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#$Date: 2025-10-04 01:10:49 +0300 (Sat, 04 Oct 2025) $
#$Revision: 302354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/59/1575927.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_1575927
loop_
_publ_author_name
'Steudel, Fabian M.'
'Sabrià, Clara'
'Delle Piane, Massimo'
'Feixas, Ferran'
'Ribas, Xavi'
'Pavan, Giovanni M.'
'von Delius, Max'
_publ_section_title
;
 Observation of shuttling on the one-second timescale in a
 [10]cycloparaphenylene/C60 [2]catenane
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05734E
_journal_year                    2025
_chemical_formula_moiety         'C85.88 H16.907 O8, C60 H40'
_chemical_formula_sum            'C149.83 H60.86 Cl11.85 O8'
_chemical_formula_weight         2408.88
_chemical_name_systematic
'Co-crystal of [10]cycloparaphenylene and in,in-trans-3 bis(methyl (4-ethynylbenzyl) malonato)-C60'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-05-02 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.963(5)
_cell_angle_beta                 94.519(5)
_cell_angle_gamma                97.050(5)
_cell_formula_units_Z            2
_cell_length_a                   15.9594(12)
_cell_length_b                   16.2718(12)
_cell_length_c                   20.8553(15)
_cell_measurement_reflns_used    8725
_cell_measurement_temperature    161.00
_cell_measurement_theta_max      66.492
_cell_measurement_theta_min      2.737
_cell_volume                     5356.3(7)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      161.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2425
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            164702
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.790
_diffrn_reflns_theta_max         66.790
_diffrn_reflns_theta_min         2.126
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             2451
_exptl_crystal_preparation
'A 2:1 mixture of the fullerene bis-adduct and [10]cycloparaphenylene was dissolved in CDCl3, and 1,2,4,5-tetramethylbenzene was added as an internal standard for NMR analysis.'
_exptl_crystal_recrystallization_method 'slow evaporation from NMR tube'
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00154(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1456
_refine_ls_number_reflns         18955
_refine_ls_number_restraints     3542
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1330P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8654
_reflns_number_total             18955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05734e3.cif
_cod_data_source_block           2024s032_fst_b1_230_sm_tmb
_cod_database_code               1575927
_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   0.903
_shelx_estimated_absorpt_t_min   0.845
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O02F-C02Q \\sim O02G-C02Q
 with sigma of 0.02
 C02Q-O03O \\sim C02Q-O03P
 with sigma of 0.02
 O03O-C6 \\sim O03P-C6A
 with sigma of 0.02
 C02Q-C6 \\sim C02Q-C6A
 with sigma of 0.04
 C01W-C1 \\sim C01W-C1A
 with sigma of 0.02
 C1-O2 \\sim C1A-O2A
 with sigma of 0.02
 C1-O3 \\sim C1A-O3A
 with sigma of 0.02
 O3-C4 \\sim O3A-C4A
 with sigma of 0.02
 C01W-O2 \\sim C01W-O2A
 with sigma of 0.04
 C01W-O3 \\sim C01W-O3A
 with sigma of 0.04
 C1-C4 \\sim C1A-C4A
 with sigma of 0.04
 O2-O3 \\sim O2A-O3A
 with sigma of 0.04
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(O03P)=Sof(O02G)=1-FVAR(1)
 Sof(O02F)=Sof(O03O)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
 Sof(C02G)=Sof(H02A)=Sof(H02B)=Sof(C03D)=Sof(H03D)=Sof(C03E)=Sof(C042)=
 Sof(H042)=Sof(C043)=Sof(H043)=Sof(C04A)=Sof(C04B)=Sof(H04B)=Sof(C04K)=
 Sof(C04N)=Sof(H04N)=FVAR(2)
 Sof(O2A)=Sof(C1A)=Sof(O3A)=Sof(C4A)=1-FVAR(3)
 Sof(C1)=Sof(O2)=Sof(O3)=Sof(C4)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C02G(H02A,H02B), C02X(H02C,H02D)
7.b Aromatic/amide H refined with riding coordinates:
 C023(H023), C024(H024), C026(H026), C029(H029), C02C(H02E), C02E(H02F),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02N(H02N), C02O(H02O),
 C02P(H02P), C02R(H02R), C02S(H02S), C02V(H02V), C02Y(H02Y), C02Z(H02Z),
 C031(H031), C032(H032), C036(H036), C038(H038), C03A(H03A), C03B(H03B),
 C03C(H03C), C03D(H03D), C03G(H03G), C03H(H03H), C03J(H03J), C03L(H03L),
 C03M(H03M), C03P(H03P), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03W(H03W), C03Z(H03Z), C041(H041), C042(H042), C043(H043), C044(H044),
 C045(H045), C046(H046), C047(H047), C048(H048), C04B(H04B), C04C(H04C)
7.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC)
7.d :
 C04I(H04I), C04N(H04N)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2024-12-11
_olex2_date_sample_submission    2024-12-10
_olex2_exptl_crystal_mounting_method
'The crystal was mounted in inert oil and transferred to the cold nitrogen gas stream of the diffractometer.'
_olex2_submission_original_sample_id 2024S032_FSt_B1_230_SM_TMB
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O002 O 0.5526(2) 0.4737(2) 0.09001(15) 0.0755(9) Uani 1 1 d . U . . .
O003 O 0.0408(2) 0.6383(2) 0.42691(16) 0.0760(8) Uani 1 1 d . U . . .
O004 O 0.5368(2) 0.6065(2) 0.10665(16) 0.0810(9) Uani 1 1 d . U . . .
O005 O -0.0435(2) 0.5175(2) 0.41203(18) 0.0853(10) Uani 1 1 d . U . . .
C008 C 0.3187(3) 0.4479(3) 0.39517(18) 0.0572(9) Uani 1 1 d . U . . .
C009 C 0.2364(3) 0.4149(3) 0.40759(18) 0.0564(9) Uani 1 1 d . U . . .
C00A C 0.2870(3) 0.3418(3) 0.08731(19) 0.0600(9) Uani 1 1 d . U . . .
C00B C 0.3998(3) 0.5250(3) 0.32296(18) 0.0560(9) Uani 1 1 d . U . . .
C00C C 0.3584(3) 0.4007(3) 0.10966(18) 0.0565(9) Uani 1 1 d . U . . .
C00D C 0.3596(3) 0.5446(3) 0.15379(18) 0.0556(9) Uani 1 1 d . U . . .
C00E C 0.2631(3) 0.5692(3) 0.34925(18) 0.0559(9) Uani 1 1 d . U . . .
C00F C 0.1792(3) 0.5361(3) 0.36326(19) 0.0554(8) Uani 1 1 d . U . . .
C00G C 0.0367(3) 0.4163(3) 0.3167(2) 0.0580(9) Uani 1 1 d . U . . .
C00H C 0.1665(3) 0.4600(3) 0.39046(18) 0.0562(9) Uani 1 1 d . U . . .
C00I C 0.3310(3) 0.4847(3) 0.10694(18) 0.0554(9) Uani 1 1 d . U . . .
C00J C 0.0939(3) 0.3992(3) 0.36696(19) 0.0573(9) Uani 1 1 d . U . . .
C00K C 0.4267(2) 0.4424(3) 0.32644(18) 0.0565(9) Uani 1 1 d . U . . .
C00M C 0.3325(3) 0.5273(3) 0.36626(18) 0.0559(9) Uani 1 1 d . U . . .
C00N C 0.2154(3) 0.3862(3) 0.06982(18) 0.0597(9) Uani 1 1 d . U . . .
C00O C 0.3009(3) 0.5941(2) 0.17919(19) 0.0572(9) Uani 1 1 d . U . . .
C00Q C 0.2431(3) 0.4734(3) 0.08277(18) 0.0588(9) Uani 1 1 d . U . . .
C00R C 0.3958(3) 0.5658(3) 0.26575(19) 0.0550(9) Uani 1 1 d . U . . .
C00S C 0.0285(3) 0.4836(3) 0.2170(2) 0.0596(9) Uani 1 1 d . U . . .
C00T C 0.3990(3) 0.3037(3) 0.1913(2) 0.0603(9) Uani 1 1 d . U . . .
C00U C 0.1184(3) 0.5661(3) 0.3136(2) 0.0567(9) Uani 1 1 d . U . . .
C00V C 0.2160(3) 0.5853(2) 0.15565(19) 0.0577(9) Uani 1 1 d . U . . .
C00W C 0.2587(3) 0.6100(2) 0.2883(2) 0.0567(9) Uani 1 1 d . U . . .
C00X C 0.1496(3) 0.5889(3) 0.1988(2) 0.0597(9) Uani 1 1 d . U . . .
C00Z C 0.4508(3) 0.4031(3) 0.27237(19) 0.0579(9) Uani 1 1 d . U . . .
C010 C 0.0102(3) 0.3553(3) 0.2668(2) 0.0608(9) Uani 1 1 d . U . . .
C011 C 0.4263(3) 0.5341(3) 0.20591(19) 0.0570(9) Uani 1 1 d . U . . .
C012 C 0.0761(3) 0.4037(3) 0.10575(19) 0.0598(9) Uani 1 1 d . U . . .
C013 C 0.1713(3) 0.6037(2) 0.2637(2) 0.0569(9) Uani 1 1 d . U . . .
C014 C 0.3309(3) 0.2452(3) 0.1690(2) 0.0621(9) Uani 1 1 d . U . . .
C015 C 0.1893(3) 0.2292(3) 0.1279(2) 0.0635(9) Uani 1 1 d . U . . .
C016 C 0.2650(3) 0.2763(3) 0.3723(2) 0.0615(9) Uani 1 1 d . U . . .
C017 C 0.1214(3) 0.3175(3) 0.37009(19) 0.0592(9) Uani 1 1 d . U . . .
C018 C 0.0935(3) 0.2570(3) 0.3232(2) 0.0610(9) Uani 1 1 d . U . . .
C019 C 0.3762(3) 0.3954(3) 0.37131(19) 0.0599(9) Uani 1 1 d . U . . .
C01A C 0.4139(3) 0.3820(3) 0.16031(19) 0.0564(9) Uani 1 1 d . U . . .
C01B C 0.3225(3) 0.6066(2) 0.24740(19) 0.0563(9) Uani 1 1 d . U . . .
C01C C 0.1345(3) 0.3514(3) 0.08160(19) 0.0610(9) Uani 1 1 d . U . . .
C01D C 0.2344(3) 0.2141(3) 0.3228(2) 0.0652(10) Uani 1 1 d . U . . .
C01E C 0.0360(3) 0.2760(3) 0.2698(2) 0.0623(9) Uani 1 1 d . U . . .
C01F C 0.0397(3) 0.4997(3) 0.2885(2) 0.0589(9) Uani 1 1 d . U . . .
C01G C 0.1207(3) 0.2729(3) 0.1109(2) 0.0645(10) Uani 1 1 d . U . . .
C01H C 0.4563(3) 0.4442(3) 0.20888(19) 0.0577(9) Uani 1 1 d . U . . .
C01I C 0.1863(3) 0.5232(3) 0.10611(19) 0.0594(9) Uani 1 1 d . U . . .
C01J C 0.0274(3) 0.3570(3) 0.1500(2) 0.0617(9) Uani 1 1 d . U . . .
C01K C 0.5374(3) 0.5280(3) 0.1236(2) 0.0648(10) Uani 1 1 d . U . . .
C01L C 0.1021(3) 0.4873(3) 0.1181(2) 0.0617(9) Uani 1 1 d . U . . .
C01M C 0.4212(3) 0.3167(3) 0.2597(2) 0.0617(9) Uani 1 1 d . U . . .
C01N C 0.3504(3) 0.3111(3) 0.3599(2) 0.0616(9) Uani 1 1 d . U . . .
C01O C 0.0543(3) 0.2749(3) 0.1544(2) 0.0624(9) Uani 1 1 d . U . . .
C01P C 0.3731(3) 0.2703(3) 0.3033(2) 0.0628(9) Uani 1 1 d . U . . .
C01Q C 0.2741(3) 0.2648(3) 0.1155(2) 0.0626(9) Uani 1 1 d . U . . .
C01R C 0.2095(3) 0.3276(3) 0.39577(19) 0.0581(9) Uani 1 1 d . U . . .
C01S C 0.3016(3) 0.2108(3) 0.2800(2) 0.0651(10) Uani 1 1 d . U . . .
C01T C 0.0058(3) 0.3959(3) 0.2059(2) 0.0610(9) Uani 1 1 d . U . . .
C01U C 0.1298(3) 0.1905(3) 0.2294(2) 0.0648(10) Uani 1 1 d . U . . .
C01V C 0.1932(3) 0.1876(3) 0.1890(2) 0.0648(10) Uani 1 1 d . U . . .
C01W C 0.5159(3) 0.5202(3) 0.1935(2) 0.0640(10) Uani 1 1 d D U . . .
C01X C 0.0033(3) 0.5725(3) 0.3924(2) 0.0681(10) Uani 1 1 d . U . . .
C01Y C 0.0585(3) 0.2343(3) 0.2119(2) 0.0654(10) Uani 1 1 d . U . . .
C01Z C 0.1515(3) 0.2042(3) 0.2988(2) 0.0645(10) Uani 1 1 d . U . . .
C020 C 0.2810(3) 0.1985(3) 0.2143(2) 0.0665(10) Uani 1 1 d . U . . .
C021 C 0.0780(3) 0.5287(3) 0.1749(2) 0.0614(9) Uani 1 1 d . U . . .
C022 C 0.6720(3) 0.1789(3) 0.7335(3) 0.0789(12) Uani 1 1 d . U . . .
C023 C 0.7551(3) 0.1940(3) 0.7604(3) 0.0758(12) Uani 1 1 d . U . . .
H023 H 0.799983 0.196732 0.732900 0.091 Uiso 1 1 calc R U . . .
C024 C 0.8967(3) 0.4810(4) 1.0525(2) 0.0765(12) Uani 1 1 d . U . . .
H024 H 0.936319 0.449249 1.035376 0.092 Uiso 1 1 calc R U . . .
C025 C 0.0290(3) 0.5789(3) 0.3239(2) 0.0654(10) Uani 1 1 d . U . . .
C026 C 0.7490(3) 0.4524(4) 0.4590(2) 0.0745(12) Uani 1 1 d . U . . .
H026 H 0.805251 0.476144 0.453096 0.089 Uiso 1 1 calc R U . . .
C027 C 0.7097(3) 0.2029(3) 0.8676(3) 0.0783(12) Uani 1 1 d . U . . .
C028 C 0.6816(3) 0.4961(4) 0.44039(19) 0.0756(11) Uani 1 1 d . U . . .
C029 C 0.7357(3) 0.3758(4) 0.4856(2) 0.0751(12) Uani 1 1 d . U . . .
H029 H 0.783305 0.348179 0.497975 0.090 Uiso 1 1 calc R U . . .
C02A C 0.8172(3) 0.4424(4) 1.0646(2) 0.0809(12) Uani 1 1 d . U . . .
C02B C 0.6448(3) 0.2713(3) 0.5430(3) 0.0768(11) Uani 1 1 d . U . . .
C02C C 0.5844(3) 0.2329(3) 0.6424(3) 0.0782(12) Uani 1 1 d . U . . .
H02E H 0.539101 0.233883 0.669173 0.094 Uiso 1 1 calc R U . . .
C02D C 0.6964(3) 0.5866(4) 0.4326(2) 0.0787(12) Uani 1 1 d . U . . .
C02E C 0.7742(3) 0.2052(3) 0.8257(3) 0.0742(11) Uani 1 1 d . U . . .
H02F H 0.831742 0.214583 0.842433 0.089 Uiso 1 1 calc R U . . .
O02F O -0.0883(9) 0.6372(12) 0.2925(12) 0.156(8) Uani 0.468(12) 1 d D U P A 1
C02G C 0.0192(3) 0.6439(3) 0.4929(2) 0.0743(13) Uani 0.987(5) 1 d . U P B 1
H02A H 0.040755 0.598726 0.518059 0.089 Uiso 0.987(5) 1 calc R U P B 1
H02B H -0.043069 0.638824 0.494356 0.089 Uiso 0.987(5) 1 calc R U P B 1
C02H C 0.5996(3) 0.4522(4) 0.4410(2) 0.0817(13) Uani 1 1 d . U . . .
H02H H 0.552294 0.476689 0.423047 0.098 Uiso 1 1 calc R U . . .
C02I C 0.6994(3) 0.3485(4) 1.0070(3) 0.0841(13) Uani 1 1 d . U . . .
H02I H 0.658844 0.379440 1.023729 0.101 Uiso 1 1 calc R U . . .
C02J C 0.6733(3) 0.2907(3) 0.9587(3) 0.0777(12) Uani 1 1 d . U . . .
H02J H 0.615432 0.283165 0.942522 0.093 Uiso 1 1 calc R U . . .
C02K C 0.8105(3) 0.2467(4) 0.9657(3) 0.0851(13) Uani 1 1 d . U . . .
H02K H 0.846966 0.207469 0.955045 0.102 Uiso 1 1 calc R U . . .
C02L C 0.7848(3) 0.3637(4) 1.0326(2) 0.0798(12) Uani 1 1 d . U . . .
C02N C 0.5866(3) 0.3753(4) 0.4669(2) 0.0785(12) Uani 1 1 d . U . . .
H02N H 0.530653 0.347186 0.465640 0.094 Uiso 1 1 calc R U . . .
C02O C 0.7129(4) 0.1839(3) 0.6186(3) 0.0847(13) Uani 1 1 d . U . . .
H02O H 0.757771 0.151829 0.628981 0.102 Uiso 1 1 calc R U . . .
C02P C 0.5804(3) 0.2707(3) 0.5845(3) 0.0769(12) Uani 1 1 d . U . . .
H02P H 0.532259 0.297542 0.572124 0.092 Uiso 1 1 calc R U . . .
C02Q C -0.0127(3) 0.6454(3) 0.2890(3) 0.0807(13) Uani 1 1 d D U . . .
C02R C 0.8385(3) 0.3059(4) 1.0130(3) 0.0830(13) Uani 1 1 d . U . . .
H02R H 0.894438 0.308233 1.032791 0.100 Uiso 1 1 calc R U . . .
C02S C 0.6370(3) 0.6367(4) 0.4529(2) 0.0793(13) Uani 1 1 d . U . . .
H02S H 0.580812 0.612570 0.458490 0.095 Uiso 1 1 calc R U . . .
C02U C 0.6544(4) 0.1926(3) 0.6631(3) 0.0832(12) Uani 1 1 d . U . . .
C02V C 0.6589(3) 0.7185(4) 0.4646(3) 0.0829(13) Uani 1 1 d . U . . .
H02V H 0.617534 0.750636 0.478373 0.099 Uiso 1 1 calc R U . . .
C02W C 0.6544(3) 0.3368(3) 0.4953(2) 0.0753(11) Uani 1 1 d . U . . .
C02X C 0.5554(4) 0.6244(4) 0.0413(2) 0.0804(13) Uani 1 1 d . U . . .
H02C H 0.509881 0.596097 0.010738 0.096 Uiso 1 1 calc R U . . .
H02D H 0.609521 0.604451 0.032217 0.096 Uiso 1 1 calc R U . . .
C02Y C 0.7654(4) 0.4904(5) 1.0975(2) 0.0887(14) Uani 1 1 d . U . . .
H02Y H 0.713704 0.464531 1.111717 0.106 Uiso 1 1 calc R U . . .
C02Z C 0.7077(4) 0.2205(3) 0.5603(3) 0.0843(13) Uani 1 1 d . U . . .
H02Z H 0.747739 0.211301 0.530440 0.101 Uiso 1 1 calc R U . . .
C031 C 0.8072(4) 0.7460(4) 1.0645(3) 0.0930(15) Uani 1 1 d . U . . .
H031 H 0.752132 0.720547 1.072050 0.112 Uiso 1 1 calc R U . . .
C032 C 0.9192(3) 0.5649(4) 1.0649(2) 0.0801(13) Uani 1 1 d . U . . .
H032 H 0.974049 0.589563 1.056121 0.096 Uiso 1 1 calc R U . . .
C033 C 0.8777(4) 0.7054(4) 1.0823(3) 0.0911(14) Uani 1 1 d . U . . .
C034 C 0.7298(3) 0.2423(3) 0.9327(3) 0.0803(12) Uani 1 1 d . U . . .
C035 C 0.8629(3) 0.6148(4) 1.0903(2) 0.0844(13) Uani 1 1 d . U . . .
C036 C 0.9688(4) 0.9290(4) 0.9337(4) 0.1013(16) Uani 1 1 d . U . . .
H036 H 1.017945 0.903381 0.945396 0.122 Uiso 1 1 calc R U . . .
C037 C 0.8964(4) 0.8623(4) 1.0239(3) 0.1004(15) Uani 1 1 d . U . . .
C038 C 0.7737(4) 0.6270(5) 0.4178(2) 0.0889(14) Uani 1 1 d . U . . .
H038 H 0.812743 0.595820 0.399296 0.107 Uiso 1 1 calc R U . . .
C039 C 0.7711(4) 0.8368(4) 0.4903(3) 0.0910(14) Uani 1 1 d . U . . .
C03A C 0.6095(4) 0.1659(4) 0.7754(4) 0.0960(16) Uani 1 1 d . U . . .
H03A H 0.552789 0.148550 0.758771 0.115 Uiso 1 1 calc R U . . .
C03B C 0.7959(4) 0.7105(4) 0.4288(3) 0.0891(14) Uani 1 1 d . U . . .
H03B H 0.849058 0.736114 0.417152 0.107 Uiso 1 1 calc R U . . .
C03C C 0.7881(4) 0.5735(5) 1.1093(2) 0.0929(15) Uani 1 1 d . U . . .
H03C H 0.751315 0.603799 1.131167 0.112 Uiso 1 1 calc R U . . .
C03D C 0.0609(4) 0.7978(4) 0.4855(3) 0.0840(14) Uani 0.987(5) 1 d . U P B 1
H03D H 0.041566 0.794148 0.441130 0.101 Uiso 0.987(5) 1 calc R U P B 1
C03E C 0.0586(3) 0.7256(3) 0.5204(3) 0.0760(12) Uani 0.987(5) 1 d . U P B 1
C03F C 0.7408(4) 0.7579(4) 0.4570(3) 0.0873(13) Uani 1 1 d . U . . .
C03G C 0.8166(4) 0.8228(4) 1.0361(3) 0.0951(15) Uani 1 1 d . U . . .
H03G H 0.767749 0.849049 1.024607 0.114 Uiso 1 1 calc R U . . .
C03H C 0.6275(4) 0.1778(4) 0.8418(3) 0.0928(15) Uani 1 1 d . U . . .
H03H H 0.583076 0.168604 0.869534 0.111 Uiso 1 1 calc R U . . .
C03I C 0.5614(3) 0.7163(4) 0.0339(3) 0.0864(13) Uani 1 1 d . U . . .
C03J C 0.7747(4) 0.9971(3) 0.6959(4) 0.0993(16) Uani 1 1 d . U . . .
H03J H 0.717264 0.987433 0.678887 0.119 Uiso 1 1 calc R U . . .
C03K C 0.8203(4) 0.9598(4) 0.5885(4) 0.1028(16) Uani 1 1 d . U . . .
C03L C 0.9572(4) 0.7517(5) 1.0778(3) 0.1039(17) Uani 1 1 d . U . . .
H03L H 1.006700 0.729249 1.093829 0.125 Uiso 1 1 calc R U . . .
C03M C 0.9655(4) 0.8265(5) 1.0516(4) 0.1067(18) Uani 1 1 d . U . . .
H03M H 1.020539 0.856446 1.051850 0.128 Uiso 1 1 calc R U . . .
C03N C 0.8396(4) 0.9989(4) 0.6529(4) 0.1067(16) Uani 1 1 d . U . . .
O03O O 0.0141(11) 0.6749(10) 0.2353(7) 0.114(5) Uani 0.468(12) 1 d D U P A 1
C03P C 0.8783(4) 0.9104(4) 0.5660(4) 0.1023(17) Uani 1 1 d . U . . .
H03P H 0.935381 0.918296 0.584048 0.123 Uiso 1 1 calc R U . . .
C03Q C 0.9032(4) 0.9258(4) 0.9759(4) 0.1017(15) Uani 1 1 d . U . . .
C03R C 0.9626(4) 0.9680(4) 0.8770(4) 0.1056(17) Uani 1 1 d . U . . .
H03R H 1.008418 0.969482 0.850364 0.127 Uiso 1 1 calc R U . . .
C03S C 0.7184(4) 0.8968(4) 0.5081(4) 0.0993(16) Uani 1 1 d . U . . .
H03S H 0.664282 0.896049 0.485337 0.119 Uiso 1 1 calc R U . . .
C03T C 0.8316(5) 1.0129(4) 0.9009(4) 0.1141(19) Uani 1 1 d . U . . .
H03T H 0.786712 1.045167 0.891195 0.137 Uiso 1 1 calc R U . . .
C03U C 0.8553(4) 0.8525(4) 0.5198(4) 0.0984(16) Uani 1 1 d . U . . .
H03U H 0.896707 0.820466 0.505987 0.118 Uiso 1 1 calc R U . . .
C03V C 0.8923(4) 1.0062(3) 0.8558(4) 0.1084(16) Uani 1 1 d . U . . .
C03W C 0.7412(4) 0.9545(4) 0.5554(4) 0.1023(17) Uani 1 1 d . U . . .
H03W H 0.702750 0.991819 0.565993 0.123 Uiso 1 1 calc R U . . .
C03Y C 0.8737(5) 1.0218(3) 0.7874(4) 0.1080(16) Uani 1 1 d . U . . .
C03Z C 0.8367(4) 0.9734(4) 0.9588(4) 0.1063(18) Uani 1 1 d . U . . .
H03Z H 0.794538 0.978232 0.987919 0.128 Uiso 1 1 calc R U . . .
C041 C 0.5921(4) 0.7709(4) 0.0835(4) 0.0981(16) Uani 1 1 d . U . . .
H041 H 0.605837 0.750206 0.124801 0.118 Uiso 1 1 calc R U . . .
C042 C 0.0896(5) 0.8725(4) 0.5124(3) 0.1028(18) Uani 0.987(5) 1 d . U P B 1
H042 H 0.091289 0.920168 0.486589 0.123 Uiso 0.987(5) 1 calc R U P B 1
C043 C 0.0908(4) 0.7312(4) 0.5843(3) 0.0906(16) Uani 0.987(5) 1 d . U P B 1
H043 H 0.093127 0.682850 0.608932 0.109 Uiso 0.987(5) 1 calc R U P B 1
C044 C 0.9399(5) 1.0344(4) 0.7458(5) 0.124(2) Uani 1 1 d . U . . .
H044 H 0.996605 1.050267 0.762926 0.149 Uiso 1 1 calc R U . . .
C045 C 0.9215(5) 1.0235(4) 0.6800(5) 0.122(2) Uani 1 1 d . U . . .
H045 H 0.966173 1.033117 0.652510 0.146 Uiso 1 1 calc R U . . .
C046 C 0.5406(5) 0.7467(5) -0.0262(3) 0.113(2) Uani 1 1 d . U . . .
H046 H 0.518417 0.709468 -0.060656 0.135 Uiso 1 1 calc R U . . .
C047 C 0.7918(4) 1.0085(3) 0.7598(4) 0.1049(17) Uani 1 1 d . U . . .
H047 H 0.746275 1.007390 0.786644 0.126 Uiso 1 1 calc R U . . .
C048 C 0.5520(6) 0.8306(6) -0.0361(4) 0.130(2) Uani 1 1 d . U . . .
H048 H 0.536684 0.850572 -0.077374 0.156 Uiso 1 1 calc R U . . .
C049 C 0.5863(5) 0.8882(5) 0.0141(5) 0.126(2) Uani 1 1 d . U . . .
C04A C 0.1169(5) 0.8813(5) 0.5772(4) 0.112(2) Uani 0.987(5) 1 d . U P B 1
C04B C 0.1196(5) 0.8089(5) 0.6115(3) 0.114(2) Uani 0.987(5) 1 d . U P B 1
H04B H 0.141929 0.812854 0.655189 0.136 Uiso 0.987(5) 1 calc R U P B 1
C04C C 0.6034(5) 0.8565(5) 0.0744(5) 0.121(2) Uani 1 1 d . U . . .
H04C H 0.623074 0.893101 0.109851 0.145 Uiso 1 1 calc R U . . .
C04F C 0.6037(6) 0.9758(6) 0.0028(6) 0.160(4) Uani 1 1 d . U . . .
C04I C 0.6223(7) 1.0479(7) -0.0027(8) 0.224(7) Uani 1 1 d . U . . .
H04I H 0.637250 1.105754 -0.007020 0.268 Uiso 1 1 calc R U . . .
C04K C 0.1404(6) 0.9619(5) 0.6057(5) 0.141(3) Uani 0.987(5) 1 d . U P B 1
C04N C 0.1569(9) 1.0315(7) 0.6310(6) 0.207(6) Uani 0.987(5) 1 d . U P B 1
H04N H 0.169587 1.085221 0.650462 0.248 Uiso 0.987(5) 1 calc R U P B 1
C6 C -0.0112(8) 0.7624(7) 0.2394(7) 0.097(4) Uani 0.468(12) 1 d D U P A 1
H6A H 0.028142 0.800420 0.216759 0.145 Uiso 0.468(12) 1 calc R U P A 1
H6B H -0.009081 0.780481 0.284609 0.145 Uiso 0.468(12) 1 calc R U P A 1
H6C H -0.068856 0.762421 0.219364 0.145 Uiso 0.468(12) 1 calc R U P A 1
C6A C -0.1058(12) 0.7457(10) 0.2741(8) 0.146(7) Uani 0.532(12) 1 d D U P A 2
H6AA H -0.102732 0.738808 0.227607 0.220 Uiso 0.532(12) 1 calc R U P A 2
H6AB H -0.069800 0.796365 0.289693 0.220 Uiso 0.532(12) 1 calc R U P A 2
H6AC H -0.164558 0.749874 0.283083 0.220 Uiso 0.532(12) 1 calc R U P A 2
O03P O -0.0755(9) 0.6715(9) 0.3081(5) 0.101(4) Uani 0.532(12) 1 d D U P A 2
O02G O 0.0328(7) 0.6999(7) 0.2677(8) 0.110(4) Uani 0.532(12) 1 d D U P A 2
C1 C 0.5833(10) 0.5640(19) 0.2419(6) 0.084(6) Uani 0.433(9) 1 d D U P C 1
O2 O 0.5879(8) 0.5494(9) 0.2981(5) 0.074(3) Uani 0.433(9) 1 d D U P C 1
O3 O 0.6381(7) 0.6149(10) 0.2142(4) 0.134(6) Uani 0.433(9) 1 d D U P C 1
C4 C 0.7085(15) 0.655(2) 0.2608(9) 0.207(14) Uani 0.433(9) 1 d D U P C 1
O2A O 0.5803(11) 0.5684(14) 0.2961(5) 0.162(7) Uani 0.567(9) 1 d D U P C 2
C1A C 0.5901(7) 0.5426(13) 0.2439(5) 0.071(4) Uani 0.567(9) 1 d D U P C 2
O3A O 0.6620(3) 0.5290(5) 0.2228(3) 0.085(2) Uani 0.567(9) 1 d D U P C 2
C4A C 0.7390(6) 0.5471(9) 0.2675(4) 0.099(4) Uani 0.567(9) 1 d D U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C01X O003 C02G 116.2(4) . . ?
C01K O004 C02X 116.0(4) . . ?
C009 C008 C00M 119.6(4) . . ?
C009 C008 C019 120.6(4) . . ?
C00M C008 C019 108.9(4) . . ?
C008 C009 C00H 119.9(4) . . ?
C008 C009 C01R 119.3(4) . . ?
C00H C009 C01R 108.9(4) . . ?
C00C C00A C00N 108.7(4) . . ?
C01Q C00A C00C 120.2(4) . . ?
C01Q C00A C00N 120.0(4) . . ?
C00K C00B C00M 107.2(4) . . ?
C00R C00B C00K 121.1(4) . . ?
C00R C00B C00M 119.9(4) . . ?
C00A C00C C00I 107.9(4) . . ?
C01A C00C C00A 120.3(4) . . ?
C01A C00C C00I 119.5(4) . . ?
C00I C00D C00O 119.4(4) . . ?
C00I C00D C011 123.4(4) . . ?
C00O C00D C011 108.1(3) . . ?
C00F C00E C00W 109.1(4) . . ?
C00M C00E C00F 121.0(4) . . ?
C00M C00E C00W 119.2(4) . . ?
C00E C00F C00U 107.7(3) . . ?
C00H C00F C00E 119.3(4) . . ?
C00H C00F C00U 123.6(4) . . ?
C00J C00G C010 119.6(4) . . ?
C00J C00G C01F 121.8(4) . . ?
C010 C00G C01F 108.8(4) . . ?
C009 C00H C00J 107.5(4) . . ?
C00F C00H C009 120.8(4) . . ?
C00F C00H C00J 120.5(4) . . ?
C00D C00I C00C 121.3(4) . . ?
C00D C00I C00Q 120.1(4) . . ?
C00Q C00I C00C 106.4(4) . . ?
C00G C00J C00H 121.8(4) . . ?
C00G C00J C017 119.2(4) . . ?
C017 C00J C00H 107.8(4) . . ?
C00Z C00K C00B 121.2(4) . . ?
C00Z C00K C019 120.0(4) . . ?
C019 C00K C00B 107.9(4) . . ?
C008 C00M C00B 108.0(4) . . ?
C00E C00M C008 119.2(4) . . ?
C00E C00M C00B 120.3(4) . . ?
C00Q C00N C00A 107.3(4) . . ?
C01C C00N C00A 119.4(4) . . ?
C01C C00N C00Q 121.1(4) . . ?
C00D C00O C01B 108.4(4) . . ?
C00V C00O C00D 121.3(4) . . ?
C00V C00O C01B 119.3(4) . . ?
C00I C00Q C00N 109.7(4) . . ?
C01I C00Q C00I 120.5(4) . . ?
C01I C00Q C00N 119.1(4) . . ?
C00B C00R C011 123.1(4) . . ?
C00B C00R C01B 119.5(4) . . ?
C01B C00R C011 107.4(3) . . ?
C01T C00S C01F 107.8(4) . . ?
C021 C00S C01F 122.3(4) . . ?
C021 C00S C01T 119.7(4) . . ?
C014 C00T C01A 120.5(4) . . ?
C014 C00T C01M 120.2(4) . . ?
C01A C00T C01M 108.6(4) . . ?
C00F C00U C01F 115.4(3) . . ?
C00F C00U C025 124.8(4) . . ?
C013 C00U C00F 105.4(3) . . ?
C013 C00U C01F 116.2(3) . . ?
C013 C00U C025 127.3(4) . . ?
C025 C00U C01F 58.2(3) . . ?
C00O C00V C00X 120.8(4) . . ?
C00O C00V C01I 119.1(4) . . ?
C01I C00V C00X 108.2(4) . . ?
C013 C00W C00E 108.5(4) . . ?
C01B C00W C00E 120.0(4) . . ?
C01B C00W C013 121.0(4) . . ?
C00V C00X C021 107.6(4) . . ?
C013 C00X C00V 119.3(4) . . ?
C013 C00X C021 122.1(4) . . ?
C00K C00Z C01H 122.5(4) . . ?
C00K C00Z C01M 119.3(4) . . ?
C01M C00Z C01H 107.7(4) . . ?
C00G C010 C01T 108.7(4) . . ?
C01E C010 C00G 121.2(4) . . ?
C01E C010 C01T 119.4(4) . . ?
C00D C011 C01H 115.2(3) . . ?
C00D C011 C01W 123.4(3) . . ?
C00R C011 C00D 105.9(3) . . ?
C00R C011 C01H 116.2(3) . . ?
C00R C011 C01W 128.0(4) . . ?
C01W C011 C01H 58.5(3) . . ?
C01J C012 C01C 107.7(4) . . ?
C01L C012 C01C 119.8(4) . . ?
C01L C012 C01J 119.9(4) . . ?
C00W C013 C00U 108.2(3) . . ?
C00X C013 C00U 122.2(4) . . ?
C00X C013 C00W 120.0(4) . . ?
C00T C014 C01Q 119.3(4) . . ?
C00T C014 C020 120.2(4) . . ?
C01Q C014 C020 108.1(4) . . ?
C01G C015 C01Q 119.3(4) . . ?
C01G C015 C01V 119.6(4) . . ?
C01Q C015 C01V 108.8(4) . . ?
C01D C016 C01N 108.4(4) . . ?
C01R C016 C01D 119.9(4) . . ?
C01R C016 C01N 119.8(4) . . ?
C00J C017 C01R 107.6(4) . . ?
C018 C017 C00J 121.4(4) . . ?
C018 C017 C01R 119.6(4) . . ?
C017 C018 C01E 119.2(4) . . ?
C017 C018 C01Z 120.7(4) . . ?
C01E C018 C01Z 108.0(4) . . ?
C008 C019 C00K 108.0(4) . . ?
C01N C019 C008 120.2(4) . . ?
C01N C019 C00K 120.3(4) . . ?
C00C C01A C00T 119.7(4) . . ?
C00C C01A C01H 123.5(4) . . ?
C00T C01A C01H 108.2(4) . . ?
C00O C01B C00R 109.2(3) . . ?
C00W C01B C00O 119.5(4) . . ?
C00W C01B C00R 121.0(4) . . ?
C00N C01C C012 119.3(4) . . ?
C00N C01C C01G 121.0(4) . . ?
C01G C01C C012 108.1(4) . . ?
C016 C01D C01S 107.1(4) . . ?
C01Z C01D C016 120.8(4) . . ?
C01Z C01D C01S 120.5(4) . . ?
C010 C01E C018 119.2(4) . . ?
C010 C01E C01Y 120.8(4) . . ?
C018 C01E C01Y 107.9(4) . . ?
C00G C01F C00S 104.9(4) . . ?
C00G C01F C00U 116.4(3) . . ?
C00G C01F C025 125.8(4) . . ?
C00S C01F C00U 115.7(4) . . ?
C00S C01F C025 126.9(4) . . ?
C025 C01F C00U 57.5(3) . . ?
C015 C01G C01C 120.2(4) . . ?
C015 C01G C01O 119.2(4) . . ?
C01C C01G C01O 108.8(4) . . ?
C00Z C01H C011 115.5(3) . . ?
C00Z C01H C01W 127.3(4) . . ?
C01A C01H C00Z 105.5(4) . . ?
C01A C01H C011 116.4(3) . . ?
C01A C01H C01W 124.5(4) . . ?
C01W C01H C011 58.2(3) . . ?
C00Q C01I C00V 119.4(4) . . ?
C00Q C01I C01L 119.9(4) . . ?
C01L C01I C00V 108.6(4) . . ?
C012 C01J C01O 109.0(4) . . ?
C01T C01J C012 119.8(4) . . ?
C01T C01J C01O 119.0(4) . . ?
O002 C01K O004 125.3(4) . . ?
O002 C01K C01W 125.7(5) . . ?
O004 C01K C01W 109.0(4) . . ?
C012 C01L C01I 120.8(4) . . ?
C012 C01L C021 120.7(4) . . ?
C01I C01L C021 107.9(4) . . ?
C00Z C01M C00T 108.8(4) . . ?
C01P C01M C00T 119.2(4) . . ?
C01P C01M C00Z 121.1(4) . . ?
C019 C01N C016 119.7(4) . . ?
C019 C01N C01P 120.2(4) . . ?
C01P C01N C016 108.1(4) . . ?
C01G C01O C01J 106.4(4) . . ?
C01Y C01O C01G 120.5(4) . . ?
C01Y C01O C01J 121.6(4) . . ?
C01M C01P C01N 119.0(4) . . ?
C01M C01P C01S 120.3(4) . . ?
C01N C01P C01S 107.9(4) . . ?
C00A C01Q C014 119.9(4) . . ?
C00A C01Q C015 120.1(4) . . ?
C014 C01Q C015 107.4(4) . . ?
C009 C01R C017 108.2(4) . . ?
C016 C01R C009 120.4(4) . . ?
C016 C01R C017 119.4(4) . . ?
C01P C01S C01D 108.6(4) . . ?
C020 C01S C01D 119.4(4) . . ?
C020 C01S C01P 120.1(4) . . ?
C00S C01T C010 108.9(4) . . ?
C01J C01T C00S 120.5(4) . . ?
C01J C01T C010 120.6(4) . . ?
C01V C01U C01Y 120.6(4) . . ?
C01V C01U C01Z 119.6(4) . . ?
C01Y C01U C01Z 107.6(4) . . ?
C01U C01V C015 120.1(4) . . ?
C01U C01V C020 120.3(4) . . ?
C020 C01V C015 107.0(4) . . ?
C011 C01W C01H 63.3(3) . . ?
C011 C01W C01K 115.4(4) . . ?
C011 C01W C1 114.0(10) . . ?
C011 C01W C1A 121.7(6) . . ?
C01H C01W C01K 116.5(4) . . ?
C01H C01W C1A 114.1(7) . . ?
C1 C01W C01H 123.4(8) . . ?
C1 C01W C01K 114.1(6) . . ?
C1A C01W C01K 115.5(5) . . ?
O003 C01X C025 109.2(4) . . ?
O005 C01X O003 125.4(5) . . ?
O005 C01X C025 125.4(5) . . ?
C01O C01Y C01E 118.6(4) . . ?
C01O C01Y C01U 119.9(4) . . ?
C01U C01Y C01E 108.4(4) . . ?
C018 C01Z C01U 108.2(4) . . ?
C01D C01Z C018 119.6(4) . . ?
C01D C01Z C01U 120.0(4) . . ?
C01S C020 C014 120.0(4) . . ?
C01S C020 C01V 120.2(4) . . ?
C01V C020 C014 108.6(4) . . ?
C00S C021 C00X 120.9(4) . . ?
C00S C021 C01L 119.3(4) . . ?
C01L C021 C00X 107.7(4) . . ?
C023 C022 C02U 118.7(5) . . ?
C03A C022 C023 117.0(6) . . ?
C03A C022 C02U 123.3(5) . . ?
C022 C023 H023 119.0 . . ?
C02E C023 C022 121.9(5) . . ?
C02E C023 H023 119.0 . . ?
C02A C024 H024 119.5 . . ?
C032 C024 H024 119.5 . . ?
C032 C024 C02A 121.0(5) . . ?
C00U C025 C01F 64.3(3) . . ?
C00U C025 C01X 116.8(4) . . ?
C00U C025 C02Q 120.7(4) . . ?
C01F C025 C01X 117.8(4) . . ?
C02Q C025 C01F 119.8(4) . . ?
C02Q C025 C01X 110.7(4) . . ?
C028 C026 H026 119.4 . . ?
C029 C026 H026 119.4 . . ?
C029 C026 C028 121.2(5) . . ?
C02E C027 C034 118.6(5) . . ?
C03H C027 C02E 117.2(6) . . ?
C03H C027 C034 123.1(5) . . ?
C026 C028 C02D 120.1(5) . . ?
C026 C028 C02H 116.3(5) . . ?
C02H C028 C02D 122.6(5) . . ?
C026 C029 H029 118.8 . . ?
C026 C029 C02W 122.5(5) . . ?
C02W C029 H029 118.8 . . ?
C024 C02A C02L 119.5(5) . . ?
C024 C02A C02Y 116.6(6) . . ?
C02Y C02A C02L 122.6(6) . . ?
C02P C02B C02W 119.1(5) . . ?
C02P C02B C02Z 115.4(5) . . ?
C02Z C02B C02W 123.7(5) . . ?
C02P C02C H02E 119.4 . . ?
C02P C02C C02U 121.3(5) . . ?
C02U C02C H02E 119.4 . . ?
C02S C02D C028 119.6(5) . . ?
C038 C02D C028 122.6(5) . . ?
C038 C02D C02S 116.7(6) . . ?
C023 C02E C027 120.7(5) . . ?
C023 C02E H02F 119.7 . . ?
C027 C02E H02F 119.7 . . ?
O003 C02G H02A 110.1 . . ?
O003 C02G H02B 110.1 . . ?
O003 C02G C03E 107.8(4) . . ?
H02A C02G H02B 108.5 . . ?
C03E C02G H02A 110.1 . . ?
C03E C02G H02B 110.1 . . ?
C028 C02H H02H 119.2 . . ?
C02N C02H C028 121.6(5) . . ?
C02N C02H H02H 119.2 . . ?
C02J C02I H02I 119.0 . . ?
C02J C02I C02L 122.1(5) . . ?
C02L C02I H02I 119.0 . . ?
C02I C02J H02J 119.2 . . ?
C02I C02J C034 121.6(5) . . ?
C034 C02J H02J 119.2 . . ?
C02R C02K H02K 118.9 . . ?
C02R C02K C034 122.2(5) . . ?
C034 C02K H02K 118.9 . . ?
C02I C02L C02A 120.4(5) . . ?
C02I C02L C02R 115.5(6) . . ?
C02R C02L C02A 122.8(5) . . ?
C02H C02N H02N 119.3 . . ?
C02H C02N C02W 121.5(5) . . ?
C02W C02N H02N 119.3 . . ?
C02U C02O H02O 119.3 . . ?
C02Z C02O H02O 119.3 . . ?
C02Z C02O C02U 121.4(5) . . ?
C02B C02P H02P 119.0 . . ?
C02C C02P C02B 122.1(5) . . ?
C02C C02P H02P 119.0 . . ?
O02F C02Q C025 112.2(9) . . ?
O02F C02Q O03O 116.2(14) . . ?
O03O C02Q C025 121.3(7) . . ?
O03P C02Q C025 121.5(7) . . ?
O02G C02Q C025 116.9(7) . . ?
O02G C02Q O03P 110.7(10) . . ?
C02K C02R C02L 120.9(5) . . ?
C02K C02R H02R 119.5 . . ?
C02L C02R H02R 119.5 . . ?
C02D C02S H02S 119.6 . . ?
C02V C02S C02D 120.7(5) . . ?
C02V C02S H02S 119.6 . . ?
C02C C02U C022 119.2(5) . . ?
C02O C02U C022 122.8(5) . . ?
C02O C02U C02C 116.6(6) . . ?
C02S C02V H02V 118.8 . . ?
C02S C02V C03F 122.4(6) . . ?
C03F C02V H02V 118.8 . . ?
C029 C02W C02B 119.3(4) . . ?
C029 C02W C02N 115.5(5) . . ?
C02N C02W C02B 124.0(5) . . ?
O004 C02X H02C 110.1 . . ?
O004 C02X H02D 110.1 . . ?
O004 C02X C03I 107.9(4) . . ?
H02C C02X H02D 108.4 . . ?
C03I C02X H02C 110.1 . . ?
C03I C02X H02D 110.1 . . ?
C02A C02Y H02Y 119.3 . . ?
C03C C02Y C02A 121.3(6) . . ?
C03C C02Y H02Y 119.3 . . ?
C02B C02Z H02Z 118.9 . . ?
C02O C02Z C02B 122.1(6) . . ?
C02O C02Z H02Z 118.9 . . ?
C033 C031 H031 119.5 . . ?
C03G C031 H031 119.5 . . ?
C03G C031 C033 121.0(6) . . ?
C024 C032 H032 119.1 . . ?
C024 C032 C035 121.8(5) . . ?
C035 C032 H032 119.1 . . ?
C031 C033 C035 117.5(6) . . ?
C031 C033 C03L 115.9(7) . . ?
C03L C033 C035 125.2(5) . . ?
C02J C034 C027 120.3(5) . . ?
C02J C034 C02K 116.0(6) . . ?
C02K C034 C027 122.7(5) . . ?
C032 C035 C033 118.8(5) . . ?
C03C C035 C032 116.1(6) . . ?
C03C C035 C033 123.8(5) . . ?
C03Q C036 H036 119.4 . . ?
C03R C036 H036 119.4 . . ?
C03R C036 C03Q 121.1(6) . . ?
C03G C037 C03M 115.5(7) . . ?
C03G C037 C03Q 119.6(6) . . ?
C03M C037 C03Q 123.8(7) . . ?
C02D C038 H038 118.8 . . ?
C03B C038 C02D 122.3(5) . . ?
C03B C038 H038 118.8 . . ?
C03S C039 C03F 124.9(6) . . ?
C03U C039 C03F 120.9(5) . . ?
C03U C039 C03S 113.0(7) . . ?
C022 C03A H03A 119.3 . . ?
C022 C03A C03H 121.4(6) . . ?
C03H C03A H03A 119.3 . . ?
C038 C03B H03B 119.8 . . ?
C038 C03B C03F 120.4(6) . . ?
C03F C03B H03B 119.8 . . ?
C02Y C03C C035 122.2(6) . . ?
C02Y C03C H03C 118.9 . . ?
C035 C03C H03C 118.9 . . ?
C03E C03D H03D 118.9 . . ?
C042 C03D H03D 118.9 . . ?
C042 C03D C03E 122.1(6) . . ?
C03D C03E C02G 122.5(5) . . ?
C043 C03E C02G 119.0(5) . . ?
C043 C03E C03D 118.4(6) . . ?
C02V C03F C039 120.3(6) . . ?
C03B C03F C02V 116.5(6) . . ?
C03B C03F C039 121.7(6) . . ?
C031 C03G C037 121.4(6) . . ?
C031 C03G H03G 119.3 . . ?
C037 C03G H03G 119.3 . . ?
C027 C03H C03A 120.8(6) . . ?
C027 C03H H03H 119.6 . . ?
C03A C03H H03H 119.6 . . ?
C041 C03I C02X 122.1(5) . . ?
C041 C03I C046 119.2(7) . . ?
C046 C03I C02X 118.6(6) . . ?
C03N C03J H03J 118.9 . . ?
C047 C03J H03J 118.9 . . ?
C047 C03J C03N 122.2(7) . . ?
C03P C03K C03N 117.9(7) . . ?
C03W C03K C03N 123.1(7) . . ?
C03W C03K C03P 117.5(8) . . ?
C033 C03L H03L 118.9 . . ?
C03M C03L C033 122.1(6) . . ?
C03M C03L H03L 118.9 . . ?
C037 C03M H03M 118.7 . . ?
C03L C03M C037 122.6(7) . . ?
C03L C03M H03M 118.7 . . ?
C03J C03N C03K 119.4(6) . . ?
C045 C03N C03J 115.7(8) . . ?
C045 C03N C03K 123.6(8) . . ?
C02Q O03O C6 100.2(10) . . ?
C03K C03P H03P 119.3 . . ?
C03U C03P C03K 121.5(7) . . ?
C03U C03P H03P 119.3 . . ?
C036 C03Q C037 119.8(6) . . ?
C036 C03Q C03Z 116.1(8) . . ?
C03Z C03Q C037 122.5(7) . . ?
C036 C03R H03R 118.5 . . ?
C036 C03R C03V 123.1(8) . . ?
C03V C03R H03R 118.5 . . ?
C039 C03S H03S 118.2 . . ?
C03W C03S C039 123.5(7) . . ?
C03W C03S H03S 118.2 . . ?
C03V C03T H03T 119.5 . . ?
C03Z C03T H03T 119.5 . . ?
C03Z C03T C03V 121.0(7) . . ?
C039 C03U H03U 118.6 . . ?
C03P C03U C039 122.8(7) . . ?
C03P C03U H03U 118.6 . . ?
C03R C03V C03T 116.1(8) . . ?
C03R C03V C03Y 121.2(7) . . ?
C03T C03V C03Y 121.4(7) . . ?
C03K C03W H03W 119.8 . . ?
C03S C03W C03K 120.4(7) . . ?
C03S C03W H03W 119.8 . . ?
C044 C03Y C03V 120.6(7) . . ?
C047 C03Y C03V 120.4(8) . . ?
C047 C03Y C044 117.8(9) . . ?
C03Q C03Z H03Z 119.2 . . ?
C03T C03Z C03Q 121.6(7) . . ?
C03T C03Z H03Z 119.2 . . ?
C03I C041 H041 119.3 . . ?
C03I C041 C04C 121.4(7) . . ?
C04C C041 H041 119.3 . . ?
C03D C042 H042 119.5 . . ?
C03D C042 C04A 121.1(7) . . ?
C04A C042 H042 119.5 . . ?
C03E C043 H043 120.7 . . ?
C04B C043 C03E 118.7(6) . . ?
C04B C043 H043 120.7 . . ?
C03Y C044 H044 120.2 . . ?
C045 C044 C03Y 119.7(8) . . ?
C045 C044 H044 120.2 . . ?
C03N C045 H045 119.0 . . ?
C044 C045 C03N 122.1(8) . . ?
C044 C045 H045 119.0 . . ?
C03I C046 H046 119.9 . . ?
C048 C046 C03I 120.3(8) . . ?
C048 C046 H046 119.9 . . ?
C03J C047 C03Y 121.6(8) . . ?
C03J C047 H047 119.2 . . ?
C03Y C047 H047 119.2 . . ?
C046 C048 H048 119.3 . . ?
C046 C048 C049 121.5(7) . . ?
C049 C048 H048 119.3 . . ?
C048 C049 C04F 121.6(9) . . ?
C04C C049 C048 117.1(8) . . ?
C04C C049 C04F 121.3(10) . . ?
C042 C04A C04B 117.0(7) . . ?
C042 C04A C04K 119.9(8) . . ?
C04B C04A C04K 123.1(8) . . ?
C043 C04B C04A 122.5(7) . . ?
C043 C04B H04B 118.8 . . ?
C04A C04B H04B 118.8 . . ?
C041 C04C H04C 119.7 . . ?
C049 C04C C041 120.5(9) . . ?
C049 C04C H04C 119.7 . . ?
C04I C04F C049 175.1(15) . . ?
C04F C04I H04I 180.0 . . ?
C04N C04K C04A 177.0(11) . . ?
C04K C04N H04N 180.0 . . ?
O03O C6 H6A 109.5 . . ?
O03O C6 H6B 109.5 . . ?
O03O C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
O03P C6A H6AA 109.5 . . ?
O03P C6A H6AB 109.5 . . ?
O03P C6A H6AC 109.5 . . ?
C02Q O03P C6A 117.0(11) . . ?
O2 C1 C01W 123.5(14) . . ?
O2 C1 O3 124.5(11) . . ?
O3 C1 C01W 111.8(10) . . ?
C1 O3 C4 112.5(11) . . ?
O2A C1A C01W 121.9(13) . . ?
O2A C1A O3A 126.1(12) . . ?
O3A C1A C01W 112.0(8) . . ?
C1A O3A C4A 117.5(7) . . ?
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
O002 C01K 1.180(5) . ?
O003 C01X 1.331(6) . ?
O003 C02G 1.449(6) . ?
O004 C01K 1.332(6) . ?
O004 C02X 1.444(6) . ?
O005 C01X 1.192(6) . ?
C008 C009 1.402(6) . ?
C008 C00M 1.435(6) . ?
C008 C019 1.438(6) . ?
C009 C00H 1.434(6) . ?
C009 C01R 1.443(6) . ?
C00A C00C 1.438(6) . ?
C00A C00N 1.452(6) . ?
C00A C01Q 1.391(6) . ?
C00B C00K 1.460(6) . ?
C00B C00M 1.461(6) . ?
C00B C00R 1.376(6) . ?
C00C C00I 1.486(6) . ?
C00C C01A 1.386(6) . ?
C00D C00I 1.379(6) . ?
C00D C00O 1.434(6) . ?
C00D C011 1.487(6) . ?
C00E C00F 1.435(6) . ?
C00E C00M 1.395(6) . ?
C00E C00W 1.444(6) . ?
C00F C00H 1.370(6) . ?
C00F C00U 1.492(6) . ?
C00G C00J 1.391(6) . ?
C00G C010 1.428(6) . ?
C00G C01F 1.485(6) . ?
C00H C00J 1.474(6) . ?
C00I C00Q 1.440(6) . ?
C00J C017 1.451(6) . ?
C00K C00Z 1.391(6) . ?
C00K C019 1.449(6) . ?
C00N C00Q 1.447(6) . ?
C00N C01C 1.388(6) . ?
C00O C00V 1.394(6) . ?
C00O C01B 1.442(6) . ?
C00Q C01I 1.398(6) . ?
C00R C011 1.483(6) . ?
C00R C01B 1.443(6) . ?
C00S C01F 1.501(6) . ?
C00S C01T 1.439(6) . ?
C00S C021 1.387(6) . ?
C00T C014 1.398(6) . ?
C00T C01A 1.440(6) . ?
C00T C01M 1.450(6) . ?
C00U C013 1.485(6) . ?
C00U C01F 1.601(6) . ?
C00U C025 1.498(6) . ?
C00V C00X 1.449(6) . ?
C00V C01I 1.443(6) . ?
C00W C013 1.439(6) . ?
C00W C01B 1.385(6) . ?
C00X C013 1.378(6) . ?
C00X C021 1.462(6) . ?
C00Z C01H 1.498(6) . ?
C00Z C01M 1.440(6) . ?
C010 C01E 1.403(6) . ?
C010 C01T 1.442(6) . ?
C011 C01H 1.593(6) . ?
C011 C01W 1.516(6) . ?
C012 C01C 1.450(6) . ?
C012 C01J 1.423(6) . ?
C012 C01L 1.385(6) . ?
C014 C01Q 1.447(6) . ?
C014 C020 1.448(7) . ?
C015 C01G 1.403(6) . ?
C015 C01Q 1.451(6) . ?
C015 C01V 1.452(7) . ?
C016 C01D 1.447(7) . ?
C016 C01N 1.455(6) . ?
C016 C01R 1.399(6) . ?
C017 C018 1.384(6) . ?
C017 C01R 1.454(6) . ?
C018 C01E 1.448(6) . ?
C018 C01Z 1.452(6) . ?
C019 C01N 1.395(6) . ?
C01A C01H 1.483(6) . ?
C01C C01G 1.424(7) . ?
C01D C01S 1.455(7) . ?
C01D C01Z 1.366(7) . ?
C01E C01Y 1.465(7) . ?
C01F C025 1.509(6) . ?
C01G C01O 1.451(6) . ?
C01H C01W 1.520(6) . ?
C01I C01L 1.440(6) . ?
C01J C01O 1.455(6) . ?
C01J C01T 1.404(6) . ?
C01K C01W 1.526(6) . ?
C01L C021 1.454(6) . ?
C01M C01P 1.406(6) . ?
C01N C01P 1.437(6) . ?
C01O C01Y 1.381(7) . ?
C01P C01S 1.450(7) . ?
C01S C020 1.388(7) . ?
C01U C01V 1.372(7) . ?
C01U C01Y 1.441(6) . ?
C01U C01Z 1.468(7) . ?
C01V C020 1.447(7) . ?
C01W C1 1.516(12) . ?
C01W C1A 1.525(10) . ?
C01X C025 1.518(7) . ?
C022 C023 1.390(7) . ?
C022 C02U 1.499(9) . ?
C022 C03A 1.376(9) . ?
C023 H023 0.9500 . ?
C023 C02E 1.375(8) . ?
C024 H024 0.9500 . ?
C024 C02A 1.389(8) . ?
C024 C032 1.384(8) . ?
C025 C02Q 1.506(7) . ?
C026 H026 0.9500 . ?
C026 C028 1.395(7) . ?
C026 C029 1.373(8) . ?
C027 C02E 1.400(8) . ?
C027 C034 1.485(9) . ?
C027 C03H 1.388(8) . ?
C028 C02D 1.476(8) . ?
C028 C02H 1.413(8) . ?
C029 H029 0.9500 . ?
C029 C02W 1.403(7) . ?
C02A C02L 1.451(8) . ?
C02A C02Y 1.413(8) . ?
C02B C02P 1.395(8) . ?
C02B C02W 1.473(8) . ?
C02B C02Z 1.405(7) . ?
C02C H02E 0.9500 . ?
C02C C02P 1.364(8) . ?
C02C C02U 1.405(7) . ?
C02D C02S 1.410(7) . ?
C02D C038 1.385(8) . ?
C02E H02F 0.9500 . ?
O02F C02Q 1.204(14) . ?
C02G H02A 0.9900 . ?
C02G H02B 0.9900 . ?
C02G C03E 1.484(7) . ?
C02H H02H 0.9500 . ?
C02H C02N 1.371(8) . ?
C02I H02I 0.9500 . ?
C02I C02J 1.370(8) . ?
C02I C02L 1.416(8) . ?
C02J H02J 0.9500 . ?
C02J C034 1.403(8) . ?
C02K H02K 0.9500 . ?
C02K C02R 1.375(8) . ?
C02K C034 1.404(7) . ?
C02L C02R 1.424(8) . ?
C02N H02N 0.9500 . ?
C02N C02W 1.412(7) . ?
C02O H02O 0.9500 . ?
C02O C02U 1.385(8) . ?
C02O C02Z 1.364(9) . ?
C02P H02P 0.9500 . ?
C02Q O03O 1.308(13) . ?
C02Q O03P 1.226(11) . ?
C02Q O02G 1.191(11) . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C02V 1.346(8) . ?
C02V H02V 0.9500 . ?
C02V C03F 1.405(8) . ?
C02X H02C 0.9900 . ?
C02X H02D 0.9900 . ?
C02X C03I 1.499(8) . ?
C02Y H02Y 0.9500 . ?
C02Y C03C 1.368(9) . ?
C02Z H02Z 0.9500 . ?
C031 H031 0.9500 . ?
C031 C033 1.402(8) . ?
C031 C03G 1.389(10) . ?
C032 H032 0.9500 . ?
C032 C035 1.409(7) . ?
C033 C035 1.478(9) . ?
C033 C03L 1.405(9) . ?
C035 C03C 1.387(9) . ?
C036 H036 0.9500 . ?
C036 C03Q 1.416(10) . ?
C036 C03R 1.355(10) . ?
C037 C03G 1.399(9) . ?
C037 C03M 1.400(9) . ?
C037 C03Q 1.451(11) . ?
C038 H038 0.9500 . ?
C038 C03B 1.372(9) . ?
C039 C03F 1.458(9) . ?
C039 C03S 1.428(8) . ?
C039 C03U 1.425(9) . ?
C03A H03A 0.9500 . ?
C03A C03H 1.397(10) . ?
C03B H03B 0.9500 . ?
C03B C03F 1.397(8) . ?
C03C H03C 0.9500 . ?
C03D H03D 0.9500 . ?
C03D C03E 1.391(8) . ?
C03D C042 1.342(8) . ?
C03E C043 1.388(8) . ?
C03G H03G 0.9500 . ?
C03H H03H 0.9500 . ?
C03I C041 1.370(9) . ?
C03I C046 1.386(9) . ?
C03J H03J 0.9500 . ?
C03J C03N 1.419(10) . ?
C03J C047 1.346(10) . ?
C03K C03N 1.470(11) . ?
C03K C03P 1.401(9) . ?
C03K C03W 1.383(9) . ?
C03L H03L 0.9500 . ?
C03L C03M 1.337(10) . ?
C03M H03M 0.9500 . ?
C03N C045 1.391(10) . ?
O03O C6 1.529(16) . ?
C03P H03P 0.9500 . ?
C03P C03U 1.334(10) . ?
C03Q C03Z 1.417(9) . ?
C03R H03R 0.9500 . ?
C03R C03V 1.394(9) . ?
C03S H03S 0.9500 . ?
C03S C03W 1.347(10) . ?
C03T H03T 0.9500 . ?
C03T C03V 1.415(11) . ?
C03T C03Z 1.379(11) . ?
C03U H03U 0.9500 . ?
C03V C03Y 1.467(11) . ?
C03W H03W 0.9500 . ?
C03Y C044 1.417(11) . ?
C03Y C047 1.376(9) . ?
C03Z H03Z 0.9500 . ?
C041 H041 0.9500 . ?
C041 C04C 1.400(9) . ?
C042 H042 0.9500 . ?
C042 C04A 1.387(10) . ?
C043 H043 0.9500 . ?
C043 C04B 1.386(9) . ?
C044 H044 0.9500 . ?
C044 C045 1.383(12) . ?
C045 H045 0.9500 . ?
C046 H046 0.9500 . ?
C046 C048 1.377(11) . ?
C047 H047 0.9500 . ?
C048 H048 0.9500 . ?
C048 C049 1.422(13) . ?
C049 C04C 1.388(12) . ?
C049 C04F 1.447(12) . ?
C04A C04B 1.391(11) . ?
C04A C04K 1.426(10) . ?
C04B H04B 0.9500 . ?
C04C H04C 0.9500 . ?
C04F C04I 1.184(12) . ?
C04I H04I 0.9500 . ?
C04K C04N 1.230(12) . ?
C04N H04N 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6A O03P 1.523(15) . ?
C1 O2 1.198(15) . ?
C1 O3 1.305(16) . ?
O3 C4 1.501(14) . ?
O2A C1A 1.188(14) . ?
C1A O3A 1.303(15) . ?
O3A C4A 1.479(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O002 C01K C01W C011 -113.4(5) . . . . ?
O002 C01K C01W C01H -42.0(7) . . . . ?
O002 C01K C01W C1 111.7(15) . . . . ?
O002 C01K C01W C1A 96.0(11) . . . . ?
O003 C01X C025 C00U 71.4(5) . . . . ?
O003 C01X C025 C01F 145.0(4) . . . . ?
O003 C01X C025 C02Q -72.0(5) . . . . ?
O003 C02G C03E C03D 40.0(7) . . . . ?
O003 C02G C03E C043 -143.3(5) . . . . ?
O004 C01K C01W C011 67.1(5) . . . . ?
O004 C01K C01W C01H 138.5(4) . . . . ?
O004 C01K C01W C1 -67.8(15) . . . . ?
O004 C01K C01W C1A -83.5(10) . . . . ?
O004 C02X C03I C041 33.3(7) . . . . ?
O004 C02X C03I C046 -151.1(5) . . . . ?
O005 C01X C025 C00U -109.0(6) . . . . ?
O005 C01X C025 C01F -35.4(7) . . . . ?
O005 C01X C025 C02Q 107.6(6) . . . . ?
C008 C009 C00H C00F -1.4(6) . . . . ?
C008 C009 C00H C00J 142.3(4) . . . . ?
C008 C009 C01R C016 0.1(6) . . . . ?
C008 C009 C01R C017 -142.3(4) . . . . ?
C008 C019 C01N C016 0.1(6) . . . . ?
C008 C019 C01N C01P 138.3(4) . . . . ?
C009 C008 C00M C00B -144.1(4) . . . . ?
C009 C008 C00M C00E -1.9(6) . . . . ?
C009 C008 C019 C00K 143.6(4) . . . . ?
C009 C008 C019 C01N 0.3(6) . . . . ?
C009 C00H C00J C00G -143.5(4) . . . . ?
C009 C00H C00J C017 -0.2(4) . . . . ?
C00A C00C C00I C00D 142.4(4) . . . . ?
C00A C00C C00I C00Q 0.0(4) . . . . ?
C00A C00C C01A C00T -1.0(6) . . . . ?
C00A C00C C01A C01H -145.1(4) . . . . ?
C00A C00N C00Q C00I 1.0(4) . . . . ?
C00A C00N C00Q C01I -143.6(4) . . . . ?
C00A C00N C01C C012 139.2(4) . . . . ?
C00A C00N C01C C01G 0.3(6) . . . . ?
C00B C00K C00Z C01H 4.1(6) . . . . ?
C00B C00K C00Z C01M -136.4(4) . . . . ?
C00B C00K C019 C008 0.2(4) . . . . ?
C00B C00K C019 C01N 143.5(4) . . . . ?
C00B C00R C011 C00D 135.2(4) . . . . ?
C00B C00R C011 C01H 6.0(6) . . . . ?
C00B C00R C011 C01W -63.2(6) . . . . ?
C00B C00R C01B C00O -140.6(4) . . . . ?
C00B C00R C01B C00W 4.2(6) . . . . ?
C00C C00A C00N C00Q -1.0(4) . . . . ?
C00C C00A C00N C01C -143.9(4) . . . . ?
C00C C00A C01Q C014 2.4(6) . . . . ?
C00C C00A C01Q C015 139.3(4) . . . . ?
C00C C00I C00Q C00N -0.6(4) . . . . ?
C00C C00I C00Q C01I 143.4(4) . . . . ?
C00C C01A C01H C00Z 137.1(4) . . . . ?
C00C C01A C01H C011 7.6(6) . . . . ?
C00C C01A C01H C01W -60.6(6) . . . . ?
C00D C00I C00Q C00N -143.5(4) . . . . ?
C00D C00I C00Q C01I 0.5(6) . . . . ?
C00D C00O C00V C00X 140.3(4) . . . . ?
C00D C00O C00V C01I 1.9(6) . . . . ?
C00D C00O C01B C00R 0.6(5) . . . . ?
C00D C00O C01B C00W -144.9(4) . . . . ?
C00D C011 C01H C00Z -125.3(4) . . . . ?
C00D C011 C01H C01A -0.7(5) . . . . ?
C00D C011 C01H C01W 115.2(4) . . . . ?
C00D C011 C01W C01H -101.1(4) . . . . ?
C00D C011 C01W C01K 7.2(6) . . . . ?
C00D C011 C01W C1 142.1(12) . . . . ?
C00D C011 C01W C1A 155.8(9) . . . . ?
C00E C00F C00H C009 2.7(6) . . . . ?
C00E C00F C00H C00J -136.4(4) . . . . ?
C00E C00F C00U C013 10.8(4) . . . . ?
C00E C00F C00U C01F 140.4(3) . . . . ?
C00E C00F C00U C025 -152.0(4) . . . . ?
C00E C00W C013 C00U 6.3(4) . . . . ?
C00E C00W C013 C00X -140.5(4) . . . . ?
C00E C00W C01B C00O 138.7(4) . . . . ?
C00E C00W C01B C00R -2.6(6) . . . . ?
C00F C00E C00M C008 3.3(6) . . . . ?
C00F C00E C00M C00B 140.8(4) . . . . ?
C00F C00E C00W C013 0.6(4) . . . . ?
C00F C00E C00W C01B -144.4(4) . . . . ?
C00F C00H C00J C00G 0.4(6) . . . . ?
C00F C00H C00J C017 143.8(4) . . . . ?
C00F C00U C013 C00W -10.5(4) . . . . ?
C00F C00U C013 C00X 135.4(4) . . . . ?
C00F C00U C01F C00G -0.6(5) . . . . ?
C00F C00U C01F C00S -124.4(4) . . . . ?
C00F C00U C01F C025 116.7(4) . . . . ?
C00F C00U C025 C01F -100.5(4) . . . . ?
C00F C00U C025 C01X 9.1(6) . . . . ?
C00F C00U C025 C02Q 148.7(5) . . . . ?
C00G C00J C017 C018 1.7(6) . . . . ?
C00G C00J C017 C01R 145.0(4) . . . . ?
C00G C010 C01E C018 -2.6(6) . . . . ?
C00G C010 C01E C01Y -140.6(4) . . . . ?
C00G C010 C01T C00S -0.8(5) . . . . ?
C00G C010 C01T C01J 144.8(4) . . . . ?
C00G C01F C025 C00U 101.0(5) . . . . ?
C00G C01F C025 C01X -7.1(7) . . . . ?
C00G C01F C025 C02Q -146.8(5) . . . . ?
C00H C009 C01R C016 143.0(4) . . . . ?
C00H C009 C01R C017 0.6(4) . . . . ?
C00H C00F C00U C013 -135.1(4) . . . . ?
C00H C00F C00U C01F -5.6(5) . . . . ?
C00H C00F C00U C025 62.0(6) . . . . ?
C00H C00J C017 C018 -142.7(4) . . . . ?
C00H C00J C017 C01R 0.5(4) . . . . ?
C00I C00C C01A C00T 136.6(4) . . . . ?
C00I C00C C01A C01H -7.5(6) . . . . ?
C00I C00D C00O C00V -2.7(6) . . . . ?
C00I C00D C00O C01B 141.2(4) . . . . ?
C00I C00D C011 C00R -136.2(4) . . . . ?
C00I C00D C011 C01H -6.4(5) . . . . ?
C00I C00D C011 C01W 61.1(6) . . . . ?
C00I C00Q C01I C00V -1.2(6) . . . . ?
C00I C00Q C01I C01L -139.5(4) . . . . ?
C00J C00G C010 C01E 4.6(6) . . . . ?
C00J C00G C010 C01T -139.6(4) . . . . ?
C00J C00G C01F C00S 135.7(4) . . . . ?
C00J C00G C01F C00U 6.5(6) . . . . ?
C00J C00G C01F C025 -61.1(6) . . . . ?
C00J C017 C018 C01E 0.3(6) . . . . ?
C00J C017 C018 C01Z 138.3(4) . . . . ?
C00J C017 C01R C009 -0.7(4) . . . . ?
C00J C017 C01R C016 -143.5(4) . . . . ?
C00K C00B C00M C008 -0.2(4) . . . . ?
C00K C00B C00M C00E -141.8(4) . . . . ?
C00K C00B C00R C011 -6.5(6) . . . . ?
C00K C00B C00R C01B 134.6(4) . . . . ?
C00K C00Z C01H C011 -4.2(6) . . . . ?
C00K C00Z C01H C01A -134.2(4) . . . . ?
C00K C00Z C01H C01W 64.1(6) . . . . ?
C00K C00Z C01M C00T 139.6(4) . . . . ?
C00K C00Z C01M C01P -4.3(6) . . . . ?
C00K C019 C01N C016 -138.8(4) . . . . ?
C00K C019 C01N C01P -0.6(6) . . . . ?
C00M C008 C009 C00H 1.0(6) . . . . ?
C00M C008 C009 C01R 139.8(4) . . . . ?
C00M C008 C019 C00K -0.3(4) . . . . ?
C00M C008 C019 C01N -143.6(4) . . . . ?
C00M C00B C00K C00Z 144.0(4) . . . . ?
C00M C00B C00K C019 0.0(4) . . . . ?
C00M C00B C00R C011 -144.7(4) . . . . ?
C00M C00B C00R C01B -3.5(6) . . . . ?
C00M C00E C00F C00H -3.7(6) . . . . ?
C00M C00E C00F C00U -151.4(4) . . . . ?
C00M C00E C00W C013 145.5(4) . . . . ?
C00M C00E C00W C01B 0.5(6) . . . . ?
C00N C00A C00C C00I 0.6(4) . . . . ?
C00N C00A C00C C01A 142.5(4) . . . . ?
C00N C00A C01Q C014 -137.6(4) . . . . ?
C00N C00A C01Q C015 -0.6(6) . . . . ?
C00N C00Q C01I C00V 139.5(4) . . . . ?
C00N C00Q C01I C01L 1.2(6) . . . . ?
C00N C01C C01G C015 -0.4(6) . . . . ?
C00N C01C C01G C01O 142.2(4) . . . . ?
C00O C00D C00I C00C -136.0(4) . . . . ?
C00O C00D C00I C00Q 1.4(6) . . . . ?
C00O C00D C011 C00R 10.3(4) . . . . ?
C00O C00D C011 C01H 140.2(3) . . . . ?
C00O C00D C011 C01W -152.3(4) . . . . ?
C00O C00V C00X C013 1.9(6) . . . . ?
C00O C00V C00X C021 -142.9(4) . . . . ?
C00O C00V C01I C00Q 0.0(6) . . . . ?
C00O C00V C01I C01L 142.5(4) . . . . ?
C00Q C00N C01C C012 1.6(6) . . . . ?
C00Q C00N C01C C01G -137.3(4) . . . . ?
C00Q C01I C01L C012 -1.1(6) . . . . ?
C00Q C01I C01L C021 143.8(4) . . . . ?
C00R C00B C00K C00Z 1.3(6) . . . . ?
C00R C00B C00K C019 -142.7(4) . . . . ?
C00R C00B C00M C008 143.1(4) . . . . ?
C00R C00B C00M C00E 1.4(6) . . . . ?
C00R C011 C01H C00Z -0.7(5) . . . . ?
C00R C011 C01H C01A 123.9(4) . . . . ?
C00R C011 C01H C01W -120.3(4) . . . . ?
C00R C011 C01W C01H 100.2(5) . . . . ?
C00R C011 C01W C01K -151.5(4) . . . . ?
C00R C011 C01W C1 -16.5(13) . . . . ?
C00R C011 C01W C1A -2.9(11) . . . . ?
C00S C01F C025 C00U -99.4(5) . . . . ?
C00S C01F C025 C01X 152.4(4) . . . . ?
C00S C01F C025 C02Q 12.8(7) . . . . ?
C00T C014 C01Q C00A -0.9(6) . . . . ?
C00T C014 C01Q C015 -142.7(4) . . . . ?
C00T C014 C020 C01S -1.1(6) . . . . ?
C00T C014 C020 C01V 142.7(4) . . . . ?
C00T C01A C01H C00Z -10.5(4) . . . . ?
C00T C01A C01H C011 -140.0(4) . . . . ?
C00T C01A C01H C01W 151.9(4) . . . . ?
C00T C01M C01P C01N -137.6(4) . . . . ?
C00T C01M C01P C01S -0.6(6) . . . . ?
C00U C00F C00H C009 145.1(4) . . . . ?
C00U C00F C00H C00J 5.9(6) . . . . ?
C00U C01F C025 C01X -108.2(5) . . . . ?
C00U C01F C025 C02Q 112.2(5) . . . . ?
C00U C025 C02Q O02F 166.3(14) . . . . ?
C00U C025 C02Q O03O 22.5(13) . . . . ?
C00U C025 C02Q O03P -160.7(10) . . . . ?
C00U C025 C02Q O02G -19.7(11) . . . . ?
C00V C00O C01B C00R 145.3(4) . . . . ?
C00V C00O C01B C00W -0.2(6) . . . . ?
C00V C00X C013 C00U -146.1(4) . . . . ?
C00V C00X C013 C00W -4.0(6) . . . . ?
C00V C00X C021 C00S 143.6(4) . . . . ?
C00V C00X C021 C01L 1.5(4) . . . . ?
C00V C01I C01L C012 -143.4(4) . . . . ?
C00V C01I C01L C021 1.5(5) . . . . ?
C00W C00E C00F C00H 140.4(4) . . . . ?
C00W C00E C00F C00U -7.3(4) . . . . ?
C00W C00E C00M C008 -137.3(4) . . . . ?
C00W C00E C00M C00B 0.2(6) . . . . ?
C00X C00V C01I C00Q -143.1(4) . . . . ?
C00X C00V C01I C01L -0.5(4) . . . . ?
C00Z C00K C019 C008 -144.4(4) . . . . ?
C00Z C00K C019 C01N -1.1(6) . . . . ?
C00Z C01H C01W C011 -99.5(5) . . . . ?
C00Z C01H C01W C01K 153.9(4) . . . . ?
C00Z C01H C01W C1 2.9(15) . . . . ?
C00Z C01H C01W C1A 15.4(9) . . . . ?
C00Z C01M C01P C01N 2.6(6) . . . . ?
C00Z C01M C01P C01S 139.6(4) . . . . ?
C010 C00G C00J C00H 135.2(4) . . . . ?
C010 C00G C00J C017 -4.1(6) . . . . ?
C010 C00G C01F C00S -9.9(4) . . . . ?
C010 C00G C01F C00U -139.1(4) . . . . ?
C010 C00G C01F C025 153.3(4) . . . . ?
C010 C01E C01Y C01O 0.4(6) . . . . ?
C010 C01E C01Y C01U 141.6(4) . . . . ?
C011 C00D C00I C00C 7.0(6) . . . . ?
C011 C00D C00I C00Q 144.4(4) . . . . ?
C011 C00D C00O C00V -150.7(4) . . . . ?
C011 C00D C00O C01B -6.9(4) . . . . ?
C011 C00R C01B C00O 6.0(4) . . . . ?
C011 C00R C01B C00W 150.8(4) . . . . ?
C011 C01H C01W C01K -106.6(4) . . . . ?
C011 C01H C01W C1 102.3(14) . . . . ?
C011 C01H C01W C1A 114.8(8) . . . . ?
C011 C01W C1 O2 63(3) . . . . ?
C011 C01W C1 O3 -121.5(19) . . . . ?
C011 C01W C1A O2A 3(3) . . . . ?
C011 C01W C1A O3A -177.3(10) . . . . ?
C012 C01C C01G C015 -143.3(4) . . . . ?
C012 C01C C01G C01O -0.7(5) . . . . ?
C012 C01J C01O C01G -0.4(5) . . . . ?
C012 C01J C01O C01Y 142.8(4) . . . . ?
C012 C01J C01T C00S 3.5(6) . . . . ?
C012 C01J C01T C010 -138.3(4) . . . . ?
C012 C01L C021 C00S 0.2(6) . . . . ?
C012 C01L C021 C00X 143.1(4) . . . . ?
C013 C00U C01F C00G 123.5(4) . . . . ?
C013 C00U C01F C00S -0.3(5) . . . . ?
C013 C00U C01F C025 -119.2(4) . . . . ?
C013 C00U C025 C01F 100.4(5) . . . . ?
C013 C00U C025 C01X -149.9(4) . . . . ?
C013 C00U C025 C02Q -10.4(7) . . . . ?
C013 C00W C01B C00O -2.0(6) . . . . ?
C013 C00W C01B C00R -143.3(4) . . . . ?
C013 C00X C021 C00S 0.0(6) . . . . ?
C013 C00X C021 C01L -142.1(4) . . . . ?
C014 C00T C01A C00C 2.5(6) . . . . ?
C014 C00T C01A C01H 151.5(4) . . . . ?
C014 C00T C01M C00Z -145.1(4) . . . . ?
C014 C00T C01M C01P -0.5(6) . . . . ?
C015 C01G C01O C01J 143.7(4) . . . . ?
C015 C01G C01O C01Y 0.0(6) . . . . ?
C015 C01V C020 C014 -0.8(5) . . . . ?
C015 C01V C020 C01S 142.8(4) . . . . ?
C016 C01D C01S C01P 0.3(5) . . . . ?
C016 C01D C01S C020 -142.6(4) . . . . ?
C016 C01D C01Z C018 0.2(6) . . . . ?
C016 C01D C01Z C01U 138.1(4) . . . . ?
C016 C01N C01P C01M 142.3(4) . . . . ?
C016 C01N C01P C01S 0.6(4) . . . . ?
C017 C018 C01E C010 0.2(6) . . . . ?
C017 C018 C01E C01Y 143.0(4) . . . . ?
C017 C018 C01Z C01D 0.4(6) . . . . ?
C017 C018 C01Z C01U -141.9(4) . . . . ?
C018 C017 C01R C009 143.3(4) . . . . ?
C018 C017 C01R C016 0.4(6) . . . . ?
C018 C01E C01Y C01O -141.7(4) . . . . ?
C018 C01E C01Y C01U -0.5(5) . . . . ?
C019 C008 C009 C00H -139.2(4) . . . . ?
C019 C008 C009 C01R -0.4(5) . . . . ?
C019 C008 C00M C00B 0.3(4) . . . . ?
C019 C008 C00M C00E 142.4(4) . . . . ?
C019 C00K C00Z C01H 144.0(4) . . . . ?
C019 C00K C00Z C01M 3.4(6) . . . . ?
C019 C01N C01P C01M -0.2(6) . . . . ?
C019 C01N C01P C01S -141.9(4) . . . . ?
C01A C00C C00I C00D 0.1(6) . . . . ?
C01A C00C C00I C00Q -142.3(4) . . . . ?
C01A C00T C014 C01Q -1.5(6) . . . . ?
C01A C00T C014 C020 -139.1(4) . . . . ?
C01A C00T C01M C00Z -0.4(5) . . . . ?
C01A C00T C01M C01P 144.2(4) . . . . ?
C01A C01H C01W C011 102.1(4) . . . . ?
C01A C01H C01W C01K -4.5(6) . . . . ?
C01A C01H C01W C1 -155.6(14) . . . . ?
C01A C01H C01W C1A -143.1(8) . . . . ?
C01B C00O C00V C00X 0.2(6) . . . . ?
C01B C00O C00V C01I -138.1(4) . . . . ?
C01B C00R C011 C00D -9.9(4) . . . . ?
C01B C00R C011 C01H -139.1(4) . . . . ?
C01B C00R C011 C01W 151.7(4) . . . . ?
C01B C00W C013 C00U 150.9(4) . . . . ?
C01B C00W C013 C00X 4.1(6) . . . . ?
C01C C00N C00Q C00I 143.1(4) . . . . ?
C01C C00N C00Q C01I -1.5(6) . . . . ?
C01C C012 C01J C01O 0.0(5) . . . . ?
C01C C012 C01J C01T 142.0(4) . . . . ?
C01C C012 C01L C01I 1.1(6) . . . . ?
C01C C012 C01L C021 -139.3(4) . . . . ?
C01C C01G C01O C01J 0.7(5) . . . . ?
C01C C01G C01O C01Y -143.0(4) . . . . ?
C01D C016 C01N C019 142.3(4) . . . . ?
C01D C016 C01N C01P -0.4(4) . . . . ?
C01D C016 C01R C009 -138.2(4) . . . . ?
C01D C016 C01R C017 0.1(6) . . . . ?
C01D C01S C020 C014 138.6(4) . . . . ?
C01D C01S C020 C01V -1.1(6) . . . . ?
C01E C010 C01T C00S -145.8(4) . . . . ?
C01E C010 C01T C01J -0.2(6) . . . . ?
C01E C018 C01Z C01D 142.5(4) . . . . ?
C01E C018 C01Z C01U 0.2(5) . . . . ?
C01F C00G C00J C00H -6.8(6) . . . . ?
C01F C00G C00J C017 -146.1(4) . . . . ?
C01F C00G C010 C01E 151.1(4) . . . . ?
C01F C00G C010 C01T 6.9(5) . . . . ?
C01F C00S C01T C010 -5.5(5) . . . . ?
C01F C00S C01T C01J -151.2(4) . . . . ?
C01F C00S C021 C00X 6.4(6) . . . . ?
C01F C00S C021 C01L 144.2(4) . . . . ?
C01F C00U C013 C00W -139.6(3) . . . . ?
C01F C00U C013 C00X 6.3(6) . . . . ?
C01F C00U C025 C01X 109.7(5) . . . . ?
C01F C00U C025 C02Q -110.8(5) . . . . ?
C01F C025 C02Q O02F 90.3(15) . . . . ?
C01F C025 C02Q O03O -53.6(13) . . . . ?
C01F C025 C02Q O03P 123.2(10) . . . . ?
C01F C025 C02Q O02G -95.7(11) . . . . ?
C01G C015 C01Q C00A 0.5(6) . . . . ?
C01G C015 C01Q C014 142.2(4) . . . . ?
C01G C015 C01V C01U 0.5(6) . . . . ?
C01G C015 C01V C020 -141.6(4) . . . . ?
C01G C01O C01Y C01E 137.5(4) . . . . ?
C01G C01O C01Y C01U 0.8(6) . . . . ?
C01H C00Z C01M C00T -6.2(5) . . . . ?
C01H C00Z C01M C01P -150.0(4) . . . . ?
C01H C011 C01W C01K 108.3(4) . . . . ?
C01H C011 C01W C1 -116.8(12) . . . . ?
C01H C011 C01W C1A -103.1(10) . . . . ?
C01H C01W C1 O2 -10(4) . . . . ?
C01H C01W C1 O3 165.7(16) . . . . ?
C01H C01W C1A O2A -69(2) . . . . ?
C01H C01W C1A O3A 110.2(12) . . . . ?
C01I C00V C00X C013 144.2(4) . . . . ?
C01I C00V C00X C021 -0.6(4) . . . . ?
C01I C01L C021 C00S -144.6(4) . . . . ?
C01I C01L C021 C00X -1.8(4) . . . . ?
C01J C012 C01C C00N -143.2(4) . . . . ?
C01J C012 C01C C01G 0.4(4) . . . . ?
C01J C012 C01L C01I 138.4(4) . . . . ?
C01J C012 C01L C021 -2.0(6) . . . . ?
C01J C01O C01Y C01E -0.7(6) . . . . ?
C01J C01O C01Y C01U -137.4(4) . . . . ?
C01K O004 C02X C03I -173.7(4) . . . . ?
C01K C01W C1 O2 -162(2) . . . . ?
C01K C01W C1 O3 14(3) . . . . ?
C01K C01W C1A O2A 152.0(19) . . . . ?
C01K C01W C1A O3A -28.8(18) . . . . ?
C01L C012 C01C C00N -1.4(6) . . . . ?
C01L C012 C01C C01G 142.3(4) . . . . ?
C01L C012 C01J C01O -141.8(4) . . . . ?
C01L C012 C01J C01T 0.2(6) . . . . ?
C01M C00T C014 C01Q 139.0(4) . . . . ?
C01M C00T C014 C020 1.3(6) . . . . ?
C01M C00T C01A C00C -142.0(4) . . . . ?
C01M C00T C01A C01H 7.0(5) . . . . ?
C01M C00Z C01H C011 140.3(4) . . . . ?
C01M C00Z C01H C01A 10.2(4) . . . . ?
C01M C00Z C01H C01W -151.5(4) . . . . ?
C01M C01P C01S C01D -141.7(4) . . . . ?
C01M C01P C01S C020 0.8(6) . . . . ?
C01N C016 C01D C01S 0.1(4) . . . . ?
C01N C016 C01D C01Z -143.1(4) . . . . ?
C01N C016 C01R C009 0.3(6) . . . . ?
C01N C016 C01R C017 138.6(4) . . . . ?
C01N C01P C01S C01D -0.5(4) . . . . ?
C01N C01P C01S C020 142.0(4) . . . . ?
C01O C01J C01T C00S 141.7(4) . . . . ?
C01O C01J C01T C010 0.0(6) . . . . ?
C01P C01S C020 C014 0.0(6) . . . . ?
C01P C01S C020 C01V -139.6(4) . . . . ?
C01Q C00A C00C C00I -143.3(4) . . . . ?
C01Q C00A C00C C01A -1.4(6) . . . . ?
C01Q C00A C00N C00Q 143.0(4) . . . . ?
C01Q C00A C00N C01C 0.2(6) . . . . ?
C01Q C014 C020 C01S -142.9(4) . . . . ?
C01Q C014 C020 C01V 0.8(5) . . . . ?
C01Q C015 C01G C01C 0.0(6) . . . . ?
C01Q C015 C01G C01O -138.9(4) . . . . ?
C01Q C015 C01V C01U 142.6(4) . . . . ?
C01Q C015 C01V C020 0.5(5) . . . . ?
C01R C009 C00H C00F -144.1(4) . . . . ?
C01R C009 C00H C00J -0.3(4) . . . . ?
C01R C016 C01D C01S 142.7(4) . . . . ?
C01R C016 C01D C01Z -0.5(6) . . . . ?
C01R C016 C01N C019 -0.4(6) . . . . ?
C01R C016 C01N C01P -143.1(4) . . . . ?
C01R C017 C018 C01E -138.7(4) . . . . ?
C01R C017 C018 C01Z -0.7(6) . . . . ?
C01S C01D C01Z C018 -138.1(4) . . . . ?
C01S C01D C01Z C01U -0.3(6) . . . . ?
C01T C00S C01F C00G 9.3(4) . . . . ?
C01T C00S C01F C00U 139.0(4) . . . . ?
C01T C00S C01F C025 -153.6(4) . . . . ?
C01T C00S C021 C00X -134.5(4) . . . . ?
C01T C00S C021 C01L 3.3(6) . . . . ?
C01T C010 C01E C018 138.0(4) . . . . ?
C01T C010 C01E C01Y 0.0(6) . . . . ?
C01T C01J C01O C01G -142.7(4) . . . . ?
C01T C01J C01O C01Y 0.5(6) . . . . ?
C01U C01V C020 C014 -142.8(4) . . . . ?
C01U C01V C020 C01S 0.9(6) . . . . ?
C01V C015 C01G C01C 138.2(4) . . . . ?
C01V C015 C01G C01O -0.7(6) . . . . ?
C01V C015 C01Q C00A -141.7(4) . . . . ?
C01V C015 C01Q C014 0.0(5) . . . . ?
C01V C01U C01Y C01E -141.6(4) . . . . ?
C01V C01U C01Y C01O -1.0(6) . . . . ?
C01V C01U C01Z C018 142.2(4) . . . . ?
C01V C01U C01Z C01D 0.1(6) . . . . ?
C01W C011 C01H C00Z 119.6(4) . . . . ?
C01W C011 C01H C01A -115.8(4) . . . . ?
C01W C1 O3 C4 -176(2) . . . . ?
C01W C1A O3A C4A -179.2(10) . . . . ?
C01X O003 C02G C03E -173.1(4) . . . . ?
C01X C025 C02Q O02F -51.9(15) . . . . ?
C01X C025 C02Q O03O 164.2(11) . . . . ?
C01X C025 C02Q O03P -19.0(11) . . . . ?
C01X C025 C02Q O02G 122.1(10) . . . . ?
C01Y C01U C01V C015 0.4(6) . . . . ?
C01Y C01U C01V C020 137.4(4) . . . . ?
C01Y C01U C01Z C018 -0.5(5) . . . . ?
C01Y C01U C01Z C01D -142.6(4) . . . . ?
C01Z C018 C01E C010 -142.6(4) . . . . ?
C01Z C018 C01E C01Y 0.2(5) . . . . ?
C01Z C01D C01S C01P 143.6(4) . . . . ?
C01Z C01D C01S C020 0.8(6) . . . . ?
C01Z C01U C01V C015 -137.4(4) . . . . ?
C01Z C01U C01V C020 -0.4(6) . . . . ?
C01Z C01U C01Y C01E 0.6(5) . . . . ?
C01Z C01U C01Y C01O 141.2(4) . . . . ?
C020 C014 C01Q C00A 141.3(4) . . . . ?
C020 C014 C01Q C015 -0.5(5) . . . . ?
C021 C00S C01F C00G -135.5(4) . . . . ?
C021 C00S C01F C00U -5.9(6) . . . . ?
C021 C00S C01F C025 61.5(6) . . . . ?
C021 C00S C01T C010 140.5(4) . . . . ?
C021 C00S C01T C01J -5.2(6) . . . . ?
C021 C00X C013 C00U -6.5(6) . . . . ?
C021 C00X C013 C00W 135.6(4) . . . . ?
C022 C023 C02E C027 -0.9(7) . . . . ?
C022 C03A C03H C027 -0.3(9) . . . . ?
C023 C022 C02U C02C -136.6(5) . . . . ?
C023 C022 C02U C02O 29.1(7) . . . . ?
C023 C022 C03A C03H 7.9(8) . . . . ?
C024 C02A C02L C02I -137.4(5) . . . . ?
C024 C02A C02L C02R 28.9(7) . . . . ?
C024 C02A C02Y C03C 8.2(7) . . . . ?
C024 C032 C035 C033 -159.6(5) . . . . ?
C024 C032 C035 C03C 7.5(7) . . . . ?
C025 C00U C013 C00W 151.8(4) . . . . ?
C025 C00U C013 C00X -62.3(6) . . . . ?
C025 C00U C01F C00G -117.3(4) . . . . ?
C025 C00U C01F C00S 118.9(4) . . . . ?
C025 C02Q O03O C6 -151.5(8) . . . . ?
C025 C02Q O03P C6A 172.7(11) . . . . ?
C026 C028 C02D C02S -140.9(5) . . . . ?
C026 C028 C02D C038 26.2(7) . . . . ?
C026 C028 C02H C02N 8.8(7) . . . . ?
C026 C029 C02W C02B -158.7(5) . . . . ?
C026 C029 C02W C02N 9.5(7) . . . . ?
C028 C026 C029 C02W 0.5(7) . . . . ?
C028 C02D C02S C02V 160.1(5) . . . . ?
C028 C02D C038 C03B -160.4(5) . . . . ?
C028 C02H C02N C02W 1.3(7) . . . . ?
C029 C026 C028 C02D 159.6(4) . . . . ?
C029 C026 C028 C02H -9.6(7) . . . . ?
C02A C024 C032 C035 0.0(7) . . . . ?
C02A C02L C02R C02K -158.5(5) . . . . ?
C02A C02Y C03C C035 -0.6(8) . . . . ?
C02D C028 C02H C02N -160.1(4) . . . . ?
C02D C02S C02V C03F 0.3(8) . . . . ?
C02D C038 C03B C03F 1.2(8) . . . . ?
C02E C027 C034 C02J 137.1(5) . . . . ?
C02E C027 C034 C02K -30.6(7) . . . . ?
C02E C027 C03H C03A -8.0(8) . . . . ?
O02F C02Q O03O C6 66(2) . . . . ?
C02G O003 C01X O005 -2.7(7) . . . . ?
C02G O003 C01X C025 176.8(4) . . . . ?
C02G C03E C043 C04B -173.4(6) . . . . ?
C02H C028 C02D C02S 27.6(6) . . . . ?
C02H C028 C02D C038 -165.3(5) . . . . ?
C02H C02N C02W C029 -10.2(7) . . . . ?
C02H C02N C02W C02B 157.3(5) . . . . ?
C02I C02J C034 C027 -158.4(5) . . . . ?
C02I C02J C034 C02K 10.1(7) . . . . ?
C02I C02L C02R C02K 8.4(7) . . . . ?
C02J C02I C02L C02A 157.0(5) . . . . ?
C02J C02I C02L C02R -10.3(7) . . . . ?
C02L C02A C02Y C03C -158.8(5) . . . . ?
C02L C02I C02J C034 1.0(8) . . . . ?
C02P C02B C02W C029 136.4(5) . . . . ?
C02P C02B C02W C02N -30.7(7) . . . . ?
C02P C02B C02Z C02O -10.2(7) . . . . ?
C02P C02C C02U C022 158.4(5) . . . . ?
C02P C02C C02U C02O -8.2(7) . . . . ?
C02R C02K C034 C027 156.2(5) . . . . ?
C02R C02K C034 C02J -12.0(7) . . . . ?
C02S C02D C038 C03B 7.1(7) . . . . ?
C02S C02V C03F C039 -158.4(5) . . . . ?
C02S C02V C03F C03B 8.0(7) . . . . ?
C02U C022 C023 C02E 161.8(4) . . . . ?
C02U C022 C03A C03H -160.7(5) . . . . ?
C02U C02C C02P C02B 0.2(8) . . . . ?
C02U C02O C02Z C02B 2.4(8) . . . . ?
C02W C02B C02P C02C -156.6(5) . . . . ?
C02W C02B C02Z C02O 154.5(5) . . . . ?
C02X O004 C01K O002 0.9(7) . . . . ?
C02X O004 C01K C01W -179.5(4) . . . . ?
C02X C03I C041 C04C 175.0(6) . . . . ?
C02X C03I C046 C048 -174.7(6) . . . . ?
C02Y C02A C02L C02I 29.3(7) . . . . ?
C02Y C02A C02L C02R -164.4(5) . . . . ?
C02Z C02B C02P C02C 8.8(7) . . . . ?
C02Z C02B C02W C029 -27.8(7) . . . . ?
C02Z C02B C02W C02N 165.1(5) . . . . ?
C02Z C02O C02U C022 -159.1(5) . . . . ?
C02Z C02O C02U C02C 6.9(8) . . . . ?
C031 C033 C035 C032 136.6(5) . . . . ?
C031 C033 C035 C03C -29.4(7) . . . . ?
C031 C033 C03L C03M -7.0(9) . . . . ?
C032 C024 C02A C02L 159.6(4) . . . . ?
C032 C024 C02A C02Y -7.9(7) . . . . ?
C032 C035 C03C C02Y -7.2(8) . . . . ?
C033 C031 C03G C037 0.2(8) . . . . ?
C033 C035 C03C C02Y 159.2(5) . . . . ?
C033 C03L C03M C037 -3.3(10) . . . . ?
C034 C027 C02E C023 -159.5(4) . . . . ?
C034 C027 C03H C03A 159.6(5) . . . . ?
C034 C02K C02R C02L 2.7(8) . . . . ?
C035 C033 C03L C03M 159.2(6) . . . . ?
C036 C03Q C03Z C03T 6.9(8) . . . . ?
C036 C03R C03V C03T 8.9(8) . . . . ?
C036 C03R C03V C03Y -158.5(6) . . . . ?
C037 C03Q C03Z C03T -158.6(6) . . . . ?
C038 C02D C02S C02V -7.8(7) . . . . ?
C038 C03B C03F C02V -8.7(7) . . . . ?
C038 C03B C03F C039 157.5(5) . . . . ?
C039 C03S C03W C03K 2.0(10) . . . . ?
C03A C022 C023 C02E -7.4(7) . . . . ?
C03A C022 C02U C02C 31.9(8) . . . . ?
C03A C022 C02U C02O -162.5(5) . . . . ?
C03D C03E C043 C04B 3.5(9) . . . . ?
C03D C042 C04A C04B 5.0(11) . . . . ?
C03D C042 C04A C04K -174.8(7) . . . . ?
C03E C03D C042 C04A -1.4(10) . . . . ?
C03E C043 C04B C04A 0.3(11) . . . . ?
C03F C039 C03S C03W 157.6(6) . . . . ?
C03F C039 C03U C03P -159.2(6) . . . . ?
C03G C031 C033 C035 -158.9(5) . . . . ?
C03G C031 C033 C03L 8.5(8) . . . . ?
C03G C037 C03M C03L 11.9(9) . . . . ?
C03G C037 C03Q C036 -139.2(6) . . . . ?
C03G C037 C03Q C03Z 25.8(8) . . . . ?
C03H C027 C02E C023 8.6(7) . . . . ?
C03H C027 C034 C02J -30.3(7) . . . . ?
C03H C027 C034 C02K 162.0(5) . . . . ?
C03I C041 C04C C049 -2.0(11) . . . . ?
C03I C046 C048 C049 0.9(11) . . . . ?
C03J C03N C045 C044 8.5(9) . . . . ?
C03K C03N C045 C044 -158.4(7) . . . . ?
C03K C03P C03U C039 0.0(9) . . . . ?
C03L C033 C035 C032 -29.4(8) . . . . ?
C03L C033 C035 C03C 164.6(6) . . . . ?
C03M C037 C03G C031 -10.2(8) . . . . ?
C03M C037 C03Q C036 28.9(8) . . . . ?
C03M C037 C03Q C03Z -166.1(5) . . . . ?
C03N C03J C047 C03Y -0.7(9) . . . . ?
C03N C03K C03P C03U 157.9(6) . . . . ?
C03N C03K C03W C03S -158.2(6) . . . . ?
C03P C03K C03N C03J -135.3(6) . . . . ?
C03P C03K C03N C045 31.2(9) . . . . ?
C03P C03K C03W C03S 7.6(9) . . . . ?
C03Q C036 C03R C03V -0.9(9) . . . . ?
C03Q C037 C03G C031 158.9(5) . . . . ?
C03Q C037 C03M C03L -156.7(6) . . . . ?
C03R C036 C03Q C037 158.9(5) . . . . ?
C03R C036 C03Q C03Z -7.1(8) . . . . ?
C03R C03V C03Y C044 -28.5(9) . . . . ?
C03R C03V C03Y C047 138.6(6) . . . . ?
C03S C039 C03F C02V -28.5(8) . . . . ?
C03S C039 C03F C03B 165.9(5) . . . . ?
C03S C039 C03U C03P 8.9(8) . . . . ?
C03T C03V C03Y C044 164.8(6) . . . . ?
C03T C03V C03Y C047 -28.1(8) . . . . ?
C03U C039 C03F C02V 138.2(5) . . . . ?
C03U C039 C03F C03B -27.5(8) . . . . ?
C03U C039 C03S C03W -10.0(8) . . . . ?
C03V C03T C03Z C03Q 1.1(9) . . . . ?
C03V C03Y C044 C045 160.0(6) . . . . ?
C03V C03Y C047 C03J -159.1(6) . . . . ?
C03W C03K C03N C03J 30.4(8) . . . . ?
C03W C03K C03N C045 -163.1(6) . . . . ?
C03W C03K C03P C03U -8.6(9) . . . . ?
C03Y C044 C045 C03N -1.2(11) . . . . ?
C03Z C03T C03V C03R -8.9(9) . . . . ?
C03Z C03T C03V C03Y 158.5(6) . . . . ?
C041 C03I C046 C048 1.1(9) . . . . ?
C042 C03D C03E C02G 173.7(6) . . . . ?
C042 C03D C03E C043 -3.0(9) . . . . ?
C042 C04A C04B C043 -4.6(12) . . . . ?
C044 C03Y C047 C03J 8.4(8) . . . . ?
C046 C03I C041 C04C -0.6(9) . . . . ?
C046 C048 C049 C04C -3.4(11) . . . . ?
C046 C048 C049 C04F 175.8(7) . . . . ?
C047 C03J C03N C03K 159.8(5) . . . . ?
C047 C03J C03N C045 -7.7(8) . . . . ?
C047 C03Y C044 C045 -7.5(9) . . . . ?
C048 C049 C04C C041 3.8(11) . . . . ?
C04F C049 C04C C041 -175.3(7) . . . . ?
C04K C04A C04B C043 175.3(8) . . . . ?
O02G C02Q O03P C6A 29.5(18) . . . . ?
O2 C1 O3 C4 0(4) . . . . ?
O2A C1A O3A C4A 0(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 1226.6 457.1 ?
2 0.226 0.400 0.238 24.0 0.0 ?
3 0.774 0.600 0.762 24.0 0.0 ?
