.534570 0.423815 0.571576 0.102 Uiso 1 1 calc R U . . .
HC H 0.507056 0.368182 0.564904 0.102 Uiso 1 1 calc R U . . .
B03X B 0.33404(5) 0.41590(18) 0.63581(7) 0.0379(4) Uani 1 1 d . . . . .
C03Y C 0.27065(7) 0.7652(2) 0.34622(8) 0.0664(7) Uani 1 1 d . . . . .
H1 H 0.291562 0.737061 0.362601 0.100 Uiso 1 1 calc R U . . .
HD H 0.264674 0.810151 0.322643 0.100 Uiso 1 1 calc R U . . .
HE H 0.256144 0.704766 0.334602 0.100 Uiso 1 1 calc R U . . .
C03Z C 0.53434(7) 1.2153(2) 0.67306(10) 0.0753(9) Uani 1 1 d . . . . .
C040 C 0.38883(8) 1.1071(3) 0.43150(10) 0.0712(7) Uani 1 1 d . . . . .
H04A H 0.401591 1.170346 0.438643 0.107 Uiso 1 1 calc R U . . .
H04B H 0.374234 1.094422 0.400544 0.107 Uiso 1 1 calc R U . . .
H04C H 0.402117 1.043638 0.446592 0.107 Uiso 1 1 calc R U . . .
C041 C 0.31614(8) 0.3274(3) 0.71944(10) 0.0720(8) Uani 1 1 d . . . . .
C042 C 0.57813(8) 0.7734(2) 0.78077(10) 0.0750(8) Uani 1 1 d . . . . .
H04D H 0.596604 0.805286 0.807714 0.113 Uiso 1 1 calc R U . . .
H04E H 0.584290 0.716305 0.771877 0.113 Uiso 1 1 calc R U . . .
H04F H 0.565003 0.742516 0.784899 0.113 Uiso 1 1 calc R U . . .
C043 C 0.50891(7) 0.5308(3) 0.71273(9) 0.0690(7) Uani 1 1 d . . . . .
H04G H 0.490086 0.490748 0.700277 0.103 Uiso 1 1 calc R U . . .
H04H H 0.518003 0.560637 0.740518 0.103 Uiso 1 1 calc R U . . .
H04I H 0.523759 0.482100 0.716634 0.103 Uiso 1 1 calc R U . . .
C044 C 0.64355(7) 0.7689(3) 0.72259(10) 0.0738(8) Uani 1 1 d . . . . .
H04J H 0.647496 0.720060 0.708635 0.111 Uiso 1 1 calc R U . . .
H04K H 0.642935 0.727396 0.741612 0.111 Uiso 1 1 calc R U . . .
H04L H 0.660087 0.822883 0.739353 0.111 Uiso 1 1 calc R U . . .
C045 C 0.40963(8) 0.9933(3) 0.61511(10) 0.0788(8) Uani 1 1 d . . . . .
H04M H 0.428637 1.032385 0.638210 0.118 Uiso 1 1 calc R U . . .
H04N H 0.414490 0.933263 0.605499 0.118 Uiso 1 1 calc R U . . .
H04O H 0.400299 0.964929 0.625633 0.118 Uiso 1 1 calc R U . . .
C046 C 0.35146(9) 1.2301(3) 0.42439(11) 0.0856(10) Uani 1 1 d . . . . .
H04P H 0.339254 1.238967 0.432132 0.128 Uiso 1 1 calc R U . . .
H04Q H 0.337559 1.224596 0.393192 0.128 Uiso 1 1 calc R U . . .
H04R H 0.365089 1.292684 0.434540 0.128 Uiso 1 1 calc R U . . .
C047 C 0.61318(8) 0.8930(3) 0.65883(10) 0.0818(9) Uani 1 1 d . . . . .
H04S H 0.630096 0.945468 0.675844 0.123 Uiso 1 1 calc R U . . .
H04T H 0.593508 0.931240 0.637869 0.123 Uiso 1 1 calc R U . . .
H04U H 0.616393 0.844969 0.643823 0.123 Uiso 1 1 calc R U . . .
C048 C 0.37922(9) 1.1651(3) 0.59165(12) 0.0843(9) Uani 1 1 d . . . . .
H04V H 0.371968 1.138460 0.605220 0.127 Uiso 1 1 calc R U . . .
H04W H 0.362956 1.208441 0.566466 0.127 Uiso 1 1 calc R U . . .
H04X H 0.397682 1.209701 0.612073 0.127 Uiso 1 1 calc R U . . .
C049 C 0.23006(16) 0.4174(6) 0.3591(2) 0.102(2) Uani 0.680(7) 1 d DG U P A 1
H049 H 0.227223 0.403432 0.378186 0.123 Uiso 0.680(7) 1 calc R U P A 1
C04F C 0.25615(13) 0.3787(5) 0.36830(15) 0.100(2) Uani 0.680(7) 1 d DG U P A 1
C04A C 0.26030(12) 0.3992(6) 0.3404(2) 0.101(2) Uani 0.680(7) 1 d DG U P A 1
H04Y H 0.278136 0.372771 0.346649 0.121 Uiso 0.680(7) 1 calc R U P A 1
C04E C 0.23835(16) 0.4584(7) 0.30320(18) 0.114(3) Uani 0.680(7) 1 d DG U P A 1
H04Z H 0.241179 0.472446 0.284099 0.136 Uiso 0.680(7) 1 calc R U P A 1
C04H C 0.21225(13) 0.4971(6) 0.29399(19) 0.119(2) Uani 0.680(7) 1 d DG U P A 1
H04 H 0.197244 0.537615 0.268592 0.142 Uiso 0.680(7) 1 calc R U P A 1
C04I C 0.20810(11) 0.4767(6) 0.3219(2) 0.110(2) Uani 0.680(7) 1 d DG U P A 1
H2 H 0.190265 0.503109 0.315635 0.133 Uiso 0.680(7) 1 calc R U P A 1
C04B C 0.24737(13) 0.3949(6) 0.7244(2) 0.0813(17) Uani 0.633(8) 1 d DG U P B 1
C04K C 0.21820(15) 0.4382(6) 0.7023(2) 0.094(2) Uani 0.633(8) 1 d DG U P B 1
H4 H 0.214081 0.511425 0.693166 0.112 Uiso 0.633(8) 1 calc R U P B 1
C04N C 0.19506(11) 0.3743(8) 0.6934(2) 0.102(2) Uani 0.633(8) 1 d DG U P B 1
H5 H 0.175126 0.403892 0.678315 0.123 Uiso 0.633(8) 1 calc R U P B 1
C04J C 0.20109(15) 0.2672(8) 0.7067(3) 0.104(3) Uani 0.633(8) 1 d DG U P B 1
H6 H 0.185279 0.223534 0.700710 0.125 Uiso 0.633(8) 1 calc R U P B 1
C04C C 0.23027(18) 0.2239(6) 0.7289(3) 0.105(3) Uani 0.633(8) 1 d DG U P B 1
H7 H 0.234387 0.150708 0.737956 0.126 Uiso 0.633(8) 1 calc R U P B 1
C04L C 0.25341(13) 0.2878(6) 0.7377(3) 0.100(2) Uani 0.633(8) 1 d DG U P B 1
H8 H 0.273343 0.258241 0.752808 0.119 Uiso 0.633(8) 1 calc R U P B 1
C04D C 0.6135(3) 0.5278(9) 0.58711(14) 0.095(3) Uani 0.554(12) 1 d DG U P C 1
C04M C 0.59691(11) 0.5484(6) 0.5988(3) 0.103(3) Uani 0.554(12) 1 d DG U P C 1
H10 H 0.575955 0.570888 0.577763 0.123 Uiso 0.554(12) 1 calc R U P C 1
C04P C 0.6109(2) 0.5362(8) 0.6411(4) 0.111(3) Uani 0.554(12) 1 d DG U P C 1
H11 H 0.599567 0.550252 0.649105 0.134 Uiso 0.554(12) 1 calc R U P C 1
C04Q C 0.6416(2) 0.5033(8) 0.67187(16) 0.108(3) Uani 0.554(12) 1 d DG U P C 1
H12 H 0.651174 0.494914 0.700835 0.129 Uiso 0.554(12) 1 calc R U P C 1
C04O C 0.65822(11) 0.4827(7) 0.6602(3) 0.100(3) Uani 0.554(12) 1 d DG U P C 1
H13 H 0.679168 0.460209 0.681224 0.120 Uiso 0.554(12) 1 calc R U P C 1
C04G C 0.6442(2) 0.4949(9) 0.6178(3) 0.100(3) Uani 0.554(12) 1 d DG U P C 1
H14 H 0.655555 0.480843 0.609883 0.119 Uiso 0.554(12) 1 calc R U P C 1
C04R C 0.27318(16) 0.3174(5) 0.40213(14) 0.127(3) Uani 0.680(7) 1 d D U P A 1
H3 H 0.290908 0.358796 0.426557 0.190 Uiso 0.680(7) 1 calc R U P A 1
HF H 0.280543 0.255329 0.396862 0.190 Uiso 0.680(7) 1 calc R U P A 1
HG H 0.260901 0.291731 0.408433 0.190 Uiso 0.680(7) 1 calc R U P A 1
C04S C 0.26982(14) 0.4632(5) 0.7349(2) 0.095(2) Uani 0.633(8) 1 d D U P B 1
H9 H 0.260260 0.528903 0.717564 0.143 Uiso 0.633(8) 1 calc R U P B 1
HH H 0.281714 0.427498 0.729505 0.143 Uiso 0.633(8) 1 calc R U P B 1
HI H 0.283623 0.482123 0.765341 0.143 Uiso 0.633(8) 1 calc R U P B 1
C04T C 0.6034(3) 0.5256(11) 0.5497(2) 0.137(5) Uani 0.554(12) 1 d D U P C 1
H15 H 0.593586 0.455727 0.536381 0.206 Uiso 0.554(12) 1 calc R U P C 1
HJ H 0.620652 0.535859 0.551212 0.206 Uiso 0.554(12) 1 calc R U P C 1
HK H 0.588300 0.583625 0.532539 0.206 Uiso 0.554(12) 1 calc R U P C 1
C2 C 0.6046(3) 0.5483(7) 0.5869(2) 0.090(3) Uani 0.446(12) 1 d DG U P C 2
C1 C 0.6006(2) 0.5503(8) 0.6155(5) 0.100(3) Uani 0.446(12) 1 d DG U P C 2
H1A H 0.582179 0.579342 0.606897 0.120 Uiso 0.446(12) 1 calc R U P C 2
C4 C 0.6235(4) 0.5099(10) 0.6567(4) 0.118(4) Uani 0.446(12) 1 d DG U P C 2
H4A H 0.620789 0.511334 0.676272 0.141 Uiso 0.446(12) 1 calc R U P C 2
C6 C 0.6505(3) 0.4675(10) 0.6693(3) 0.119(4) Uani 0.446(12) 1 d DG U P C 2
H6A H 0.666156 0.439913 0.697442 0.143 Uiso 0.446(12) 1 calc R U P C 2
C5 C 0.6545(2) 0.4655(8) 0.6406(6) 0.114(4) Uani 0.446(12) 1 d DG U P C 2
H5A H 0.672912 0.436499 0.649239 0.136 Uiso 0.446(12) 1 calc R U P C 2
C3 C 0.6316(4) 0.5059(7) 0.5994(5) 0.092(3) Uani 0.446(12) 1 d DG U P C 2
H3A H 0.634303 0.504507 0.579864 0.110 Uiso 0.446(12) 1 calc R U P C 2
C04U C 0.5889(3) 0.5840(9) 0.5485(3) 0.097(3) Uani 0.446(12) 1 d D U P C 2
H16 H 0.566900 0.568967 0.531194 0.145 Uiso 0.446(12) 1 calc R U P C 2
HL H 0.595807 0.548143 0.535741 0.145 Uiso 0.446(12) 1 calc R U P C 2
HM H 0.591977 0.662171 0.549431 0.145 Uiso 0.446(12) 1 calc R U P C 2
C7 C 0.2450(2) 0.4641(10) 0.3126(3) 0.075(3) Uani 0.320(7) 1 d DG U P A 2
H7A H 0.254339 0.469541 0.301234 0.090 Uiso 0.320(7) 1 calc R U P A 2
C12 C 0.2178(2) 0.5199(9) 0.2934(2) 0.082(3) Uani 0.320(7) 1 d DG U P A 2
H12A H 0.208616 0.563466 0.268922 0.098 Uiso 0.320(7) 1 calc R U P A 2
C11 C 0.20419(14) 0.5119(6) 0.3100(2) 0.067(3) Uani 0.320(7) 1 d DG U P A 2
H11A H 0.185632 0.549989 0.296920 0.080 Uiso 0.320(7) 1 calc R U P A 2
C9 C 0.2177(2) 0.4481(5) 0.3459(2) 0.050(2) Uani 0.320(7) 1 d DG U P A 2
H9A H 0.208371 0.442586 0.357230 0.059 Uiso 0.320(7) 1 calc R U P A 2
C0 C 0.2449(2) 0.3923(6) 0.3651(2) 0.071(4) Uani 0.320(7) 1 d DG U P A 2
H0 H 0.254093 0.348661 0.389543 0.085 Uiso 0.320(7) 1 calc R U P A 2
C8 C 0.25851(18) 0.4003(9) 0.3484(3) 0.076(3) Uani 0.320(7) 1 d DG U P A 2
C10 C 0.2821(3) 0.3517(15) 0.3580(5) 0.171(9) Uani 0.320(7) 1 d D U P A 2
H10A H 0.276661 0.276585 0.348156 0.257 Uiso 0.320(7) 1 calc R U P A 2
H10B H 0.299560 0.353006 0.389152 0.257 Uiso 0.320(7) 1 calc R U P A 2
H10C H 0.287956 0.388809 0.344065 0.257 Uiso 0.320(7) 1 calc R U P A 2
C13 C 0.2300(3) 0.1302(8) 0.7408(4) 0.109(4) Uani 0.367(8) 1 d D U P B 2
H13A H 0.225683 0.083063 0.718695 0.163 Uiso 0.367(8) 1 calc R U P B 2
H13B H 0.215539 0.114066 0.744177 0.163 Uiso 0.367(8) 1 calc R U P B 2
H13C H 0.251227 0.117854 0.767984 0.163 Uiso 0.367(8) 1 calc R U P B 2
C14 C 0.2268(4) 0.2335(12) 0.7290(5) 0.105(4) Uani 0.367(8) 1 d DG U P B 2
C15 C 0.2541(3) 0.2876(15) 0.7474(4) 0.113(5) Uani 0.367(8) 1 d DG U P B 2
H15A H 0.273442 0.254388 0.769655 0.136 Uiso 0.367(8) 1 calc R U P B 2
C17 C 0.2529(3) 0.3903(15) 0.7331(5) 0.153(7) Uani 0.367(8) 1 d DG U P B 2
H17 H 0.271503 0.427243 0.745649 0.183 Uiso 0.367(8) 1 calc R U P B 2
C19 C 0.2245(4) 0.4389(11) 0.7005(5) 0.124(5) Uani 0.367(8) 1 d DG U P B 2
H19 H 0.223743 0.509044 0.690782 0.149 Uiso 0.367(8) 1 calc R U P B 2
C18 C 0.1973(3) 0.3848(13) 0.6822(4) 0.114(5) Uani 0.367(8) 1 d DG U P B 2
H18 H 0.177921 0.417989 0.659920 0.136 Uiso 0.367(8) 1 calc R U P B 2
C16 C 0.1985(3) 0.2821(14) 0.6965(5) 0.106(5) Uani 0.367(8) 1 d DG U P B 2
H16A H 0.179859 0.245133 0.683924 0.127 Uiso 0.367(8) 1 calc R U P B 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'
Al Al 0.2130 0.2455 '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
N019 Al01 C01E 105.52(7) . . ?
N019 Al01 C01L 106.59(8) . . ?
N019 Al01 C01U 105.56(8) . . ?
C01L Al01 C01E 114.12(7) . . ?
C01L Al01 C01U 110.09(8) . . ?
C01U Al01 C01E 114.19(8) . . ?
N017 Al02 C01C 105.55(7) . . ?
N017 Al02 C01W 104.83(8) . . ?
N017 Al02 C01Y 107.39(8) . . ?
C01W Al02 C01C 111.80(8) . . ?
C01Y Al02 C01C 113.64(8) . . ?
C01Y Al02 C01W 112.84(8) . . ?
C01C N00W C01R 126.40(16) . . ?
C01C N00W C02A 110.53(16) . . ?
C02A N00W C01R 122.84(15) . . ?
N019 N N017 176.65(18) . . ?
C01E N00Z C01Q 124.57(15) . . ?
C01E N00Z C023 110.33(16) . . ?
C023 N00Z C01Q 124.28(16) . . ?
C01C N012 C01S 125.98(15) . . ?
C01C N012 C01V 110.59(16) . . ?
C01V N012 C01S 122.02(15) . . ?
C01E N014 C01G 124.88(14) . . ?
C01E N014 C01T 110.71(15) . . ?
C01T N014 C01G 123.85(15) . . ?
N N017 Al02 145.69(15) . . ?
N N019 Al01 144.10(14) . . ?
N00W C01C Al02 127.07(13) . . ?
N00W C01C N012 104.83(15) . . ?
N012 C01C Al02 127.32(13) . . ?
N00Z C01E Al01 127.16(13) . . ?
N014 C01E Al01 127.39(13) . . ?
N014 C01E N00Z 104.87(15) . . ?
C020 C01G N014 117.01(16) . . ?
C022 C01G N014 119.07(16) . . ?
C022 C01G C020 123.89(17) . . ?
C01P C01H C02O 112.44(18) . . ?
C01P C01H B03X 128.48(17) . . ?
C02O C01H B03X 118.87(17) . . ?
F003 C01I C01K 119.40(17) . . ?
F003 C01I C02Q 116.13(18) . . ?
C02Q C01I C01K 124.47(19) . . ?
C01R C01J C02F 122.37(18) . . ?
C03F C01J C01R 116.62(19) . . ?
C03F C01J C02F 120.93(19) . . ?
C01I C01K C021 113.09(18) . . ?
C01I C01K B03X 119.82(17) . . ?
C021 C01K B03X 126.92(18) . . ?
C025 C01L Al01 125.54(16) . . ?
C02B C01L Al01 119.94(15) . . ?
C02B C01L C025 114.48(18) . . ?
C01O C01M C02L 112.55(18) . . ?
C01O C01M B03X 127.73(17) . . ?
C02L C01M B03X 119.46(17) . . ?
F007 C01N C01W 119.54(17) . . ?
F007 C01N C02I 116.36(19) . . ?
C02I C01N C01W 124.1(2) . . ?
F004 C01O C01M 120.83(18) . . ?
F004 C01O C02E 114.72(18) . . ?
C02E C01O C01M 124.44(19) . . ?
F005 C01P C01H 121.01(17) . . ?
F005 C01P C02K 114.53(17) . . ?
C02K C01P C01H 124.45(18) . . ?
C02P C01Q N00Z 117.32(17) . . ?
C02P C01Q C02U 123.6(2) . . ?
C02U C01Q N00Z 119.05(18) . . ?
C01J C01R N00W 118.12(16) . . ?
C02J C01R N00W 118.09(17) . . ?
C02J C01R C01J 123.65(19) . . ?
C028 C01S N012 119.80(16) . . ?
C028 C01S C02M 123.32(18) . . ?
C02M C01S N012 116.71(16) . . ?
N014 C01T H01T 126.6 . . ?
C023 C01T N014 106.73(17) . . ?
C023 C01T H01T 126.6 . . ?
C01X C01U Al01 119.57(15) . . ?
C027 C01U Al01 125.99(15) . . ?
C027 C01U C01X 114.18(18) . . ?
N012 C01V H01V 126.6 . . ?
C02A C01V N012 106.79(17) . . ?
C02A C01V H01V 126.6 . . ?
C01N C01W Al02 125.79(15) . . ?
C01N C01W C02H 114.03(18) . . ?
C02H C01W Al02 120.18(15) . . ?
F008 C01X C01U 119.21(17) . . ?
F008 C01X C02T 116.73(18) . . ?
C02T C01X C01U 124.1(2) . . ?
C02S C01Y Al02 125.31(17) . . ?
C02S C01Y C031 114.5(2) . . ?
C031 C01Y Al02 120.16(17) . . ?
F00O C01Z C026 120.6(2) . . ?
F00O C01Z C02I 119.8(2) . . ?
C026 C01Z C02I 119.64(19) . . ?
C01G C020 C02G 122.54(17) . . ?
C02V C020 C01G 115.88(18) . . ?
C02V C020 C02G 121.50(18) . . ?
F00F C021 C01K 120.62(19) . . ?
F00F C021 C03D 115.12(19) . . ?
C03D C021 C01K 124.3(2) . . ?
C01G C022 C02R 123.72(18) . . ?
C01G C022 C02W 116.73(19) . . ?
C02W C022 C02R 119.45(19) . . ?
N00Z C023 H023 126.3 . . ?
C01T C023 N00Z 107.35(16) . . ?
C01T C023 H023 126.3 . . ?
F00J C024 C02K 120.8(2) . . ?
F00J C024 C038 120.6(2) . . ?
C038 C024 C02K 118.60(19) . . ?
F00C C025 C01L 119.63(18) . . ?
F00C C025 C03C 116.97(19) . . ?
C01L C025 C03C 123.4(2) . . ?
F00N C026 C01Z 120.24(19) . . ?
F00N C026 C02H 120.9(2) . . ?
C01Z C026 C02H 118.9(2) . . ?
F00H C027 C01U 119.36(18) . . ?
F00H C027 C030 116.7(2) . . ?
C01U C027 C030 123.9(2) . . ?
C01S C028 C02N 122.52(18) . . ?
C01S C028 C032 117.00(19) . . ?
C032 C028 C02N 120.44(18) . . ?
F009 C029 C02C 119.51(18) . . ?
F009 C029 C03G 115.6(2) . . ?
C03G C029 C02C 124.9(2) . . ?
N00W C02A H02A 126.4 . . ?
C01V C02A N00W 107.24(17) . . ?
C01V C02A H02A 126.4 . . ?
F00G C02B C01L 119.29(18) . . ?
F00G C02B C034 116.2(2) . . ?
C01L C02B C034 124.5(2) . . ?
C029 C02C B03X 118.90(18) . . ?
C039 C02C C029 113.1(2) . . ?
C039 C02C B03X 127.7(2) . . ?
F00P C02D C02E 121.1(2) . . ?
F00P C02D C036 120.5(2) . . ?
C02E C02D C036 118.4(2) . . ?
F00A C02E C01O 120.16(19) . . ?
F00A C02E C02D 119.7(2) . . ?
C02D C02E C01O 120.1(2) . . ?
C01J C02F H02F 107.3 . . ?
C01J C02F C03L 114.60(18) . . ?
C01J C02F C042 111.0(2) . . ?
C03L C02F H02F 107.3 . . ?
C042 C02F H02F 107.3 . . ?
C042 C02F C03L 109.07(19) . . ?
C020 C02G H02G 107.9 . . ?
C020 C02G C03E 114.08(18) . . ?
C020 C02G C03S 110.31(18) . . ?
C03E C02G H02G 107.9 . . ?
C03E C02G C03S 108.60(18) . . ?
C03S C02G H02G 107.9 . . ?
F00D C02H C01W 119.17(17) . . ?
F00D C02H C026 116.70(18) . . ?
C01W C02H C026 124.1(2) . . ?
F00R C02I C01N 121.1(2) . . ?
F00R C02I C01Z 119.70(19) . . ?
C01Z C02I C01N 119.2(2) . . ?
C01R C02J C03H 122.8(2) . . ?
C03O C02J C01R 116.8(2) . . ?
C03O C02J C03H 120.3(2) . . ?
F00E C02K C01P 120.51(18) . . ?
F00E C02K C024 119.74(19) . . ?
C024 C02K C01P 119.75(19) . . ?
F006 C02L C01M 119.30(18) . . ?
F006 C02L C036 116.00(18) . . ?
C036 C02L C01M 124.70(19) . . ?
C01S C02M C02Y 122.89(18) . . ?
C03B C02M C01S 117.18(19) . . ?
C03B C02M C02Y 119.84(18) . . ?
C028 C02N H02N 108.1 . . ?
C028 C02N C03I 111.44(19) . . ?
C028 C02N C03W 110.42(19) . . ?
C03I C02N H02N 108.1 . . ?
C03W C02N H02N 108.1 . . ?
C03W C02N C03I 110.60(19) . . ?
F00B C02O C01H 118.60(19) . . ?
F00B C02O C038 116.27(18) . . ?
C038 C02O C01H 125.12(19) . . ?
C01Q C02P C03A 123.0(2) . . ?
C01Q C02P C03N 116.6(2) . . ?
C03N C02P C03A 120.4(2) . . ?
F00I C02Q C01I 120.9(2) . . ?
F00I C02Q C035 119.51(19) . . ?
C035 C02Q C01I 119.6(2) . . ?
C022 C02R H02R 108.3 . . ?
C022 C02R C03T 109.26(19) . . ?
C022 C02R C03Y 112.98(19) . . ?
C03T C02R H02R 108.3 . . ?
C03T C02R C03Y 109.5(2) . . ?
C03Y C02R H02R 108.3 . . ?
F00K C02S C01Y 119.20(19) . . ?
F00K C02S C03U 117.0(2) . . ?
C01Y C02S C03U 123.8(2) . . ?
F00Q C02T C01X 121.1(2) . . ?
F00Q C02T C02Z 119.91(19) . . ?
C02Z C02T C01X 118.9(2) . . ?
C01Q C02U C033 121.76(19) . . ?
C03K C02U C01Q 116.4(2) . . ?
C03K C02U C033 121.7(2) . . ?
C020 C02V H02V 119.2 . . ?
C02X C02V C020 121.55(19) . . ?
C02X C02V H02V 119.2 . . ?
C022 C02W H02W 119.5 . . ?
C02X C02W C022 121.1(2) . . ?
C02X C02W H02W 119.5 . . ?
C02V C02X H02X 119.7 . . ?
C02W C02X C02V 120.7(2) . . ?
C02W C02X H02X 119.7 . . ?
C02M C02Y H02Y 107.7 . . ?
C02M C02Y C03P 112.0(2) . . ?
C02M C02Y C043 110.2(2) . . ?
C03P C02Y H02Y 107.7 . . ?
C043 C02Y H02Y 107.7 . . ?
C043 C02Y C03P 111.38(19) . . ?
F015 C02Z C02T 120.4(2) . . ?
F015 C02Z C030 120.0(2) . . ?
C02T C02Z C030 119.65(19) . . ?
F016 C030 C027 120.6(2) . . ?
F016 C030 C02Z 120.2(2) . . ?
C02Z C030 C027 119.2(2) . . ?
F00L C031 C01Y 118.9(2) . . ?
F00L C031 C03R 117.1(2) . . ?
C03R C031 C01Y 123.9(3) . . ?
C028 C032 H032 119.5 . . ?
C03J C032 C028 120.9(2) . . ?
C03J C032 H032 119.5 . . ?
C02U C033 H033 107.5 . . ?
C02U C033 C040 113.3(2) . . ?
C02U C033 C046 109.8(2) . . ?
C040 C033 H033 107.5 . . ?
C046 C033 H033 107.5 . . ?
C046 C033 C040 111.0(2) . . ?
F013 C034 C02B 121.1(2) . . ?
F013 C034 C037 120.2(2) . . ?
C037 C034 C02B 118.7(2) . . ?
F00M C035 C02Q 120.2(2) . . ?
F00M C035 C03D 121.1(2) . . ?
C03D C035 C02Q 118.73(19) . . ?
F00S C036 C02D 119.4(2) . . ?
F00S C036 C02L 120.8(2) . . ?
C02L C036 C02D 119.8(2) . . ?
F010 C037 C034 120.1(3) . . ?
F010 C037 C03C 120.0(2) . . ?
C034 C037 C03C 119.9(2) . . ?
F00U C038 C024 120.2(2) . . ?
F00U C038 C02O 120.3(2) . . ?
C024 C038 C02O 119.52(19) . . ?
F00T C039 C02C 121.5(2) . . ?
F00T C039 C03V 114.6(2) . . ?
C02C C039 C03V 123.9(3) . . ?
C02P C03A H03A 107.2 . . ?
C02P C03A C048 111.3(2) . . ?
C045 C03A C02P 112.3(2) . . ?
C045 C03A H03A 107.2 . . ?
C045 C03A C048 111.2(2) . . ?
C048 C03A H03A 107.2 . . ?
C02M C03B H03B 119.6 . . ?
C03J C03B C02M 120.8(2) . . ?
C03J C03B H03B 119.6 . . ?
F00X C03C C025 121.2(2) . . ?
F00X C03C C037 119.7(2) . . ?
C037 C03C C025 119.0(2) . . ?
F00V C03D C021 120.5(2) . . ?
F00V C03D C035 119.8(2) . . ?
C035 C03D C021 119.8(2) . . ?
C02G C03E H03C 109.5 . . ?
C02G C03E H03D 109.5 . . ?
C02G C03E H03E 109.5 . . ?
H03C C03E H03D 109.5 . . ?
H03C C03E H03E 109.5 . . ?
H03D C03E H03E 109.5 . . ?
C01J C03F H03F 119.4 . . ?
C03M C03F C01J 121.1(2) . . ?
C03M C03F H03F 119.4 . . ?
F011 C03G C029 120.9(3) . . ?
F011 C03G C041 120.7(2) . . ?
C041 C03G C029 118.4(2) . . ?
C02J C03H H03H 107.8 . . ?
C02J C03H C044 109.8(2) . . ?
C02J C03H C047 113.2(2) . . ?
C044 C03H H03H 107.8 . . ?
C047 C03H H03H 107.8 . . ?
C047 C03H C044 110.2(2) . . ?
C02N C03I H03G 109.5 . . ?
C02N C03I H03I 109.5 . . ?
C02N C03I H03J 109.5 . . ?
H03G C03I H03I 109.5 . . ?
H03G C03I H03J 109.5 . . ?
H03I C03I H03J 109.5 . . ?
C032 C03J C03B 120.7(2) . . ?
C032 C03J H03K 119.6 . . ?
C03B C03J H03K 119.6 . . ?
C02U C03K H03L 119.3 . . ?
C03Q C03K C02U 121.4(2) . . ?
C03Q C03K H03L 119.3 . . ?
C02F C03L H03M 109.5 . . ?
C02F C03L H03N 109.5 . . ?
C02F C03L H03O 109.5 . . ?
H03M C03L H03N 109.5 . . ?
H03M C03L H03O 109.5 . . ?
H03N C03L H03O 109.5 . . ?
C03F C03M H03P 119.7 . . ?
C03O C03M C03F 120.5(2) . . ?
C03O C03M H03P 119.7 . . ?
C02P C03N H03Q 119.4 . . ?
C03Q C03N C02P 121.1(2) . . ?
C03Q C03N H03Q 119.4 . . ?
C02J C03O H03R 119.5 . . ?
C03M C03O C02J 121.1(2) . . ?
C03M C03O H03R 119.5 . . ?
C02Y C03P H03S 109.5 . . ?
C02Y C03P H03T 109.5 . . ?
C02Y C03P H03U 109.5 . . ?
H03S C03P H03T 109.5 . . ?
H03S C03P H03U 109.5 . . ?
H03T C03P H03U 109.5 . . ?
C03K C03Q C03N 120.8(2) . . ?
C03K C03Q H03V 119.6 . . ?
C03N C03Q H03V 119.6 . . ?
F018 C03R C031 121.1(3) . . ?
F018 C03R C03Z 120.2(3) . . ?
C03Z C03R C031 118.7(3) . . ?
C02G C03S H03W 109.5 . . ?
C02G C03S H03X 109.5 . . ?
C02G C03S H03Y 109.5 . . ?
H03W C03S H03X 109.5 . . ?
H03W C03S H03Y 109.5 . . ?
H03X C03S H03Y 109.5 . . ?
C02R C03T H03Z 109.5 . . ?
C02R C03T H 109.5 . . ?
C02R C03T HA 109.5 . . ?
H03Z C03T H 109.5 . . ?
H03Z C03T HA 109.5 . . ?
H C03T HA 109.5 . . ?
F01A C03U C02S 120.8(3) . . ?
F01A C03U C03Z 120.8(3) . . ?
C03Z C03U C02S 118.4(3) . . ?
F01B C03V C039 119.8(3) . . ?
F01B C03V C041 120.4(2) . . ?
C041 C03V C039 119.9(3) . . ?
C02N C03W H03 109.5 . . ?
C02N C03W HB 109.5 . . ?
C02N C03W HC 109.5 . . ?
H03 C03W HB 109.5 . . ?
H03 C03W HC 109.5 . . ?
HB C03W HC 109.5 . . ?
C01K B03X C01H 112.96(16) . . ?
C01K B03X C01M 102.47(15) . . ?
C01K B03X C02C 113.79(16) . . ?
C01M B03X C01H 113.15(16) . . ?
C01M B03X C02C 112.74(16) . . ?
C02C B03X C01H 102.17(15) . . ?
C02R C03Y H1 109.5 . . ?
C02R C03Y HD 109.5 . . ?
C02R C03Y HE 109.5 . . ?
H1 C03Y HD 109.5 . . ?
H1 C03Y HE 109.5 . . ?
HD C03Y HE 109.5 . . ?
F01F C03Z C03R 120.3(3) . . ?
F01F C03Z C03U 119.1(3) . . ?
C03R C03Z C03U 120.6(2) . . ?
C033 C040 H04A 109.5 . . ?
C033 C040 H04B 109.5 . . ?
C033 C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
F01D C041 C03G 120.2(3) . . ?
F01D C041 C03V 120.1(3) . . ?
C03V C041 C03G 119.7(2) . . ?
C02F C042 H04D 109.5 . . ?
C02F C042 H04E 109.5 . . ?
C02F C042 H04F 109.5 . . ?
H04D C042 H04E 109.5 . . ?
H04D C042 H04F 109.5 . . ?
H04E C042 H04F 109.5 . . ?
C02Y C043 H04G 109.5 . . ?
C02Y C043 H04H 109.5 . . ?
C02Y C043 H04I 109.5 . . ?
H04G C043 H04H 109.5 . . ?
H04G C043 H04I 109.5 . . ?
H04H C043 H04I 109.5 . . ?
C03H C044 H04J 109.5 . . ?
C03H C044 H04K 109.5 . . ?
C03H C044 H04L 109.5 . . ?
H04J C044 H04K 109.5 . . ?
H04J C044 H04L 109.5 . . ?
H04K C044 H04L 109.5 . . ?
C03A C045 H04M 109.5 . . ?
C03A C045 H04N 109.5 . . ?
C03A C045 H04O 109.5 . . ?
H04M C045 H04N 109.5 . . ?
H04M C045 H04O 109.5 . . ?
H04N C045 H04O 109.5 . . ?
C033 C046 H04P 109.5 . . ?
C033 C046 H04Q 109.5 . . ?
C033 C046 H04R 109.5 . . ?
H04P C046 H04Q 109.5 . . ?
H04P C046 H04R 109.5 . . ?
H04Q C046 H04R 109.5 . . ?
C03H C047 H04S 109.5 . . ?
C03H C047 H04T 109.5 . . ?
C03H C047 H04U 109.5 . . ?
H04S C047 H04T 109.5 . . ?
H04S C047 H04U 109.5 . . ?
H04T C047 H04U 109.5 . . ?
C03A C048 H04V 109.5 . . ?
C03A C048 H04W 109.5 . . ?
C03A C048 H04X 109.5 . . ?
H04V C048 H04W 109.5 . . ?
H04V C048 H04X 109.5 . . ?
H04W C048 H04X 109.5 . . ?
C04F C049 H049 120.0 . . ?
C04F C049 C04I 120.0 . . ?
C04I C049 H049 120.0 . . ?
C04A C04F C049 120.0 . . ?
C04R C04F C049 112.8(7) . . ?
C04R C04F C04A 126.9(7) . . ?
C04F C04A H04Y 120.0 . . ?
C04E C04A C04F 120.0 . . ?
C04E C04A H04Y 120.0 . . ?
C04A C04E H04Z 120.0 . . ?
C04A C04E C04H 120.0 . . ?
C04H C04E H04Z 120.0 . . ?
C04E C04H H04 120.0 . . ?
C04E C04H C04I 120.0 . . ?
C04I C04H H04 120.0 . . ?
C049 C04I H2 120.0 . . ?
C04H C04I C049 120.0 . . ?
C04H C04I H2 120.0 . . ?
C04K C04B C04L 120.0 . . ?
C04S C04B C04K 117.5(5) . . ?
C04S C04B C04L 122.3(5) . . ?
C04B C04K H4 120.0 . . ?
C04B C04K C04N 120.0 . . ?
C04N C04K H4 120.0 . . ?
C04K C04N H5 120.0 . . ?
C04J C04N C04K 120.0 . . ?
C04J C04N H5 120.0 . . ?
C04N C04J H6 120.0 . . ?
C04N C04J C04C 120.0 . . ?
C04C C04J H6 120.0 . . ?
C04J C04C H7 120.0 . . ?
C04L C04C C04J 120.0 . . ?
C04L C04C H7 120.0 . . ?
C04B C04L H8 120.0 . . ?
C04C C04L C04B 120.0 . . ?
C04C C04L H8 120.0 . . ?
C04M C04D C04G 120.0 . . ?
C04T C04D C04M 127.6(12) . . ?
C04T C04D C04G 112.1(12) . . ?
C04D C04M H10 120.0 . . ?
C04D C04M C04P 120.0 . . ?
C04P C04M H10 120.0 . . ?
C04M C04P H11 120.0 . . ?
C04Q C04P C04M 120.0 . . ?
C04Q C04P H11 120.0 . . ?
C04P C04Q H12 120.0 . . ?
C04O C04Q C04P 120.0 . . ?
C04O C04Q H12 120.0 . . ?
C04Q C04O H13 120.0 . . ?
C04Q C04O C04G 120.0 . . ?
C04G C04O H13 120.0 . . ?
C04D C04G H14 120.0 . . ?
C04O C04G C04D 120.0 . . ?
C04O C04G H14 120.0 . . ?
C04F C04R H3 109.5 . . ?
C04F C04R HF 109.5 . . ?
C04F C04R HG 109.5 . . ?
H3 C04R HF 109.5 . . ?
H3 C04R HG 109.5 . . ?
HF C04R HG 109.5 . . ?
C04B C04S H9 109.5 . . ?
C04B C04S HH 109.5 . . ?
C04B C04S HI 109.5 . . ?
H9 C04S HH 109.5 . . ?
H9 C04S HI 109.5 . . ?
HH C04S HI 109.5 . . ?
C04D C04T H15 109.5 . . ?
C04D C04T HJ 109.5 . . ?
C04D C04T HK 109.5 . . ?
H15 C04T HJ 109.5 . . ?
H15 C04T HK 109.5 . . ?
HJ C04T HK 109.5 . . ?
C1 C2 C3 120.0 . . ?
C04U C2 C1 134.3(14) . . ?
C04U C2 C3 105.6(14) . . ?
C2 C1 H1A 120.0 . . ?
C4 C1 C2 120.0 . . ?
C4 C1 H1A 120.0 . . ?
C1 C4 H4A 120.0 . . ?
C1 C4 C6 120.0 . . ?
C6 C4 H4A 120.0 . . ?
C4 C6 H6A 120.0 . . ?
C5 C6 C4 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C3 C5 C6 120.0 . . ?
C3 C5 H5A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C3 C2 120.0 . . ?
C5 C3 H3A 120.0 . . ?
C2 C04U H16 109.5 . . ?
C2 C04U HL 109.5 . . ?
C2 C04U HM 109.5 . . ?
H16 C04U HL 109.5 . . ?
H16 C04U HM 109.5 . . ?
HL C04U HM 109.5 . . ?
C12 C7 H7A 120.0 . . ?
C12 C7 C8 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C12 C11 C9 120.0 . . ?
C9 C11 H11A 120.0 . . ?
C11 C9 H9A 120.0 . . ?
C0 C9 C11 120.0 . . ?
C0 C9 H9A 120.0 . . ?
C9 C0 H0 120.0 . . ?
C9 C0 C8 120.0 . . ?
C8 C0 H0 120.0 . . ?
C0 C8 C7 120.0 . . ?
C10 C8 C7 107.5(11) . . ?
C10 C8 C0 132.3(12) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C13 C14 C15 115.7(12) . . ?
C13 C14 C16 123.7(12) . . ?
C15 C14 C16 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C15 C14 120.0 . . ?
C17 C15 H15A 120.0 . . ?
C15 C17 H17 120.0 . . ?
C15 C17 C19 120.0 . . ?
C19 C17 H17 120.0 . . ?
C17 C19 H19 120.0 . . ?
C17 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C16 C18 C19 120.0 . . ?
C16 C18 H18 120.0 . . ?
C14 C16 H16A 120.0 . . ?
C18 C16 C14 120.0 . . ?
C18 C16 H16A 120.0 . . ?
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
Al01 N019 1.9078(17) . ?
Al01 C01E 2.0263(18) . ?
Al01 C01L 1.978(2) . ?
Al01 C01U 1.9954(19) . ?
Al02 N017 1.9008(17) . ?
Al02 C01C 2.0274(18) . ?
Al02 C01W 1.994(2) . ?
Al02 C01Y 1.975(2) . ?
F003 C01I 1.355(2) . ?
F004 C01O 1.353(2) . ?
F005 C01P 1.350(2) . ?
F006 C02L 1.354(2) . ?
F007 C01N 1.353(2) . ?
F008 C01X 1.354(2) . ?
F009 C029 1.355(3) . ?
F00A C02E 1.346(2) . ?
F00B C02O 1.359(2) . ?
F00C C025 1.348(3) . ?
F00D C02H 1.357(2) . ?
F00E C02K 1.336(2) . ?
F00F C021 1.347(3) . ?
F00G C02B 1.356(3) . ?
F00H C027 1.356(2) . ?
F00I C02Q 1.347(3) . ?
F00J C024 1.340(2) . ?
F00K C02S 1.358(3) . ?
F00L C031 1.349(3) . ?
F00M C035 1.342(2) . ?
F00N C026 1.343(2) . ?
F00O C01Z 1.336(2) . ?
F00P C02D 1.341(3) . ?
F00Q C02T 1.341(3) . ?
F00R C02I 1.345(3) . ?
F00S C036 1.349(3) . ?
F00T C039 1.356(3) . ?
F00U C038 1.349(2) . ?
F00V C03D 1.347(3) . ?
N00W C01C 1.356(2) . ?
N00W C01R 1.459(2) . ?
N00W C02A 1.379(3) . ?
F00X C03C 1.338(3) . ?
N N017 1.162(2) . ?
N N019 1.161(2) . ?
N00Z C01E 1.361(2) . ?
N00Z C01Q 1.449(2) . ?
N00Z C023 1.380(2) . ?
F010 C037 1.340(3) . ?
F011 C03G 1.339(3) . ?
N012 C01C 1.358(2) . ?
N012 C01S 1.451(2) . ?
N012 C01V 1.383(2) . ?
F013 C034 1.338(3) . ?
N014 C01E 1.353(2) . ?
N014 C01G 1.464(2) . ?
N014 C01T 1.385(2) . ?
F015 C02Z 1.337(3) . ?
F016 C030 1.346(3) . ?
F018 C03R 1.339(3) . ?
F01A C03U 1.341(4) . ?
F01B C03V 1.345(3) . ?
F01D C041 1.350(3) . ?
F01F C03Z 1.345(3) . ?
C01G C020 1.413(3) . ?
C01G C022 1.390(3) . ?
C01H C01P 1.388(3) . ?
C01H C02O 1.389(3) . ?
C01H B03X 1.657(3) . ?
C01I C01K 1.386(3) . ?
C01I C02Q 1.377(3) . ?
C01J C01R 1.403(3) . ?
C01J C02F 1.520(3) . ?
C01J C03F 1.392(3) . ?
C01K C021 1.388(3) . ?
C01K B03X 1.650(3) . ?
C01L C025 1.380(3) . ?
C01L C02B 1.373(3) . ?
C01M C01O 1.387(3) . ?
C01M C02L 1.392(3) . ?
C01M B03X 1.653(3) . ?
C01N C01W 1.382(3) . ?
C01N C02I 1.378(3) . ?
C01O C02E 1.383(3) . ?
C01P C02K 1.384(3) . ?
C01Q C02P 1.396(3) . ?
C01Q C02U 1.404(3) . ?
C01R C02J 1.397(3) . ?
C01S C028 1.393(3) . ?
C01S C02M 1.399(3) . ?
C01T H01T 0.9500 . ?
C01T C023 1.341(3) . ?
C01U C01X 1.383(3) . ?
C01U C027 1.378(3) . ?
C01V H01V 0.9500 . ?
C01V C02A 1.343(3) . ?
C01W C02H 1.382(3) . ?
C01X C02T 1.381(3) . ?
C01Y C02S 1.375(3) . ?
C01Y C031 1.389(3) . ?
C01Z C026 1.369(3) . ?
C01Z C02I 1.376(3) . ?
C020 C02G 1.514(3) . ?
C020 C02V 1.396(3) . ?
C021 C03D 1.381(3) . ?
C022 C02R 1.516(3) . ?
C022 C02W 1.401(3) . ?
C023 H023 0.9500 . ?
C024 C02K 1.376(3) . ?
C024 C038 1.367(3) . ?
C025 C03C 1.387(3) . ?
C026 C02H 1.388(3) . ?
C027 C030 1.381(3) . ?
C028 C02N 1.518(3) . ?
C028 C032 1.393(3) . ?
C029 C02C 1.388(3) . ?
C029 C03G 1.382(3) . ?
C02A H02A 0.9500 . ?
C02B C034 1.378(3) . ?
C02C C039 1.379(3) . ?
C02C B03X 1.654(3) . ?
C02D C02E 1.364(3) . ?
C02D C036 1.376(3) . ?
C02F H02F 1.0000 . ?
C02F C03L 1.530(3) . ?
C02F C042 1.520(3) . ?
C02G H02G 1.0000 . ?
C02G C03E 1.529(3) . ?
C02G C03S 1.533(3) . ?
C02J C03H 1.513(3) . ?
C02J C03O 1.395(3) . ?
C02L C036 1.375(3) . ?
C02M C02Y 1.522(3) . ?
C02M C03B 1.389(3) . ?
C02N H02N 1.0000 . ?
C02N C03I 1.532(3) . ?
C02N C03W 1.528(3) . ?
C02O C038 1.379(3) . ?
C02P C03A 1.519(3) . ?
C02P C03N 1.397(3) . ?
C02Q C035 1.377(3) . ?
C02R H02R 1.0000 . ?
C02R C03T 1.536(3) . ?
C02R C03Y 1.538(3) . ?
C02S C03U 1.385(3) . ?
C02T C02Z 1.371(4) . ?
C02U C033 1.507(3) . ?
C02U C03K 1.394(3) . ?
C02V H02V 0.9500 . ?
C02V C02X 1.380(3) . ?
C02W H02W 0.9500 . ?
C02W C02X 1.374(3) . ?
C02X H02X 0.9500 . ?
C02Y H02Y 1.0000 . ?
C02Y C03P 1.530(3) . ?
C02Y C043 1.527(3) . ?
C02Z C030 1.372(4) . ?
C031 C03R 1.375(3) . ?
C032 H032 0.9500 . ?
C032 C03J 1.378(4) . ?
C033 H033 1.0000 . ?
C033 C040 1.532(3) . ?
C033 C046 1.529(4) . ?
C034 C037 1.368(4) . ?
C035 C03D 1.367(4) . ?
C037 C03C 1.372(4) . ?
C039 C03V 1.389(3) . ?
C03A H03A 1.0000 . ?
C03A C045 1.517(4) . ?
C03A C048 1.524(4) . ?
C03B H03B 0.9500 . ?
C03B C03J 1.380(3) . ?
C03E H03C 0.9800 . ?
C03E H03D 0.9800 . ?
C03E H03E 0.9800 . ?
C03F H03F 0.9500 . ?
C03F C03M 1.385(3) . ?
C03G C041 1.373(4) . ?
C03H H03H 1.0000 . ?
C03H C044 1.533(4) . ?
C03H C047 1.532(4) . ?
C03I H03G 0.9800 . ?
C03I H03I 0.9800 . ?
C03I H03J 0.9800 . ?
C03J H03K 0.9500 . ?
C03K H03L 0.9500 . ?
C03K C03Q 1.369(4) . ?
C03L H03M 0.9800 . ?
C03L H03N 0.9800 . ?
C03L H03O 0.9800 . ?
C03M H03P 0.9500 . ?
C03M C03O 1.380(4) . ?
C03N H03Q 0.9500 . ?
C03N C03Q 1.376(4) . ?
C03O H03R 0.9500 . ?
C03P H03S 0.9800 . ?
C03P H03T 0.9800 . ?
C03P H03U 0.9800 . ?
C03Q H03V 0.9500 . ?
C03R C03Z 1.364(5) . ?
C03S H03W 0.9800 . ?
C03S H03X 0.9800 . ?
C03S H03Y 0.9800 . ?
C03T H03Z 0.9800 . ?
C03T H 0.9800 . ?
C03T HA 0.9800 . ?
C03U C03Z 1.377(5) . ?
C03V C041 1.353(4) . ?
C03W H03 0.9800 . ?
C03W HB 0.9800 . ?
C03W HC 0.9800 . ?
C03Y H1 0.9800 . ?
C03Y HD 0.9800 . ?
C03Y HE 0.9800 . ?
C040 H04A 0.9800 . ?
C040 H04B 0.9800 . ?
C040 H04C 0.9800 . ?
C042 H04D 0.9800 . ?
C042 H04E 0.9800 . ?
C042 H04F 0.9800 . ?
C043 H04G 0.9800 . ?
C043 H04H 0.9800 . ?
C043 H04I 0.9800 . ?
C044 H04J 0.9800 . ?
C044 H04K 0.9800 . ?
C044 H04L 0.9800 . ?
C045 H04M 0.9800 . ?
C045 H04N 0.9800 . ?
C045 H04O 0.9800 . ?
C046 H04P 0.9800 . ?
C046 H04Q 0.9800 . ?
C046 H04R 0.9800 . ?
C047 H04S 0.9800 . ?
C047 H04T 0.9800 . ?
C047 H04U 0.9800 . ?
C048 H04V 0.9800 . ?
C048 H04W 0.9800 . ?
C048 H04X 0.9800 . ?
C049 H049 0.9500 . ?
C049 C04F 1.3900 . ?
C049 C04I 1.3900 . ?
C04F C04A 1.3900 . ?
C04F C04R 1.301(6) . ?
C04A H04Y 0.9500 . ?
C04A C04E 1.3900 . ?
C04E H04Z 0.9500 . ?
C04E C04H 1.3900 . ?
C04H H04 0.9500 . ?
C04H C04I 1.3900 . ?
C04I H2 0.9500 . ?
C04B C04K 1.3900 . ?
C04B C04L 1.3900 . ?
C04B C04S 1.363(8) . ?
C04K H4 0.9500 . ?
C04K C04N 1.3900 . ?
C04N H5 0.9500 . ?
C04N C04J 1.3900 . ?
C04J H6 0.9500 . ?
C04J C04C 1.3900 . ?
C04C H7 0.9500 . ?
C04C C04L 1.3900 . ?
C04L H8 0.9500 . ?
C04D C04M 1.3900 . ?
C04D C04G 1.3900 . ?
C04D C04T 1.266(8) . ?
C04M H10 0.9500 . ?
C04M C04P 1.3900 . ?
C04P H11 0.9500 . ?
C04P C04Q 1.3900 . ?
C04Q H12 0.9500 . ?
C04Q C04O 1.3900 . ?
C04O H13 0.9500 . ?
C04O C04G 1.3900 . ?
C04G H14 0.9500 . ?
C04R H3 0.9800 . ?
C04R HF 0.9800 . ?
C04R HG 0.9800 . ?
C04S H9 0.9800 . ?
C04S HH 0.9800 . ?
C04S HI 0.9800 . ?
C04T H15 0.9800 . ?
C04T HJ 0.9800 . ?
C04T HK 0.9800 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C2 C04U 1.289(9) . ?
C1 H1A 0.9500 . ?
C1 C4 1.3900 . ?
C4 H4A 0.9500 . ?
C4 C6 1.3900 . ?
C6 H6A 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5A 0.9500 . ?
C5 C3 1.3900 . ?
C3 H3A 0.9500 . ?
C04U H16 0.9800 . ?
C04U HL 0.9800 . ?
C04U HM 0.9800 . ?
C7 H7A 0.9500 . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 H12A 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11A 0.9500 . ?
C11 C9 1.3900 . ?
C9 H9A 0.9500 . ?
C9 C0 1.3900 . ?
C0 H0 0.9500 . ?
C0 C8 1.3900 . ?
C8 C10 1.302(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.338(13) . ?
C14 C15 1.3900 . ?
C14 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C15 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C16 1.3900 . ?
C16 H16A 0.9500 . ?
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
Al01 C01L C025 F00C 1.9(3) . . . . ?
Al01 C01L C025 C03C -177.18(16) . . . . ?
Al01 C01L C02B F00G -3.3(2) . . . . ?
Al01 C01L C02B C034 176.76(17) . . . . ?
Al01 C01U C01X F008 -3.9(3) . . . . ?
Al01 C01U C01X C02T 175.68(17) . . . . ?
Al01 C01U C027 F00H 5.6(3) . . . . ?
Al01 C01U C027 C030 -174.75(19) . . . . ?
Al02 C01W C02H F00D 0.4(3) . . . . ?
Al02 C01W C02H C026 -179.98(16) . . . . ?
Al02 C01Y C02S F00K 1.6(3) . . . . ?
Al02 C01Y C02S C03U -179.5(2) . . . . ?
Al02 C01Y C031 F00L -1.1(3) . . . . ?
Al02 C01Y C031 C03R 179.96(18) . . . . ?
F003 C01I C01K C021 -177.27(18) . . . . ?
F003 C01I C01K B03X -1.5(3) . . . . ?
F003 C01I C02Q F00I -1.9(3) . . . . ?
F003 C01I C02Q C035 178.50(18) . . . . ?
F004 C01O C02E F00A 0.0(3) . . . . ?
F004 C01O C02E C02D -179.20(19) . . . . ?
F005 C01P C02K F00E -2.3(3) . . . . ?
F005 C01P C02K C024 178.62(17) . . . . ?
F006 C02L C036 F00S -0.7(3) . . . . ?
F006 C02L C036 C02D 178.5(2) . . . . ?
F007 C01N C01W Al02 0.5(3) . . . . ?
F007 C01N C01W C02H 179.68(18) . . . . ?
F007 C01N C02I F00R 1.3(3) . . . . ?
F007 C01N C02I C01Z 179.23(19) . . . . ?
F008 C01X C02T F00Q -1.2(3) . . . . ?
F008 C01X C02T C02Z 179.1(2) . . . . ?
F009 C029 C02C C039 178.4(2) . . . . ?
F009 C029 C02C B03X 4.4(3) . . . . ?
F009 C029 C03G F011 -1.5(3) . . . . ?
F009 C029 C03G C041 178.7(2) . . . . ?
F00B C02O C038 F00U 0.8(3) . . . . ?
F00B C02O C038 C024 179.78(19) . . . . ?
F00C C025 C03C F00X 0.2(3) . . . . ?
F00C C025 C03C C037 -177.96(19) . . . . ?
F00F C021 C03D F00V 1.6(3) . . . . ?
F00F C021 C03D C035 -179.0(2) . . . . ?
F00G C02B C034 F013 0.2(3) . . . . ?
F00G C02B C034 C037 -180.0(2) . . . . ?
F00H C027 C030 F016 -0.5(4) . . . . ?
F00H C027 C030 C02Z 179.2(2) . . . . ?
F00I C02Q C035 F00M 0.1(3) . . . . ?
F00I C02Q C035 C03D -179.49(19) . . . . ?
F00J C024 C02K F00E -0.7(3) . . . . ?
F00J C024 C02K C01P 178.38(18) . . . . ?
F00J C024 C038 F00U 1.1(3) . . . . ?
F00J C024 C038 C02O -177.81(19) . . . . ?
F00K C02S C03U F01A -0.6(4) . . . . ?
F00K C02S C03U C03Z 179.1(2) . . . . ?
F00L C031 C03R F018 0.1(3) . . . . ?
F00L C031 C03R C03Z -179.9(2) . . . . ?
F00M C035 C03D F00V 0.1(3) . . . . ?
F00M C035 C03D C021 -179.3(2) . . . . ?
F00N C026 C02H F00D -0.3(3) . . . . ?
F00N C026 C02H C01W -179.91(19) . . . . ?
F00O C01Z C026 F00N 0.0(3) . . . . ?
F00O C01Z C026 C02H 179.99(19) . . . . ?
F00O C01Z C02I F00R -1.9(3) . . . . ?
F00O C01Z C02I C01N -179.82(19) . . . . ?
F00P C02D C02E F00A 0.0(3) . . . . ?
F00P C02D C02E C01O 179.3(2) . . . . ?
F00P C02D C036 F00S 0.7(4) . . . . ?
F00P C02D C036 C02L -178.5(2) . . . . ?
F00Q C02T C02Z F015 -0.4(4) . . . . ?
F00Q C02T C02Z C030 179.6(2) . . . . ?
F00T C039 C03V F01B -1.9(4) . . . . ?
F00T C039 C03V C041 176.7(3) . . . . ?
N00W C01R C02J C03H -5.2(3) . . . . ?
N00W C01R C02J C03O 179.13(18) . . . . ?
N00Z C01Q C02P C03A -1.1(3) . . . . ?
N00Z C01Q C02P C03N 179.83(19) . . . . ?
N00Z C01Q C02U C033 4.1(3) . . . . ?
N00Z C01Q C02U C03K -179.31(19) . . . . ?
F010 C037 C03C F00X -1.1(3) . . . . ?
F010 C037 C03C C025 177.1(2) . . . . ?
F011 C03G C041 F01D 2.1(4) . . . . ?
F011 C03G C041 C03V -177.6(3) . . . . ?
N012 C01S C028 C02N -0.4(3) . . . . ?
N012 C01S C028 C032 177.36(19) . . . . ?
N012 C01S C02M C02Y -0.8(3) . . . . ?
N012 C01S C02M C03B -177.35(19) . . . . ?
N012 C01V C02A N00W 0.2(2) . . . . ?
F013 C034 C037 F010 2.2(3) . . . . ?
F013 C034 C037 C03C -178.7(2) . . . . ?
N014 C01G C020 C02G 6.5(3) . . . . ?
N014 C01G C020 C02V -176.71(16) . . . . ?
N014 C01G C022 C02R -6.9(3) . . . . ?
N014 C01G C022 C02W 176.89(17) . . . . ?
N014 C01T C023 N00Z -0.1(2) . . . . ?
F015 C02Z C030 F016 0.8(4) . . . . ?
F015 C02Z C030 C027 -178.8(2) . . . . ?
F018 C03R C03Z F01F -0.6(4) . . . . ?
F018 C03R C03Z C03U -179.4(3) . . . . ?
F01A C03U C03Z F01F 0.6(5) . . . . ?
F01A C03U C03Z C03R 179.5(3) . . . . ?
F01B C03V C041 F01D -1.2(5) . . . . ?
F01B C03V C041 C03G 178.5(3) . . . . ?
C01C N00W C01R C01J 77.5(2) . . . . ?
C01C N00W C01R C02J -106.7(2) . . . . ?
C01C N00W C02A C01V -0.7(2) . . . . ?
C01C N012 C01S C028 104.4(2) . . . . ?
C01C N012 C01S C02M -80.2(2) . . . . ?
C01C N012 C01V C02A 0.4(2) . . . . ?
C01E N00Z C01Q C02P -85.5(2) . . . . ?
C01E N00Z C01Q C02U 95.6(2) . . . . ?
C01E N00Z C023 C01T 0.7(2) . . . . ?
C01E N014 C01G C020 74.1(2) . . . . ?
C01E N014 C01G C022 -107.5(2) . . . . ?
C01E N014 C01T C023 -0.5(2) . . . . ?
C01G N014 C01E Al01 17.5(2) . . . . ?
C01G N014 C01E N00Z -170.75(15) . . . . ?
C01G N014 C01T C023 171.23(17) . . . . ?
C01G C020 C02G C03E -159.89(18) . . . . ?
C01G C020 C02G C03S 77.6(2) . . . . ?
C01G C020 C02V C02X -1.5(3) . . . . ?
C01G C022 C02R C03T -104.8(2) . . . . ?
C01G C022 C02R C03Y 133.1(2) . . . . ?
C01G C022 C02W C02X 1.2(3) . . . . ?
C01H C01P C02K F00E 177.22(18) . . . . ?
C01H C01P C02K C024 -1.8(3) . . . . ?
C01H C02O C038 F00U -178.3(2) . . . . ?
C01H C02O C038 C024 0.6(3) . . . . ?
C01I C01K C021 F00F 177.33(19) . . . . ?
C01I C01K C021 C03D -2.9(3) . . . . ?
C01I C01K B03X C01H 54.9(2) . . . . ?
C01I C01K B03X C01M -67.2(2) . . . . ?
C01I C01K B03X C02C 170.78(18) . . . . ?
C01I C02Q C035 F00M 179.75(19) . . . . ?
C01I C02Q C035 C03D 0.1(3) . . . . ?
C01J C01R C02J C03H 170.4(2) . . . . ?
C01J C01R C02J C03O -5.3(3) . . . . ?
C01J C03F C03M C03O -2.2(4) . . . . ?
C01K C01I C02Q F00I 177.42(19) . . . . ?
C01K C01I C02Q C035 -2.2(3) . . . . ?
C01K C021 C03D F00V -178.2(2) . . . . ?
C01K C021 C03D C035 1.2(3) . . . . ?
C01L C025 C03C F00X 179.3(2) . . . . ?
C01L C025 C03C C037 1.2(3) . . . . ?
C01L C02B C034 F013 -179.8(2) . . . . ?
C01L C02B C034 C037 0.0(3) . . . . ?
C01M C01O C02E F00A 179.39(18) . . . . ?
C01M C01O C02E C02D 0.1(3) . . . . ?
C01M C02L C036 F00S 179.1(2) . . . . ?
C01M C02L C036 C02D -1.7(3) . . . . ?
C01N C01W C02H F00D -178.83(18) . . . . ?
C01N C01W C02H C026 0.8(3) . . . . ?
C01O C01M C02L F006 -177.98(17) . . . . ?
C01O C01M C02L C036 2.2(3) . . . . ?
C01O C01M B03X C01H -13.8(3) . . . . ?
C01O C01M B03X C01K 108.1(2) . . . . ?
C01O C01M B03X C02C -129.1(2) . . . . ?
C01P C01H C02O F00B 177.69(18) . . . . ?
C01P C01H C02O C038 -3.2(3) . . . . ?
C01P C01H B03X C01K 13.1(3) . . . . ?
C01P C01H B03X C01M 128.9(2) . . . . ?
C01P C01H B03X C02C -109.6(2) . . . . ?
C01Q N00Z C01E Al01 -19.2(2) . . . . ?
C01Q N00Z C01E N014 169.05(15) . . . . ?
C01Q N00Z C023 C01T -169.39(17) . . . . ?
C01Q C02P C03A C045 125.3(3) . . . . ?
C01Q C02P C03A C048 -109.3(3) . . . . ?
C01Q C02P C03N C03Q -0.1(4) . . . . ?
C01Q C02U C033 C040 -146.0(2) . . . . ?
C01Q C02U C033 C046 89.3(3) . . . . ?
C01Q C02U C03K C03Q -1.0(4) . . . . ?
C01R N00W C01C Al02 15.9(2) . . . . ?
C01R N00W C01C N012 -173.69(15) . . . . ?
C01R N00W C02A C01V 174.16(16) . . . . ?
C01R C01J C02F C03L -157.0(2) . . . . ?
C01R C01J C02F C042 78.9(3) . . . . ?
C01R C01J C03F C03M -0.5(3) . . . . ?
C01R C02J C03H C044 -99.7(3) . . . . ?
C01R C02J C03H C047 136.7(2) . . . . ?
C01R C02J C03O C03M 2.3(4) . . . . ?
C01S N012 C01C Al02 -23.9(2) . . . . ?
C01S N012 C01C N00W 165.72(15) . . . . ?
C01S N012 C01V C02A -166.76(16) . . . . ?
C01S C028 C02N C03I -132.8(2) . . . . ?
C01S C028 C02N C03W 103.9(2) . . . . ?
C01S C028 C032 C03J -1.2(4) . . . . ?
C01S C02M C02Y C03P 123.6(2) . . . . ?
C01S C02M C02Y C043 -111.8(2) . . . . ?
C01S C02M C03B C03J 0.8(4) . . . . ?
C01T N014 C01E Al01 -170.79(13) . . . . ?
C01T N014 C01E N00Z 0.93(19) . . . . ?
C01T N014 C01G C020 -96.5(2) . . . . ?
C01T N014 C01G C022 81.9(2) . . . . ?
C01U C01X C02T F00Q 179.2(2) . . . . ?
C01U C01X C02T C02Z -0.5(4) . . . . ?
C01U C027 C030 F016 179.9(2) . . . . ?
C01U C027 C030 C02Z -0.5(4) . . . . ?
C01V N012 C01C Al02 169.57(13) . . . . ?
C01V N012 C01C N00W -0.85(18) . . . . ?
C01V N012 C01S C028 -90.5(2) . . . . ?
C01V N012 C01S C02M 85.0(2) . . . . ?
C01W C01N C02I F00R -178.4(2) . . . . ?
C01W C01N C02I C01Z -0.5(3) . . . . ?
C01X C01U C027 F00H 179.69(19) . . . . ?
C01X C01U C027 C030 -0.7(3) . . . . ?
C01X C02T C02Z F015 179.3(2) . . . . ?
C01X C02T C02Z C030 -0.7(4) . . . . ?
C01Y C02S C03U F01A -179.6(2) . . . . ?
C01Y C02S C03U C03Z 0.1(4) . . . . ?
C01Y C031 C03R F018 179.1(2) . . . . ?
C01Y C031 C03R C03Z -0.9(4) . . . . ?
C01Z C026 C02H F00D 179.78(19) . . . . ?
C01Z C026 C02H C01W 0.1(3) . . . . ?
C020 C01G C022 C02R 171.34(18) . . . . ?
C020 C01G C022 C02W -4.9(3) . . . . ?
C020 C02V C02X C02W -1.8(3) . . . . ?
C021 C01K B03X C01H -130.0(2) . . . . ?
C021 C01K B03X C01M 107.9(2) . . . . ?
C021 C01K B03X C02C -14.1(3) . . . . ?
C022 C01G C020 C02G -171.82(18) . . . . ?
C022 C01G C020 C02V 5.0(3) . . . . ?
C022 C02W C02X C02V 2.0(3) . . . . ?
C023 N00Z C01E Al01 170.77(13) . . . . ?
C023 N00Z C01E N014 -0.97(19) . . . . ?
C023 N00Z C01Q C02P 83.2(2) . . . . ?
C023 N00Z C01Q C02U -95.7(2) . . . . ?
C025 C01L C02B F00G 179.15(17) . . . . ?
C025 C01L C02B C034 -0.8(3) . . . . ?
C026 C01Z C02I F00R 179.4(2) . . . . ?
C026 C01Z C02I C01N 1.4(3) . . . . ?
C027 C01U C01X F008 -178.41(19) . . . . ?
C027 C01U C01X C02T 1.2(3) . . . . ?
C028 C01S C02M C02Y 174.5(2) . . . . ?
C028 C01S C02M C03B -2.1(3) . . . . ?
C028 C032 C03J C03B 0.0(4) . . . . ?
C029 C02C C039 F00T -176.0(2) . . . . ?
C029 C02C C039 C03V 3.6(4) . . . . ?
C029 C02C B03X C01H 63.9(2) . . . . ?
C029 C02C B03X C01K -58.2(3) . . . . ?
C029 C02C B03X C01M -174.36(18) . . . . ?
C029 C03G C041 F01D -178.1(3) . . . . ?
C029 C03G C041 C03V 2.2(4) . . . . ?
C02A N00W C01C Al02 -169.50(13) . . . . ?
C02A N00W C01C N012 0.95(19) . . . . ?
C02A N00W C01R C01J -96.5(2) . . . . ?
C02A N00W C01R C02J 79.3(2) . . . . ?
C02B C01L C025 F00C 179.32(17) . . . . ?
C02B C01L C025 C03C 0.2(3) . . . . ?
C02B C034 C037 F010 -177.6(2) . . . . ?
C02B C034 C037 C03C 1.5(3) . . . . ?
C02C C029 C03G F011 178.4(2) . . . . ?
C02C C029 C03G C041 -1.4(4) . . . . ?
C02C C039 C03V F01B 178.4(3) . . . . ?
C02C C039 C03V C041 -3.0(5) . . . . ?
C02E C02D C036 F00S 179.4(2) . . . . ?
C02E C02D C036 C02L 0.2(3) . . . . ?
C02F C01J C01R N00W 3.3(3) . . . . ?
C02F C01J C01R C02J -172.2(2) . . . . ?
C02F C01J C03F C03M 176.2(2) . . . . ?
C02G C020 C02V C02X 175.3(2) . . . . ?
C02I C01N C01W Al02 -179.80(16) . . . . ?
C02I C01N C01W C02H -0.6(3) . . . . ?
C02I C01Z C026 F00N 178.75(19) . . . . ?
C02I C01Z C026 C02H -1.3(3) . . . . ?
C02K C024 C038 F00U -179.40(19) . . . . ?
C02K C024 C038 C02O 1.6(3) . . . . ?
C02L C01M C01O F004 177.88(17) . . . . ?
C02L C01M C01O C02E -1.4(3) . . . . ?
C02L C01M B03X C01H 172.45(17) . . . . ?
C02L C01M B03X C01K -65.6(2) . . . . ?
C02L C01M B03X C02C 57.1(2) . . . . ?
C02M C01S C028 C02N -175.51(19) . . . . ?
C02M C01S C028 C032 2.2(3) . . . . ?
C02M C03B C03J C032 0.1(4) . . . . ?
C02N C028 C032 C03J 176.6(2) . . . . ?
C02O C01H C01P F005 -176.73(17) . . . . ?
C02O C01H C01P C02K 3.8(3) . . . . ?
C02O C01H B03X C01K -172.65(17) . . . . ?
C02O C01H B03X C01M -56.8(2) . . . . ?
C02O C01H B03X C02C 64.7(2) . . . . ?
C02P C01Q C02U C033 -174.7(2) . . . . ?
C02P C01Q C02U C03K 1.9(3) . . . . ?
C02P C03N C03Q C03K 1.0(4) . . . . ?
C02Q C01I C01K C021 3.4(3) . . . . ?
C02Q C01I C01K B03X 179.15(19) . . . . ?
C02Q C035 C03D F00V 179.71(19) . . . . ?
C02Q C035 C03D C021 0.3(3) . . . . ?
C02R C022 C02W C02X -175.2(2) . . . . ?
C02S C01Y C031 F00L 179.73(19) . . . . ?
C02S C01Y C031 C03R 0.8(3) . . . . ?
C02S C03U C03Z F01F -179.0(3) . . . . ?
C02S C03U C03Z C03R -0.2(4) . . . . ?
C02T C02Z C030 F016 -179.2(2) . . . . ?
C02T C02Z C030 C027 1.2(4) . . . . ?
C02U C01Q C02P C03A 177.7(2) . . . . ?
C02U C01Q C02P C03N -1.3(3) . . . . ?
C02U C03K C03Q C03N -0.4(4) . . . . ?
C02V C020 C02G C03E 23.4(3) . . . . ?
C02V C020 C02G C03S -99.1(2) . . . . ?
C02W C022 C02R C03T 71.4(3) . . . . ?
C02W C022 C02R C03Y -50.8(3) . . . . ?
C02Y C02M C03B C03J -175.8(2) . . . . ?
C031 C01Y C02S F00K -179.34(19) . . . . ?
C031 C01Y C02S C03U -0.4(3) . . . . ?
C031 C03R C03Z F01F 179.4(2) . . . . ?
C031 C03R C03Z C03U 0.6(4) . . . . ?
C032 C028 C02N C03I 49.6(3) . . . . ?
C032 C028 C02N C03W -73.8(3) . . . . ?
C033 C02U C03K C03Q 175.7(2) . . . . ?
C034 C037 C03C F00X 179.8(2) . . . . ?
C034 C037 C03C C025 -2.0(3) . . . . ?
C036 C02D C02E F00A -178.7(2) . . . . ?
C036 C02D C02E C01O 0.5(3) . . . . ?
C038 C024 C02K F00E 179.86(19) . . . . ?
C038 C024 C02K C01P -1.1(3) . . . . ?
C039 C02C B03X C01H -109.3(2) . . . . ?
C039 C02C B03X C01K 128.7(2) . . . . ?
C039 C02C B03X C01M 12.5(3) . . . . ?
C039 C03V C041 F01D -179.8(3) . . . . ?
C039 C03V C041 C03G -0.2(5) . . . . ?
C03A C02P C03N C03Q -179.2(2) . . . . ?
C03B C02M C02Y C03P -60.0(3) . . . . ?
C03B C02M C02Y C043 64.6(3) . . . . ?
C03F C01J C01R N00W -179.99(17) . . . . ?
C03F C01J C01R C02J 4.5(3) . . . . ?
C03F C01J C02F C03L 26.4(3) . . . . ?
C03F C01J C02F C042 -97.7(3) . . . . ?
C03F C03M C03O C02J 1.3(4) . . . . ?
C03G C029 C02C C039 -1.5(3) . . . . ?
C03G C029 C02C B03X -175.6(2) . . . . ?
C03H C02J C03O C03M -173.5(2) . . . . ?
C03K C02U C033 C040 37.5(3) . . . . ?
C03K C02U C033 C046 -87.2(3) . . . . ?
C03N C02P C03A C045 -55.7(3) . . . . ?
C03N C02P C03A C048 69.8(3) . . . . ?
C03O C02J C03H C044 75.9(3) . . . . ?
C03O C02J C03H C047 -47.8(3) . . . . ?
B03X C01H C01P F005 -2.1(3) . . . . ?
B03X C01H C01P C02K 178.34(18) . . . . ?
B03X C01H C02O F00B 2.5(3) . . . . ?
B03X C01H C02O C038 -178.3(2) . . . . ?
B03X C01K C021 F00F 2.0(3) . . . . ?
B03X C01K C021 C03D -178.3(2) . . . . ?
B03X C01M C01O F004 3.8(3) . . . . ?
B03X C01M C01O C02E -175.52(19) . . . . ?
B03X C01M C02L F006 -3.3(3) . . . . ?
B03X C01M C02L C036 176.9(2) . . . . ?
B03X C02C C039 F00T -2.6(4) . . . . ?
B03X C02C C039 C03V 177.1(3) . . . . ?
C049 C04F C04A C04E 0.0 . . . . ?
C04F C049 C04I C04H 0.0 . . . . ?
C04F C04A C04E C04H 0.0 . . . . ?
C04A C04E C04H C04I 0.0 . . . . ?
C04E C04H C04I C049 0.0 . . . . ?
C04I C049 C04F C04A 0.0 . . . . ?
C04I C049 C04F C04R -174.5(5) . . . . ?
C04B C04K C04N C04J 0.0 . . . . ?
C04K C04B C04L C04C 0.0 . . . . ?
C04K C04N C04J C04C 0.0 . . . . ?
C04N C04J C04C C04L 0.0 . . . . ?
C04J C04C C04L C04B 0.0 . . . . ?
C04L C04B C04K C04N 0.0 . . . . ?
C04D C04M C04P C04Q 0.0 . . . . ?
C04M C04D C04G C04O 0.0 . . . . ?
C04M C04P C04Q C04O 0.0 . . . . ?
C04P C04Q C04O C04G 0.0 . . . . ?
C04Q C04O C04G C04D 0.0 . . . . ?
C04G C04D C04M C04P 0.0 . . . . ?
C04R C04F C04A C04E 173.7(6) . . . . ?
C04S C04B C04K C04N -175.3(7) . . . . ?
C04S C04B C04L C04C 175.0(7) . . . . ?
C04T C04D C04M C04P 173.0(11) . . . . ?
C04T C04D C04G C04O -174.0(9) . . . . ?
C2 C1 C4 C6 0.0 . . . . ?
C1 C2 C3 C5 0.0 . . . . ?
C1 C4 C6 C5 0.0 . . . . ?
C4 C6 C5 C3 0.0 . . . . ?
C6 C5 C3 C2 0.0 . . . . ?
C3 C2 C1 C4 0.0 . . . . ?
C04U C2 C1 C4 -175.4(12) . . . . ?
C04U C2 C3 C5 176.6(9) . . . . ?
C7 C12 C11 C9 0.0 . . . . ?
C12 C7 C8 C0 0.0 . . . . ?
C12 C7 C8 C10 175.6(11) . . . . ?
C12 C11 C9 C0 0.0 . . . . ?
C11 C9 C0 C8 0.0 . . . . ?
C9 C0 C8 C7 0.0 . . . . ?
C9 C0 C8 C10 -174.3(14) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C13 C14 C15 C17 171.6(16) . . . . ?
C13 C14 C16 C18 -170.9(18) . . . . ?
C14 C15 C17 C19 0.0 . . . . ?
C15 C14 C16 C18 0.0 . . . . ?
C15 C17 C19 C18 0.0 . . . . ?
C17 C19 C18 C16 0.0 . . . . ?
C19 C18 C16 C14 0.0 . . . . ?
C16 C14 C15 C17 0.0 . . . . ?
