#------------------------------------------------------------------------------
#$Date: 2026-02-26 01:42:56 +0100 (Thu 26 de Feb de 2026) $
#$Revision: 304628 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/66/1576672.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_1576672
loop_
_publ_author_name
'Nie, Haigen'
'Tan, Jiao'
'Luo, Yi'
'Ni, Xin-Long'
_publ_section_title
;
 A cucurbit[8]uril-triggered ionic photosensitizer in solution and solid
 states: selective control of ¹O₂ and
 O₂˙⁻ generation.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4137
_journal_page_last               4144
_journal_paper_doi               10.1039/d5sc06904a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety
'C26 H16 I2 N4 S2, Cl, 3(C24 H24 N16 O8), 2(C H2 O)'
_chemical_formula_sum            'C100 H92 Cl I2 N52 O26 S2'
_chemical_formula_weight         2791.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.584(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2818(8)
_cell_length_b                   27.2752(10)
_cell_length_c                   34.8195(10)
_cell_measurement_reflns_used    8608
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.8300
_cell_measurement_theta_min      2.9340
_cell_volume                     17008.7(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  84.00   1.00    4.00    --   34.73  57.00 -30.00   57
  2  ω    -32.00   3.00   1.00    4.00    --   34.73 -77.00 -30.00   35
  3  ω     64.00  92.00   1.00    4.00    --   34.73-132.00  82.00   28
  4  ω      8.00  88.00   1.00    4.00    --   34.73  19.00 -60.00   80
  5  ω      9.00  73.00   1.00    4.00    --   34.73 -99.00-180.00   64
  6  ω     22.00  59.00   1.00    4.00    --   34.73 -77.00 -30.00   37
  7  ω     18.00  73.00   1.00    4.00    --   34.73  57.00  90.00   55
  8  ω     71.00 108.00   1.00   16.00    --  106.50 -45.00  90.00   37
  9  ω     38.00 122.00   1.00   16.00    --  106.50 -45.00-120.00   84
 10  ω     89.00 172.00   1.00   16.00    --  106.50  61.00-150.00   83
 11  ω     59.00 123.00   1.00   16.00    --  106.50 178.00 120.00   64
 12  ω     78.00 113.00   1.00   16.00    --  106.50-111.00 150.00   35
 13  ω     54.00 109.00   1.00   16.00    --  106.50 -94.00 -30.00   55
 14  ω     56.00 132.00   1.00   16.00    --  106.50 -77.00-180.00   76
 15  ω     89.00 173.00   1.00   16.00    --  106.50  61.00 -60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            65632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.074
_exptl_absorpt_coefficient_mu    3.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             5676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1703
_refine_ls_number_reflns         30035
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0776
_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)+(0.1114P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15590
_reflns_number_total             30035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06904a2.cif
_cod_data_source_block           exp_4438_sq_sq_sq
_cod_database_code               1576672
_shelx_shelxl_version_number     2016/6
_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   0.700
_shelx_estimated_absorpt_t_min   0.513
_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 I(H,H,H,H) groups
2. Restrained distances
 C20-O05X
 1.2 with sigma of 0.01
 C20-O05X = C02J-O02K
 1.26 with sigma of 0.01
 C02J-O02K
 1.2 with sigma of 0.01
 C02J-H02I = C02J-H02H
 0.86 with sigma of 0.01
 C20-H20B = C20-H20A
 0.86 with sigma of 0.01
 O02K-H02I
 2.08 with sigma of 0.01
 H02H-O02K
 1.65 with sigma of 0.01
 H02I-H02H
 1.69 with sigma of 0.01
 H02H-H02I
 1.28 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O02K) \\sim Ueq, Uanis(C02J) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O05X) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(S006)=Sof(S009)=Sof(I15)=Sof(I18)=Sof(N6)=Sof(N0)=1-FVAR(1)
 Sof(I001)=Sof(I02)=Sof(S003)=Sof(S004)=Sof(N1)=Sof(N2)=FVAR(1)
5.a Riding coordinates:
 I18(H20A), I18(H20B), I18(H02H), I18(H02I)
5.b Ternary CH refined with riding coordinates:
 C025(H025), C02D(H02D), C02E(H02E), C02G(H02G), C02L(H02L), C02V(H02V),
 C02Y(H02Y), C032(H032), C035(H035), C037(H037), C03I(H03I), C03K(H03K),
 C03T(H03T), C03U(H03U), C03X(H03X), C045(H045), C04H(H04I), C04K(H04K),
 C04S(H04S), C04W(H04W), C051(H051), C053(H053), C05A(H05E), C05B(H05F)
5.c Secondary CH2 refined with riding coordinates:
 C02I(H02A,H02B), C02T(H02C,H02F), C030(H03M,H03N), C034(H03O,H03P), C03B(H03Q,
 H03R), C03D(H03S,H03V), C03F(H03W,H03Y), C03J(H03A,H03B), C03P(H03C,H03D),
 C03S(H03E,H03F), C03V(H03G,H03H), C03Z(H03J,H03L), C041(H04A,H04B), C049(H04C,
 H04D), C04E(H04E,H04F), C04G(H04G,H04H), C04L(H04Q,H04R), C04M(H04J,H04L),
 C04Q(H04M,H04N), C04X(H04O,H04P), C054(H05A,H05B), C059(H05C,H05D), C05D(H05G,
 H05H), C05F(H05I,H05J)
5.d Aromatic/amide H refined with riding coordinates:
 C03Y(H03Z), C04A(H04T), C04O(H04U), C04U(H04V), C04V(H04X), C04Z(H04Z),
 C055(H055), C056(H056), C05C(H05K), C05E(H05L), C05J(H05M), C05K(H05N),
 C05L(H05O), C05M(H05P), C05R(H05R), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
I001 I 0.74501(11) 0.16681(9) 0.77062(6) 0.0688(5) Uani 0.553(6) 1 d . . P A 2
I02 I 0.18799(18) 0.87014(8) 0.33419(5) 0.0994(8) Uani 0.553(6) 1 d . . P A 2
S003 S 0.5974(3) 0.5077(2) 0.56949(18) 0.0508(12) Uani 0.553(6) 1 d . . P A 1
S004 S 0.3761(2) 0.54031(18) 0.53005(14) 0.0606(11) Uani 0.553(6) 1 d . . P A 1
Cl05 Cl 0.4405(2) -0.03702(12) 0.54599(10) 0.1388(13) Uani 1 1 d . . . . .
S006 S 0.5410(3) 0.5762(2) 0.51984(19) 0.0558(14) Uani 0.447(6) 1 d . . P A 2
O007 O 0.8658(2) 0.03933(13) 0.83729(11) 0.0467(9) Uani 1 1 d . . . . .
O008 O 1.0059(2) 0.19805(15) 0.95207(11) 0.0484(9) Uani 1 1 d . . . . .
S009 S 0.4338(4) 0.4731(3) 0.5733(2) 0.0688(17) Uani 0.447(6) 1 d . . P A 2
O00A O 1.1940(2) 0.15992(14) 0.94204(11) 0.0470(9) Uani 1 1 d . . . . .
O00B O 1.1374(2) -0.16828(15) 0.97813(11) 0.0496(10) Uani 1 1 d . . . . .
O00C O 0.7006(2) 0.21515(14) 0.86680(12) 0.0496(10) Uani 1 1 d . . . . .
O00D O 1.2756(2) -0.00804(13) 1.09238(11) 0.0451(9) Uani 1 1 d . . . . .
O00E O 1.0101(2) 0.22794(14) 0.79356(11) 0.0472(9) Uani 1 1 d . . . . .
O00F O 1.0547(2) -0.00084(14) 0.82866(12) 0.0507(10) Uani 1 1 d . . . . .
O00G O 1.3051(2) 0.07454(14) 0.99949(11) 0.0468(9) Uani 1 1 d . . . . .
O00H O 0.8770(3) 0.26367(14) 0.86420(12) 0.0528(10) Uani 1 1 d . . . . .
O00I O 1.1712(3) -0.09045(16) 0.88703(12) 0.0552(11) Uani 1 1 d . . . . .
O00J O 0.5598(3) 0.37190(14) 0.74835(13) 0.0570(11) Uani 1 1 d . . . . .
N00K N 1.2490(3) -0.09077(15) 1.08841(13) 0.0414(10) Uani 1 1 d . . . . .
O00L O 0.8652(3) 0.38763(16) 0.68196(13) 0.0593(11) Uani 1 1 d . . . . .
N00M N 0.9926(2) 0.17327(16) 0.88779(13) 0.0391(10) Uani 1 1 d . . . . .
O00N O 0.7408(3) 0.42254(16) 0.74923(13) 0.0598(11) Uani 1 1 d . . . . .
N00O N 1.3133(2) -0.00754(16) 0.98569(13) 0.0389(10) Uani 1 1 d . . . . .
O00P O 0.8955(3) 0.30663(16) 0.58561(13) 0.0568(11) Uani 1 1 d . . . . .
N00Q N 1.2958(2) -0.05646(16) 1.04111(13) 0.0392(10) Uani 1 1 d . . . . .
O00T O 0.6073(3) 0.02966(16) 0.70729(14) 0.0637(12) Uani 1 1 d . . . . .
N00U N 0.8353(3) 0.11013(16) 0.86736(13) 0.0424(10) Uani 1 1 d . . . . .
O00V O 1.0323(3) 0.14063(15) 0.69826(13) 0.0612(12) Uani 1 1 d . . . . .
N00W N 0.8933(3) 0.17145(16) 0.91484(12) 0.0401(10) Uani 1 1 d . . . . .
N00X N 0.9371(3) 0.10992(15) 0.84195(13) 0.0391(10) Uani 1 1 d . . . . .
N00Y N 0.9035(3) 0.33303(16) 0.83198(13) 0.0431(10) Uani 1 1 d . . . . .
O00Z O 0.5843(3) 0.11372(16) 0.80004(14) 0.0628(12) Uani 1 1 d . . . . .
N010 N 0.8044(3) 0.33328(15) 0.86023(14) 0.0437(10) Uani 1 1 d . . . . .
N011 N 1.0609(3) 0.08352(16) 0.83637(13) 0.0408(10) Uani 1 1 d . . . . .
N012 N 1.2443(3) -0.12106(16) 0.99597(13) 0.0418(10) Uani 1 1 d . . . . .
N013 N 0.6254(3) 0.36158(17) 0.81198(15) 0.0468(11) Uani 1 1 d . . . . .
N014 N 1.1162(3) 0.14671(16) 0.88179(14) 0.0426(10) Uani 1 1 d . . . . .
O015 O 0.5932(3) 0.15997(16) 0.51889(14) 0.0641(12) Uani 1 1 d . . . . .
O016 O 0.7840(3) 0.21131(16) 0.52569(14) 0.0627(12) Uani 1 1 d . . . . .
N017 N 1.2632(3) -0.07357(17) 0.94087(13) 0.0409(10) Uani 1 1 d . . . . .
N018 N 1.1924(3) -0.15290(17) 1.04331(13) 0.0427(10) Uani 1 1 d . . . . .
N019 N 0.6821(3) 0.29907(17) 0.85807(15) 0.0488(12) Uani 1 1 d . . . . .
O01A O 0.4442(3) 0.27737(18) 0.68427(15) 0.0694(14) Uani 1 1 d . . . . .
N01B N 0.9705(3) 0.33817(18) 0.69613(15) 0.0515(12) Uani 1 1 d . . . . .
N01C N 0.9842(3) 0.28808(17) 0.64116(14) 0.0487(12) Uani 1 1 d . . . . .
N01D N 1.0274(3) 0.27399(18) 0.74021(14) 0.0490(12) Uani 1 1 d . . . . .
N01E N 1.2994(3) 0.04534(17) 0.93658(13) 0.0458(11) Uani 1 1 d . . . . .
O01F O 0.7486(3) -0.00106(16) 0.63292(16) 0.0711(14) Uani 1 1 d . . . . .
N01G N 0.7481(3) 0.39414(16) 0.81218(14) 0.0471(11) Uani 1 1 d . . . . .
N01I N 1.2415(3) -0.01939(18) 0.89263(14) 0.0501(12) Uani 1 1 d . . . . .
N01J N 0.5886(3) 0.24858(18) 0.83571(16) 0.0530(13) Uani 1 1 d . . . . .
N01K N 0.8515(3) 0.40174(18) 0.79006(15) 0.0512(12) Uani 1 1 d . . . . .
N01L N 1.1649(3) 0.04041(18) 0.85189(14) 0.0499(12) Uani 1 1 d . . . . .
N01M N 0.9863(3) 0.31068(17) 0.78934(14) 0.0487(11) Uani 1 1 d . . . . .
N01N N 1.0405(3) 0.22338(16) 0.68534(14) 0.0493(12) Uani 1 1 d . . . . .
N01O N 0.3412(3) 0.69106(19) 0.42877(15) 0.0551(13) Uani 1 1 d . . . . .
O01P O 0.4696(3) 0.1910(2) 0.59224(16) 0.0815(17) Uani 1 1 d . . . . .
N01Q N 0.5197(3) 0.18684(18) 0.79263(15) 0.0502(12) Uani 1 1 d . . . . .
N01R N 0.6239(4) 0.3512(2) 0.66498(15) 0.0585(14) Uani 1 1 d . . . . .
N01S N 1.2211(3) 0.10455(18) 0.89669(14) 0.0463(11) Uani 1 1 d . . . . .
O01U O 0.9301(3) 0.04155(18) 0.62772(16) 0.0784(15) Uani 1 1 d . . . . .
N01X N 0.9317(3) 0.37568(17) 0.74515(15) 0.0503(12) Uani 1 1 d . . . . .
N01Y N 0.4931(3) 0.13057(18) 0.74545(16) 0.0554(13) Uani 1 1 d . . . . .
C01Z C 0.9677(3) 0.18242(18) 0.92153(15) 0.0372(11) Uani 1 1 d . . . . .
N020 N 0.8975(3) 0.17485(18) 0.54995(17) 0.0592(14) Uani 1 1 d . . . . .
N021 N 0.6371(3) 0.02821(19) 0.59831(18) 0.0621(15) Uani 1 1 d . . . . .
N023 N 0.6770(3) 0.09568(19) 0.52857(17) 0.0600(14) Uani 1 1 d . . . . .
C024 C 1.2728(3) -0.04721(19) 1.07600(15) 0.0390(11) Uani 1 1 d . . . . .
C025 C 0.9343(3) 0.15967(18) 0.85531(15) 0.0375(11) Uani 1 1 d . . . . .
H025 H 0.929919 0.183584 0.833200 0.045 Uiso 1 1 calc R . . . .
N026 N 0.5535(3) 0.04687(19) 0.64256(16) 0.0611(15) Uani 1 1 d . . . . .
N027 N 0.5048(3) 0.0797(2) 0.69011(17) 0.0632(15) Uani 1 1 d . . . . .
N028 N 0.9679(3) 0.23660(18) 0.59070(15) 0.0515(12) Uani 1 1 d . . . . .
N029 N 0.4403(3) 0.1955(2) 0.70026(18) 0.0608(15) Uani 1 1 d . . . . .
N02A N 0.7991(3) 0.12730(19) 0.52826(17) 0.0593(14) Uani 1 1 d . . . . .
N02B N 0.5741(4) 0.0898(2) 0.55184(18) 0.0645(15) Uani 1 1 d . . . . .
N02C N 0.5320(3) 0.31084(19) 0.78880(18) 0.0601(15) Uani 1 1 d . . . . .
C02D C 0.8051(3) 0.38287(18) 0.84621(16) 0.0428(12) Uani 1 1 d . . . . .
H02D H 0.806425 0.407397 0.867685 0.051 Uiso 1 1 calc R . . . .
C02E C 0.8631(3) 0.16001(18) 0.87381(14) 0.0379(11) Uani 1 1 d . . . . .
H02E H 0.825533 0.184802 0.861195 0.045 Uiso 1 1 calc R . . . .
N02F N 1.0182(3) 0.17047(19) 0.63555(16) 0.0575(13) Uani 1 1 d . . . . .
C02G C 1.2608(3) -0.13214(18) 1.06444(15) 0.0377(11) Uani 1 1 d . . . . .
H02G H 1.294576 -0.157357 1.079559 0.045 Uiso 1 1 calc R . . . .
N02H N 0.4613(3) 0.2503(2) 0.74840(18) 0.0642(16) Uani 1 1 d . . . . .
C02I C 1.1541(3) -0.1913(2) 1.05977(16) 0.0465(13) Uani 1 1 d . . . . .
H02A H 1.191188 -0.213940 1.075088 0.056 Uiso 1 1 calc R . . . .
H02B H 1.122962 -0.210323 1.038291 0.056 Uiso 1 1 calc R . . . .
C02J C 0.4104(4) -0.0276(2) 0.68985(19) 0.073(2) Uani 1 1 d D U . . .
O02K O 0.4403(3) -0.0423(2) 0.66337(18) 0.109(2) Uani 1 1 d D U . . .
C02L C 1.2956(3) -0.1075(2) 1.03205(16) 0.0417(12) Uani 1 1 d . . . . .
H02L H 1.347167 -0.119938 1.032412 0.050 Uiso 1 1 calc R . . . .
C02M C 0.8782(3) 0.08268(19) 0.84835(15) 0.0433(13) Uani 1 1 d . . . . .
C02N C 1.3046(3) 0.0409(2) 0.97656(16) 0.0409(12) Uani 1 1 d . . . . .
C02O C 1.1779(3) 0.13860(19) 0.91039(16) 0.0426(12) Uani 1 1 d . . . . .
N02P N 0.7357(4) 0.0312(2) 0.5705(2) 0.0704(16) Uani 1 1 d . . . . .
N02Q N 0.4513(3) 0.1444(2) 0.64552(18) 0.0644(15) Uani 1 1 d . . . . .
N02R N 0.4910(4) 0.1074(2) 0.59624(18) 0.0693(16) Uani 1 1 d . . . . .
C02S C 0.8639(3) 0.30538(19) 0.85380(17) 0.0463(13) Uani 1 1 d . . . . .
C02T C 1.3431(3) -0.0228(2) 1.02570(15) 0.0403(12) Uani 1 1 d . . . . .
H02C H 1.392391 -0.038372 1.026745 0.048 Uiso 1 1 calc R . . . .
H02F H 1.351073 0.006674 1.042667 0.048 Uiso 1 1 calc R . . . .
C02U C 1.1863(3) -0.1496(2) 1.00312(17) 0.0477(13) Uani 1 1 d . . . . .
C02V C 1.1165(3) 0.1211(2) 0.84598(16) 0.0426(12) Uani 1 1 d . . . . .
H02V H 1.116824 0.143903 0.823547 0.051 Uiso 1 1 calc R . . . .
C02W C 1.2196(3) -0.0631(2) 0.90447(16) 0.0443(13) Uani 1 1 d . . . . .
C02X C 0.6617(3) 0.2502(2) 0.85448(17) 0.0462(13) Uani 1 1 d . . . . .
C02Y C 1.1903(3) 0.0902(2) 0.85665(15) 0.0402(11) Uani 1 1 d . . . . .
H02Y H 1.225347 0.098133 0.838841 0.048 Uiso 1 1 calc R . . . .
C02Z C 0.7774(4) 0.40761(19) 0.78041(17) 0.0453(13) Uani 1 1 d . . . . .
C030 C 1.0661(3) 0.18788(19) 0.88295(16) 0.0395(11) Uani 1 1 d . . . . .
H03M H 1.088323 0.209780 0.904879 0.047 Uiso 1 1 calc R . . . .
H03N H 1.061394 0.206804 0.858314 0.047 Uiso 1 1 calc R . . . .
C032 C 1.3219(3) -0.0375(2) 0.95198(16) 0.0427(12) Uani 1 1 d . . . . .
H032 H 1.372728 -0.052576 0.955634 0.051 Uiso 1 1 calc R . . . .
N033 N 0.9552(4) 0.10829(19) 0.59116(18) 0.0643(15) Uani 1 1 d . . . . .
C034 C 0.7606(3) 0.0966(2) 0.87097(15) 0.0420(12) Uani 1 1 d . . . . .
H03O H 0.747226 0.065346 0.856822 0.050 Uiso 1 1 calc R . . . .
H03P H 0.725440 0.121984 0.858046 0.050 Uiso 1 1 calc R . . . .
C035 C 1.3080(3) -0.0004(2) 0.91811(16) 0.0432(12) Uani 1 1 d . . . . .
H035 H 1.351040 0.000629 0.904360 0.052 Uiso 1 1 calc R . . . .
C036 C 0.9176(4) 0.3689(2) 0.70527(19) 0.0514(14) Uani 1 1 d . . . . .
C037 C 0.8788(3) 0.38424(19) 0.82884(17) 0.0458(13) Uani 1 1 d . . . . .
H037 H 0.917233 0.406721 0.844062 0.055 Uiso 1 1 calc R . . . .
C038 C 1.0887(4) 0.0373(2) 0.83813(16) 0.0456(13) Uani 1 1 d . . . . .
C039 C 1.0075(3) 0.2671(2) 0.77678(16) 0.0425(12) Uani 1 1 d . . . . .
N03A N 0.8603(3) 0.0596(2) 0.56708(19) 0.0680(16) Uani 1 1 d . . . . .
C03B C 1.2661(3) -0.1209(2) 0.95830(16) 0.0446(12) Uani 1 1 d . . . . .
H03Q H 1.317653 -0.133822 0.961565 0.053 Uiso 1 1 calc R . . . .
H03R H 1.232818 -0.143292 0.940357 0.053 Uiso 1 1 calc R . . . .
C03C C 0.4378(4) 0.5808(2) 0.50769(19) 0.0520(15) Uani 1 1 d . . . . .
C03D C 0.9861(3) 0.0947(2) 0.81635(16) 0.0443(13) Uani 1 1 d . . . . .
H03S H 0.964567 0.065399 0.801546 0.053 Uiso 1 1 calc R . . . .
H03V H 0.988236 0.121199 0.797136 0.053 Uiso 1 1 calc R . . . .
C03E C 0.5722(3) 0.3510(2) 0.7798(2) 0.0515(15) Uani 1 1 d . . . . .
C03F C 1.2958(3) 0.0918(2) 0.91693(17) 0.0465(13) Uani 1 1 d . . . . .
H03W H 1.329129 0.090944 0.897758 0.056 Uiso 1 1 calc R . . . .
H03Y H 1.314524 0.117634 0.936426 0.056 Uiso 1 1 calc R . . . .
C03G C 0.4047(4) 0.6183(2) 0.47984(18) 0.0548(15) Uani 1 1 d . . . . .
C03I C 0.9986(4) 0.3503(2) 0.76476(18) 0.0509(14) Uani 1 1 d . . . . .
H03I H 1.036090 0.373904 0.779274 0.061 Uiso 1 1 calc R . . . .
C03J C 0.9783(3) 0.3191(2) 0.82924(17) 0.0501(14) Uani 1 1 d . . . . .
H03A H 0.992154 0.288804 0.844682 0.060 Uiso 1 1 calc R . . . .
H03B H 1.013342 0.345266 0.840880 0.060 Uiso 1 1 calc R . . . .
C03K C 1.0277(3) 0.3258(2) 0.73071(18) 0.0488(13) Uani 1 1 d . . . . .
H03K H 1.078346 0.337855 0.728572 0.059 Uiso 1 1 calc R . . . .
C03L C 0.5210(4) 0.5317(2) 0.54663(19) 0.0558(16) Uani 1 1 d . . . . .
C03O C 0.5358(4) 0.4667(2) 0.58892(18) 0.0529(15) Uani 1 1 d . . . . .
C03P C 0.6723(3) 0.40449(19) 0.81445(17) 0.0461(13) Uani 1 1 d . . . . .
H03C H 0.650840 0.427154 0.792912 0.055 Uiso 1 1 calc R . . . .
H03D H 0.671748 0.421474 0.839519 0.055 Uiso 1 1 calc R . . . .
C03Q C 0.9440(4) 0.2792(2) 0.60410(18) 0.0529(15) Uani 1 1 d . . . . .
C03R C 0.6120(4) 0.1199(2) 0.5318(2) 0.0621(18) Uani 1 1 d . . . . .
C03S C 0.9015(4) 0.4164(2) 0.76414(19) 0.0542(15) Uani 1 1 d . . . . .
H03E H 0.874015 0.438454 0.743654 0.065 Uiso 1 1 calc R . . . .
H03F H 0.943600 0.435274 0.779602 0.065 Uiso 1 1 calc R . . . .
C03T C 0.6196(3) 0.3316(2) 0.84577(18) 0.0499(14) Uani 1 1 d . . . . .
H03T H 0.608891 0.351751 0.868001 0.060 Uiso 1 1 calc R . . . .
C03U C 0.4346(3) 0.1670(2) 0.73482(19) 0.0541(15) Uani 1 1 d . . . . .
H03U H 0.383731 0.152535 0.732912 0.065 Uiso 1 1 calc R . . . .
C03V C 0.7516(3) 0.3150(2) 0.88214(17) 0.0476(13) Uani 1 1 d . . . . .
H03G H 0.740973 0.341139 0.900010 0.057 Uiso 1 1 calc R . . . .
H03H H 0.774344 0.287164 0.898491 0.057 Uiso 1 1 calc R . . . .
C03W C 0.5370(4) 0.1408(2) 0.7814(2) 0.0564(16) Uani 1 1 d . . . . .
C03X C 1.0446(4) 0.2539(2) 0.65148(18) 0.0513(14) Uani 1 1 d . . . . .
H03X H 1.094221 0.270483 0.654487 0.062 Uiso 1 1 calc R . . . .
C03Y C 0.4160(4) 0.6873(2) 0.43865(19) 0.0558(15) Uani 1 1 d . . . . .
H03Z H 0.446287 0.709670 0.427866 0.067 Uiso 1 1 calc R . . . .
C03Z C 0.5913(4) 0.0089(2) 0.6244(2) 0.0609(18) Uani 1 1 d . . . . .
H03J H 0.623290 -0.010532 0.645279 0.073 Uiso 1 1 calc R . . . .
H03L H 0.553392 -0.013469 0.609426 0.073 Uiso 1 1 calc R . . . .
C041 C 0.5446(4) 0.2035(2) 0.83278(19) 0.0553(16) Uani 1 1 d . . . . .
H04A H 0.575089 0.177378 0.848027 0.066 Uiso 1 1 calc R . . . .
H04B H 0.500429 0.209049 0.844639 0.066 Uiso 1 1 calc R . . . .
C042 C 0.3063(4) 0.7307(2) 0.40515(19) 0.0585(17) Uani 1 1 d . . . . .
C044 C 0.5593(4) 0.0501(2) 0.6822(2) 0.0583(17) Uani 1 1 d . . . . .
C045 C 1.0322(4) 0.2166(2) 0.61712(19) 0.0520(14) Uani 1 1 d . . . . .
H045 H 1.076622 0.214386 0.604516 0.062 Uiso 1 1 calc R . . . .
C047 C 0.5653(4) 0.4273(2) 0.61521(18) 0.0565(16) Uani 1 1 d . . . . .
C048 C 1.0293(4) 0.1744(2) 0.6756(2) 0.0551(15) Uani 1 1 d . . . . .
C049 C 1.0733(3) 0.2381(2) 0.72494(18) 0.0508(14) Uani 1 1 d . . . . .
H04C H 1.123280 0.252307 0.725400 0.061 Uiso 1 1 calc R . . . .
H04D H 1.079763 0.208855 0.742119 0.061 Uiso 1 1 calc R . . . .
C04A C 0.4487(4) 0.6521(3) 0.46385(18) 0.0572(16) Uani 1 1 d . . . . .
H04T H 0.501556 0.650088 0.470739 0.069 Uiso 1 1 calc R . . . .
C04D C 0.6526(4) 0.3086(3) 0.68911(19) 0.0623(18) Uani 1 1 d . . . . .
C04E C 0.9890(4) 0.3372(2) 0.65747(18) 0.0552(16) Uani 1 1 d . . . . .
H04E H 0.954367 0.359025 0.639704 0.066 Uiso 1 1 calc R . . . .
H04F H 1.040287 0.349893 0.659258 0.066 Uiso 1 1 calc R . . . .
C04G C 0.9427(4) 0.2189(2) 0.5514(2) 0.0571(16) Uani 1 1 d . . . . .
H04G H 0.986574 0.211841 0.539684 0.068 Uiso 1 1 calc R . . . .
H04H H 0.913032 0.244837 0.535551 0.068 Uiso 1 1 calc R . . . .
C04H C 0.4529(4) 0.2052(2) 0.76797(19) 0.0554(16) Uani 1 1 d . . . . .
H04I H 0.411512 0.207578 0.782768 0.066 Uiso 1 1 calc R . . . .
C04J C 0.4470(3) 0.2445(3) 0.7084(2) 0.0621(18) Uani 1 1 d . . . . .
C04K C 0.5550(4) 0.2965(2) 0.82930(19) 0.0549(16) Uani 1 1 d . . . . .
H04K H 0.513068 0.300233 0.843633 0.066 Uiso 1 1 calc R . . . .
C04L C 1.2152(4) -0.0016(2) 0.85310(17) 0.0560(16) Uani 1 1 d . . . . .
H04Q H 1.188692 -0.028399 0.836797 0.067 Uiso 1 1 calc R . . . .
H04R H 1.258579 0.008061 0.841766 0.067 Uiso 1 1 calc R . . . .
C04M C 1.0226(5) 0.1233(2) 0.6161(2) 0.0647(19) Uani 1 1 d . . . . .
H04J H 1.062146 0.125355 0.600521 0.078 Uiso 1 1 calc R . . . .
H04L H 1.037713 0.097907 0.636477 0.078 Uiso 1 1 calc R . . . .
C04O C 0.6698(4) 0.3842(2) 0.6527(2) 0.0631(17) Uani 1 1 d . . . . .
H04U H 0.722327 0.380540 0.661018 0.076 Uiso 1 1 calc R . . . .
C04P C 0.8228(4) 0.1750(2) 0.53370(19) 0.0550(15) Uani 1 1 d . . . . .
C04Q C 0.4599(4) 0.2976(2) 0.7663(2) 0.070(2) Uani 1 1 d . . . . .
H04M H 0.423121 0.297315 0.783636 0.084 Uiso 1 1 calc R . . . .
H04N H 0.443764 0.322529 0.745656 0.084 Uiso 1 1 calc R . . . .
C04S C 0.9292(4) 0.1264(2) 0.5521(2) 0.0610(17) Uani 1 1 d . . . . .
H04S H 0.968475 0.123617 0.535941 0.073 Uiso 1 1 calc R . . . .
C04T C 0.7115(4) 0.0181(2) 0.6036(2) 0.069(2) Uani 1 1 d . . . . .
C04U C 0.5187(4) 0.3930(3) 0.6286(2) 0.0595(16) Uani 1 1 d . . . . .
H04V H 0.466023 0.395572 0.620483 0.071 Uiso 1 1 calc R . . . .
C04V C 0.6433(4) 0.4214(3) 0.62950(19) 0.0586(16) Uani 1 1 d . . . . .
H04X H 0.677020 0.444548 0.622300 0.070 Uiso 1 1 calc R . . . .
C04W C 0.6766(4) 0.0451(2) 0.5392(2) 0.0597(17) Uani 1 1 d . . . . .
H04W H 0.673439 0.023113 0.515936 0.072 Uiso 1 1 calc R . . . .
C04X C 0.4858(4) 0.0827(3) 0.7289(2) 0.0648(18) Uani 1 1 d . . . . .
H04O H 0.433688 0.071531 0.726949 0.078 Uiso 1 1 calc R . . . .
H04P H 0.518570 0.060100 0.746891 0.078 Uiso 1 1 calc R . . . .
C04Z C 0.5493(5) 0.3559(3) 0.6534(2) 0.0655(18) Uani 1 1 d . . . . .
H04Z H 0.517248 0.333182 0.662549 0.079 Uiso 1 1 calc R . . . .
C051 C 0.6054(4) 0.0409(2) 0.5579(2) 0.0631(18) Uani 1 1 d . . . . .
H051 H 0.569946 0.015271 0.544645 0.076 Uiso 1 1 calc R . . . .
C052 C 0.4708(5) 0.1518(3) 0.6093(2) 0.071(2) Uani 1 1 d . . . . .
C053 C 0.4511(4) 0.0925(3) 0.6545(2) 0.0662(19) Uani 1 1 d . . . . .
H053 H 0.399773 0.080615 0.655585 0.079 Uiso 1 1 calc R . . . .
C054 C 0.4983(4) 0.0996(3) 0.5558(2) 0.070(2) Uani 1 1 d . . . . .
H05A H 0.466283 0.071698 0.544855 0.085 Uiso 1 1 calc R . . . .
H05B H 0.479950 0.129125 0.540269 0.085 Uiso 1 1 calc R . . . .
C055 C 0.3278(4) 0.6233(3) 0.4688(2) 0.0663(18) Uani 1 1 d . . . . .
H055 H 0.295934 0.601269 0.478695 0.080 Uiso 1 1 calc R . . . .
C056 C 0.2980(4) 0.6596(3) 0.4438(2) 0.0635(17) Uani 1 1 d . . . . .
H056 H 0.245265 0.662743 0.436787 0.076 Uiso 1 1 calc R . . . .
C058 C 0.7068(5) 0.2301(3) 0.7347(2) 0.070(2) Uani 1 1 d . . . . .
C059 C 0.4053(4) 0.1793(3) 0.6610(2) 0.0665(19) Uani 1 1 d . . . . .
H05C H 0.356507 0.164019 0.661757 0.080 Uiso 1 1 calc R . . . .
H05D H 0.396138 0.208018 0.643333 0.080 Uiso 1 1 calc R . . . .
C05A C 0.4815(4) 0.0672(3) 0.6216(2) 0.0627(18) Uani 1 1 d . . . . .
H05E H 0.447013 0.041447 0.607818 0.075 Uiso 1 1 calc R . . . .
C05B C 0.8600(4) 0.0924(2) 0.5360(2) 0.0602(17) Uani 1 1 d . . . . .
H05F H 0.865934 0.074884 0.511540 0.072 Uiso 1 1 calc R . . . .
C05C C 0.2402(4) 0.7226(3) 0.3782(2) 0.0677(19) Uani 1 1 d . . . . .
H05K H 0.219345 0.690581 0.374789 0.081 Uiso 1 1 calc R . . . .
C05D C 0.8087(4) 0.0182(2) 0.5645(3) 0.070(2) Uani 1 1 d . . . . .
H05G H 0.803742 0.002836 0.538348 0.084 Uiso 1 1 calc R . . . .
H05H H 0.830398 -0.006594 0.584338 0.084 Uiso 1 1 calc R . . . .
C05E C 0.6163(4) 0.2640(3) 0.6815(2) 0.0650(18) Uani 1 1 d . . . . .
H05L H 0.573817 0.260952 0.660916 0.078 Uiso 1 1 calc R . . . .
C05F C 0.7273(4) 0.1146(3) 0.5044(2) 0.0685(19) Uani 1 1 d . . . . .
H05I H 0.734295 0.089452 0.484937 0.082 Uiso 1 1 calc R . . . .
H05J H 0.704891 0.143949 0.489983 0.082 Uiso 1 1 calc R . . . .
C05G C 0.9141(5) 0.0675(2) 0.5985(2) 0.069(2) Uani 1 1 d . . . . .
C05I C 0.2377(5) 0.8080(3) 0.3625(2) 0.076(2) Uani 1 1 d . . . . .
C05J C 0.3364(6) 0.7769(3) 0.4089(2) 0.083(3) Uani 1 1 d . . . . .
H05M H 0.381493 0.782436 0.427382 0.100 Uiso 1 1 calc R . . . .
C05K C 0.6433(4) 0.2238(3) 0.7048(2) 0.0682(19) Uani 1 1 d . . . . .
H05N H 0.619324 0.192759 0.700437 0.082 Uiso 1 1 calc R . . . .
C05L C 0.7126(5) 0.3132(3) 0.7185(2) 0.084(3) Uani 1 1 d . . . . .
H05O H 0.736513 0.344143 0.723716 0.101 Uiso 1 1 calc R . . . .
C05M C 0.3040(6) 0.8142(3) 0.3875(3) 0.091(3) Uani 1 1 d . . . . .
H05P H 0.327555 0.845426 0.389685 0.109 Uiso 1 1 calc R . . . .
C05N C 0.4546(4) 0.5164(3) 0.5507(2) 0.069(2) Uani 1 1 d . . . . .
C05R C 0.7393(6) 0.2729(3) 0.7410(2) 0.086(3) Uani 1 1 d . . . . .
H05R H 0.782146 0.276354 0.761357 0.103 Uiso 1 1 calc R . . . .
O05X O 0.3778(7) 0.1045(4) 0.8127(3) 0.182(4) Uani 1 1 d D U . . .
C6 C 0.2049(5) 0.7617(3) 0.3564(2) 0.078(2) Uani 1 1 d . . . . .
H6 H 0.159705 0.756984 0.337832 0.094 Uiso 1 1 calc R . . . .
C20 C 0.3950(9) 0.1366(5) 0.8405(3) 0.195(8) Uani 1 1 d D U . . .
I15 I 0.1725(2) 0.86392(15) 0.32867(13) 0.1288(14) Uani 0.447(6) 1 d . . P A 1
I18 I 0.7520(3) 0.17314(18) 0.76861(12) 0.153(2) Uani 0.447(6) 1 d . . P A 1
H20A H 0.428250 0.133512 0.862577 0.230 Uiso 1 1 d DR . . . .
H20B H 0.387271 0.163922 0.857797 0.230 Uiso 1 1 d DR . . . .
H02H H 0.425130 -0.050338 0.707757 0.230 Uiso 1 1 d DR . . . .
H02I H 0.372671 -0.009148 0.696077 0.230 Uiso 1 1 d DR . . . .
N1 N 0.4688(10) 0.4742(6) 0.5812(4) 0.055(4) Uani 0.553(6) 1 d . . P A 1
N2 N 0.5056(9) 0.5733(6) 0.5197(5) 0.057(4) Uani 0.553(6) 1 d . . P A 1
N6 N 0.4020(12) 0.5519(7) 0.5230(5) 0.063(4) Uani 0.447(6) 1 d . . P A 2
N0 N 0.5753(12) 0.4969(6) 0.5730(6) 0.041(5) Uani 0.447(6) 1 d . . P A 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'
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C03L S003 C03O 83.8(4) . . ?
C05N S004 C03C 82.2(4) . . ?
C03L S006 C03C 81.1(4) . . ?
C05N S009 C03O 83.1(5) . . ?
C024 N00K C02G 113.8(4) . . ?
C024 N00K C034 120.4(4) . 3_757 ?
C02G N00K C034 122.2(4) . 3_757 ?
C01Z N00M C025 113.6(5) . . ?
C01Z N00M C030 121.9(4) . . ?
C025 N00M C030 122.7(5) . . ?
C02N N00O C02T 120.4(5) . . ?
C02N N00O C032 112.4(4) . . ?
C02T N00O C032 121.9(4) . . ?
C024 N00Q C02L 112.5(4) . . ?
C024 N00Q C02T 121.5(5) . . ?
C02L N00Q C02T 121.1(5) . . ?
C02M N00U C02E 112.1(5) . . ?
C02M N00U C034 123.6(5) . . ?
C034 N00U C02E 122.2(5) . . ?
C01Z N00W C02E 112.5(4) . . ?
C01Z N00W C02I 120.4(4) . 3_757 ?
C02E N00W C02I 121.2(5) . 3_757 ?
C025 N00X C03D 122.4(4) . . ?
C02M N00X C025 112.4(4) . . ?
C02M N00X C03D 123.6(4) . . ?
C02S N00Y C037 112.1(5) . . ?
C02S N00Y C03J 120.3(5) . . ?
C03J N00Y C037 121.9(5) . . ?
C02S N010 C02D 113.6(5) . . ?
C02S N010 C03V 122.1(5) . . ?
C03V N010 C02D 124.1(5) . . ?
C02V N011 C03D 121.4(4) . . ?
C038 N011 C02V 114.3(5) . . ?
C038 N011 C03D 122.1(5) . . ?
C02U N012 C02L 111.8(5) . . ?
C02U N012 C03B 121.9(5) . . ?
C03B N012 C02L 122.4(5) . . ?
C03E N013 C03P 122.7(5) . . ?
C03E N013 C03T 113.0(5) . . ?
C03P N013 C03T 123.2(5) . . ?
C02O N014 C02V 114.2(5) . . ?
C02O N014 C030 122.5(5) . . ?
C02V N014 C030 120.9(4) . . ?
C02W N017 C032 111.3(5) . . ?
C02W N017 C03B 122.9(5) . . ?
C03B N017 C032 122.6(5) . . ?
C02G N018 C02I 121.8(4) . . ?
C02U N018 C02G 112.2(5) . . ?
C02U N018 C02I 120.2(5) . . ?
C02X N019 C03T 112.5(5) . . ?
C02X N019 C03V 122.3(5) . . ?
C03V N019 C03T 122.7(5) . . ?
C036 N01B C03K 111.8(5) . . ?
C036 N01B C04E 122.3(5) . . ?
C04E N01B C03K 119.8(5) . . ?
C03Q N01C C03X 111.2(5) . . ?
C03Q N01C C04E 120.6(5) . . ?
C03X N01C C04E 121.3(6) . . ?
C039 N01D C03K 110.5(5) . . ?
C039 N01D C049 120.9(5) . . ?
C03K N01D C049 122.8(5) . . ?
C02N N01E C035 112.8(4) . . ?
C02N N01E C03F 123.0(5) . . ?
C035 N01E C03F 123.7(5) . . ?
C02Z N01G C02D 112.6(5) . . ?
C02Z N01G C03P 122.0(5) . . ?
C03P N01G C02D 122.9(5) . . ?
C02W N01I C035 113.1(4) . . ?
C02W N01I C04L 121.7(5) . . ?
C04L N01I C035 122.7(5) . . ?
C02X N01J C041 122.2(5) . . ?
C02X N01J C04K 112.9(5) . . ?
C04K N01J C041 122.7(5) . . ?
C02Z N01K C037 115.0(5) . . ?
C02Z N01K C03S 122.6(5) . . ?
C037 N01K C03S 122.1(5) . . ?
C02Y N01L C04L 123.4(5) . . ?
C038 N01L C02Y 112.3(5) . . ?
C038 N01L C04L 123.0(5) . . ?
C039 N01M C03I 112.6(5) . . ?
C039 N01M C03J 122.8(5) . . ?
C03I N01M C03J 121.1(5) . . ?
C048 N01N C03X 112.4(5) . . ?
C048 N01N C049 121.1(5) . . ?
C049 N01N C03X 122.3(5) . . ?
C03Y N01O C042 121.2(6) . . ?
C056 N01O C03Y 120.0(6) . . ?
C056 N01O C042 118.6(6) . . ?
C03W N01Q C041 121.0(5) . . ?
C03W N01Q C04H 111.5(5) . . ?
C04H N01Q C041 122.1(6) . . ?
C04O N01R C04D 122.1(7) . . ?
C04Z N01R C04D 118.1(6) . . ?
C04Z N01R C04O 119.7(6) . . ?
C02O N01S C02Y 112.3(4) . . ?
C02O N01S C03F 123.3(5) . . ?
C03F N01S C02Y 123.4(5) . . ?
C036 N01X C03I 112.4(5) . . ?
C036 N01X C03S 123.4(5) . . ?
C03I N01X C03S 120.7(5) . . ?
C03W N01Y C03U 111.1(6) . . ?
C03W N01Y C04X 123.0(5) . . ?
C04X N01Y C03U 121.4(5) . . ?
O008 C01Z N00M 125.4(5) . . ?
O008 C01Z N00W 126.8(5) . . ?
N00W C01Z N00M 107.8(4) . . ?
C04P N020 C04G 121.7(5) . . ?
C04P N020 C04S 112.5(5) . . ?
C04S N020 C04G 122.4(6) . . ?
C03Z N021 C051 121.7(6) . . ?
C04T N021 C03Z 121.8(6) . . ?
C04T N021 C051 111.8(7) . . ?
C03R N023 C04W 113.0(6) . . ?
C03R N023 C05F 122.0(6) . . ?
C04W N023 C05F 121.7(6) . . ?
O00D C024 N00K 127.4(5) . . ?
O00D C024 N00Q 125.7(5) . . ?
N00K C024 N00Q 106.9(4) . . ?
N00M C025 N00X 115.4(4) . . ?
N00M C025 H025 111.6 . . ?
N00M C025 C02E 102.8(4) . . ?
N00X C025 H025 111.6 . . ?
N00X C025 C02E 103.0(4) . . ?
C02E C025 H025 111.6 . . ?
C03Z N026 C05A 120.3(5) . . ?
C044 N026 C03Z 122.4(5) . . ?
C044 N026 C05A 110.8(6) . . ?
C044 N027 C04X 122.9(5) . . ?
C044 N027 C053 111.5(6) . . ?
C053 N027 C04X 121.7(6) . . ?
C03Q N028 C045 112.4(5) . . ?
C03Q N028 C04G 123.5(5) . . ?
C04G N028 C045 122.9(5) . . ?
C03U N029 C059 121.6(6) . . ?
C04J N029 C03U 111.7(6) . . ?
C04J N029 C059 119.8(5) . . ?
C04P N02A C05B 112.8(6) . . ?
C04P N02A C05F 122.1(5) . . ?
C05F N02A C05B 121.5(5) . . ?
C03R N02B C051 113.8(6) . . ?
C03R N02B C054 122.5(6) . . ?
C054 N02B C051 121.0(6) . . ?
C03E N02C C04K 111.7(5) . . ?
C03E N02C C04Q 123.0(5) . . ?
C04Q N02C C04K 121.3(6) . . ?
N010 C02D N01G 115.1(4) . . ?
N010 C02D H02D 112.1 . . ?
N010 C02D C037 102.6(4) . . ?
N01G C02D H02D 112.1 . . ?
N01G C02D C037 102.2(4) . . ?
C037 C02D H02D 112.1 . . ?
N00U C02E N00W 113.8(4) . . ?
N00U C02E C025 103.0(4) . . ?
N00U C02E H02E 112.2 . . ?
N00W C02E C025 102.8(4) . . ?
N00W C02E H02E 112.2 . . ?
C025 C02E H02E 112.2 . . ?
C045 N02F C04M 121.6(5) . . ?
C048 N02F C045 112.1(5) . . ?
C048 N02F C04M 121.9(5) . . ?
N00K C02G H02G 112.4 . . ?
N00K C02G C02L 102.2(4) . . ?
N018 C02G N00K 112.8(5) . . ?
N018 C02G H02G 112.4 . . ?
N018 C02G C02L 103.9(4) . . ?
C02L C02G H02G 112.4 . . ?
C04H N02H C04Q 123.6(7) . . ?
C04J N02H C04H 111.6(6) . . ?
C04J N02H C04Q 121.9(6) . . ?
N00W C02I H02A 109.3 3_757 . ?
N00W C02I H02B 109.3 3_757 . ?
N018 C02I N00W 111.4(4) . 3_757 ?
N018 C02I H02A 109.3 . . ?
N018 C02I H02B 109.3 . . ?
H02A C02I H02B 108.0 . . ?
O02K C02J H02H 100.4 . . ?
O02K C02J H02I 145.9 . . ?
H02H C02J H02I 111.0 . . ?
N00Q C02L N012 114.2(4) . . ?
N00Q C02L C02G 104.2(4) . . ?
N00Q C02L H02L 111.5 . . ?
N012 C02L C02G 103.4(4) . . ?
N012 C02L H02L 111.5 . . ?
C02G C02L H02L 111.5 . . ?
O007 C02M N00U 126.1(6) . . ?
O007 C02M N00X 124.4(5) . . ?
N00U C02M N00X 109.5(4) . . ?
O00G C02N N00O 126.5(5) . . ?
O00G C02N N01E 125.9(5) . . ?
N00O C02N N01E 107.5(5) . . ?
O00A C02O N014 126.4(5) . . ?
O00A C02O N01S 125.7(5) . . ?
N014 C02O N01S 107.9(5) . . ?
C04T N02P C04W 113.1(7) . . ?
C04T N02P C05D 121.8(6) . . ?
C04W N02P C05D 122.7(7) . . ?
C052 N02Q C053 110.5(7) . . ?
C052 N02Q C059 121.1(6) . . ?
C059 N02Q C053 122.4(6) . . ?
C052 N02R C054 122.2(6) . . ?
C052 N02R C05A 113.3(6) . . ?
C05A N02R C054 121.8(7) . . ?
O00H C02S N00Y 126.1(6) . . ?
O00H C02S N010 126.0(6) . . ?
N00Y C02S N010 107.9(4) . . ?
N00O C02T H02C 108.8 . . ?
N00O C02T H02F 108.8 . . ?
N00Q C02T N00O 113.7(4) . . ?
N00Q C02T H02C 108.8 . . ?
N00Q C02T H02F 108.8 . . ?
H02C C02T H02F 107.7 . . ?
O00B C02U N012 125.8(6) . . ?
O00B C02U N018 126.0(6) . . ?
N012 C02U N018 108.2(5) . . ?
N011 C02V H02V 112.2 . . ?
N011 C02V C02Y 102.0(4) . . ?
N014 C02V N011 115.2(5) . . ?
N014 C02V H02V 112.2 . . ?
N014 C02V C02Y 102.0(4) . . ?
C02Y C02V H02V 112.2 . . ?
O00I C02W N017 123.7(6) . . ?
O00I C02W N01I 128.2(5) . . ?
N01I C02W N017 108.1(5) . . ?
O00C C02X N019 126.7(6) . . ?
O00C C02X N01J 126.1(5) . . ?
N01J C02X N019 107.2(5) . . ?
N01L C02Y N01S 114.9(5) . . ?
N01L C02Y C02V 103.7(4) . . ?
N01L C02Y H02Y 111.4 . . ?
N01S C02Y C02V 103.5(4) . . ?
N01S C02Y H02Y 111.4 . . ?
C02V C02Y H02Y 111.4 . . ?
O00N C02Z N01G 124.9(6) . . ?
O00N C02Z N01K 127.3(6) . . ?
N01K C02Z N01G 107.7(5) . . ?
N00M C030 N014 113.4(4) . . ?
N00M C030 H03M 108.9 . . ?
N00M C030 H03N 108.9 . . ?
N014 C030 H03M 108.9 . . ?
N014 C030 H03N 108.9 . . ?
H03M C030 H03N 107.7 . . ?
N00O C032 H032 112.0 . . ?
N00O C032 C035 102.6(4) . . ?
N017 C032 N00O 113.5(5) . . ?
N017 C032 H032 112.0 . . ?
N017 C032 C035 104.0(4) . . ?
C035 C032 H032 112.0 . . ?
C04M N033 C04S 124.2(6) . . ?
C05G N033 C04M 123.5(6) . . ?
C05G N033 C04S 111.2(6) . . ?
N00K C034 H03O 108.7 3_757 . ?
N00K C034 H03P 108.7 3_757 . ?
N00U C034 N00K 114.2(4) . 3_757 ?
N00U C034 H03O 108.7 . . ?
N00U C034 H03P 108.7 . . ?
H03O C034 H03P 107.6 . . ?
N01E C035 N01I 115.7(5) . . ?
N01E C035 C032 104.3(4) . . ?
N01E C035 H035 111.1 . . ?
N01I C035 C032 102.9(5) . . ?
N01I C035 H035 111.1 . . ?
C032 C035 H035 111.1 . . ?
O00L C036 N01B 126.4(6) . . ?
O00L C036 N01X 125.0(6) . . ?
N01B C036 N01X 108.7(5) . . ?
N00Y C037 C02D 102.8(4) . . ?
N00Y C037 H037 111.9 . . ?
N01K C037 N00Y 115.7(5) . . ?
N01K C037 C02D 101.9(5) . . ?
N01K C037 H037 111.9 . . ?
C02D C037 H037 111.9 . . ?
O00F C038 N011 127.8(6) . . ?
O00F C038 N01L 124.6(5) . . ?
N011 C038 N01L 107.5(5) . . ?
O00E C039 N01D 124.2(5) . . ?
O00E C039 N01M 127.2(5) . . ?
N01M C039 N01D 108.6(5) . . ?
C05B N03A C05D 122.8(6) . . ?
C05G N03A C05B 114.7(6) . . ?
C05G N03A C05D 122.3(7) . . ?
N012 C03B H03Q 108.9 . . ?
N012 C03B H03R 108.9 . . ?
N017 C03B N012 113.3(5) . . ?
N017 C03B H03Q 108.9 . . ?
N017 C03B H03R 108.9 . . ?
H03Q C03B H03R 107.7 . . ?
C03G C03C S004 119.3(5) . . ?
C03G C03C S006 118.0(6) . . ?
N2 C03C S004 114.1(9) . . ?
N2 C03C C03G 126.5(10) . . ?
N6 C03C S006 117.9(11) . . ?
N6 C03C C03G 124.1(11) . . ?
N00X C03D H03S 108.7 . . ?
N00X C03D H03V 108.7 . . ?
N011 C03D N00X 114.2(4) . . ?
N011 C03D H03S 108.7 . . ?
N011 C03D H03V 108.7 . . ?
H03S C03D H03V 107.6 . . ?
O00J C03E N013 128.1(6) . . ?
O00J C03E N02C 124.1(6) . . ?
N013 C03E N02C 107.8(5) . . ?
N01E C03F N01S 113.1(5) . . ?
N01E C03F H03W 109.0 . . ?
N01E C03F H03Y 109.0 . . ?
N01S C03F H03W 109.0 . . ?
N01S C03F H03Y 109.0 . . ?
H03W C03F H03Y 107.8 . . ?
C04A C03G C03C 121.8(7) . . ?
C055 C03G C03C 121.2(6) . . ?
C055 C03G C04A 116.9(6) . . ?
N01M C03I N01X 115.2(5) . . ?
N01M C03I H03I 111.1 . . ?
N01M C03I C03K 104.6(5) . . ?
N01X C03I H03I 111.1 . . ?
N01X C03I C03K 103.4(5) . . ?
C03K C03I H03I 111.1 . . ?
N00Y C03J N01M 112.7(5) . . ?
N00Y C03J H03A 109.0 . . ?
N00Y C03J H03B 109.0 . . ?
N01M C03J H03A 109.0 . . ?
N01M C03J H03B 109.0 . . ?
H03A C03J H03B 107.8 . . ?
N01B C03K C03I 103.4(5) . . ?
N01B C03K H03K 112.5 . . ?
N01D C03K N01B 112.1(5) . . ?
N01D C03K C03I 103.2(5) . . ?
N01D C03K H03K 112.5 . . ?
C03I C03K H03K 112.5 . . ?
C05N C03L S003 123.2(7) . . ?
C05N C03L S006 128.3(7) . . ?
C05N C03L N2 104.6(9) . . ?
C05N C03L N0 103.8(9) . . ?
N2 C03L S003 132.2(8) . . ?
N0 C03L S006 127.9(8) . . ?
C047 C03O S003 121.0(6) . . ?
C047 C03O S009 118.9(6) . . ?
N1 C03O S003 119.3(9) . . ?
N1 C03O C047 119.7(9) . . ?
N0 C03O S009 115.7(11) . . ?
N0 C03O C047 125.3(12) . . ?
N013 C03P H03C 108.8 . . ?
N013 C03P H03D 108.8 . . ?
N01G C03P N013 114.0(5) . . ?
N01G C03P H03C 108.8 . . ?
N01G C03P H03D 108.8 . . ?
H03C C03P H03D 107.6 . . ?
O00P C03Q N01C 125.2(6) . . ?
O00P C03Q N028 125.8(6) . . ?
N028 C03Q N01C 109.0(5) . . ?
O015 C03R N023 126.0(7) . . ?
O015 C03R N02B 127.1(7) . . ?
N02B C03R N023 106.8(6) . . ?
N01K C03S H03E 108.7 . . ?
N01K C03S H03F 108.7 . . ?
N01X C03S N01K 114.3(5) . . ?
N01X C03S H03E 108.7 . . ?
N01X C03S H03F 108.7 . . ?
H03E C03S H03F 107.6 . . ?
N013 C03T H03T 112.0 . . ?
N013 C03T C04K 102.9(5) . . ?
N019 C03T N013 113.8(5) . . ?
N019 C03T H03T 112.0 . . ?
N019 C03T C04K 103.4(5) . . ?
C04K C03T H03T 112.0 . . ?
N01Y C03U N029 114.0(6) . . ?
N01Y C03U H03U 112.0 . . ?
N01Y C03U C04H 103.5(5) . . ?
N029 C03U H03U 112.0 . . ?
N029 C03U C04H 102.5(5) . . ?
C04H C03U H03U 112.0 . . ?
N010 C03V N019 113.8(5) . . ?
N010 C03V H03G 108.8 . . ?
N010 C03V H03H 108.8 . . ?
N019 C03V H03G 108.8 . . ?
N019 C03V H03H 108.8 . . ?
H03G C03V H03H 107.7 . . ?
O00Z C03W N01Q 125.5(6) . . ?
O00Z C03W N01Y 125.9(7) . . ?
N01Y C03W N01Q 108.7(5) . . ?
N01C C03X N01N 114.3(5) . . ?
N01C C03X H03X 111.6 . . ?
N01C C03X C045 104.3(5) . . ?
N01N C03X H03X 111.6 . . ?
N01N C03X C045 103.1(5) . . ?
C045 C03X H03X 111.6 . . ?
N01O C03Y H03Z 119.6 . . ?
N01O C03Y C04A 120.8(6) . . ?
C04A C03Y H03Z 119.6 . . ?
N021 C03Z N026 113.4(5) . . ?
N021 C03Z H03J 108.9 . . ?
N021 C03Z H03L 108.9 . . ?
N026 C03Z H03J 108.9 . . ?
N026 C03Z H03L 108.9 . . ?
H03J C03Z H03L 107.7 . . ?
N01J C041 H04A 109.0 . . ?
N01J C041 H04B 109.0 . . ?
N01Q C041 N01J 113.0(5) . . ?
N01Q C041 H04A 109.0 . . ?
N01Q C041 H04B 109.0 . . ?
H04A C041 H04B 107.8 . . ?
C05C C042 N01O 119.7(6) . . ?
C05J C042 N01O 121.1(7) . . ?
C05J C042 C05C 119.2(7) . . ?
O00T C044 N026 125.8(7) . . ?
O00T C044 N027 124.7(7) . . ?
N027 C044 N026 109.5(5) . . ?
N028 C045 N02F 114.5(5) . . ?
N028 C045 C03X 102.6(5) . . ?
N028 C045 H045 111.8 . . ?
N02F C045 C03X 103.7(5) . . ?
N02F C045 H045 111.8 . . ?
C03X C045 H045 111.8 . . ?
C04U C047 C03O 122.0(7) . . ?
C04U C047 C04V 116.2(6) . . ?
C04V C047 C03O 121.7(7) . . ?
O00V C048 N01N 126.2(6) . . ?
O00V C048 N02F 125.6(6) . . ?
N02F C048 N01N 108.1(5) . . ?
N01D C049 H04C 109.2 . . ?
N01D C049 H04D 109.2 . . ?
N01N C049 N01D 112.1(5) . . ?
N01N C049 H04C 109.2 . . ?
N01N C049 H04D 109.2 . . ?
H04C C049 H04D 107.9 . . ?
C03G C04A H04T 119.8 . . ?
C03Y C04A C03G 120.4(7) . . ?
C03Y C04A H04T 119.8 . . ?
C05E C04D N01R 118.9(6) . . ?
C05L C04D N01R 120.2(7) . . ?
C05L C04D C05E 120.9(7) . . ?
N01B C04E H04E 109.2 . . ?
N01B C04E H04F 109.2 . . ?
N01C C04E N01B 111.9(5) . . ?
N01C C04E H04E 109.2 . . ?
N01C C04E H04F 109.2 . . ?
H04E C04E H04F 107.9 . . ?
N020 C04G H04G 109.1 . . ?
N020 C04G H04H 109.1 . . ?
N028 C04G N020 112.5(6) . . ?
N028 C04G H04G 109.1 . . ?
N028 C04G H04H 109.1 . . ?
H04G C04G H04H 107.8 . . ?
N01Q C04H C03U 104.0(5) . . ?
N01Q C04H H04I 110.8 . . ?
N02H C04H N01Q 115.3(5) . . ?
N02H C04H C03U 104.7(5) . . ?
N02H C04H H04I 110.8 . . ?
C03U C04H H04I 110.8 . . ?
O01A C04J N029 125.8(8) . . ?
O01A C04J N02H 125.8(7) . . ?
N029 C04J N02H 108.4(6) . . ?
N01J C04K C03T 103.6(5) . . ?
N01J C04K H04K 111.0 . . ?
N02C C04K N01J 115.3(6) . . ?
N02C C04K C03T 104.3(5) . . ?
N02C C04K H04K 111.0 . . ?
C03T C04K H04K 111.0 . . ?
N01I C04L N01L 112.1(5) . . ?
N01I C04L H04Q 109.2 . . ?
N01I C04L H04R 109.2 . . ?
N01L C04L H04Q 109.2 . . ?
N01L C04L H04R 109.2 . . ?
H04Q C04L H04R 107.9 . . ?
N02F C04M H04J 108.6 . . ?
N02F C04M H04L 108.6 . . ?
N033 C04M N02F 114.6(6) . . ?
N033 C04M H04J 108.6 . . ?
N033 C04M H04L 108.6 . . ?
H04J C04M H04L 107.6 . . ?
N01R C04O H04U 119.2 . . ?
C04V C04O N01R 121.7(7) . . ?
C04V C04O H04U 119.2 . . ?
O016 C04P N020 125.8(6) . . ?
O016 C04P N02A 125.8(6) . . ?
N020 C04P N02A 108.4(5) . . ?
N02C C04Q H04M 109.3 . . ?
N02C C04Q H04N 109.3 . . ?
N02H C04Q N02C 111.6(6) . . ?
N02H C04Q H04M 109.3 . . ?
N02H C04Q H04N 109.3 . . ?
H04M C04Q H04N 108.0 . . ?
N020 C04S H04S 111.6 . . ?
N020 C04S C05B 103.6(5) . . ?
N033 C04S N020 114.8(6) . . ?
N033 C04S H04S 111.6 . . ?
N033 C04S C05B 102.9(6) . . ?
C05B C04S H04S 111.6 . . ?
O01F C04T N021 124.7(8) . . ?
O01F C04T N02P 126.7(8) . . ?
N02P C04T N021 108.6(6) . . ?
C047 C04U H04V 120.0 . . ?
C04Z C04U C047 120.1(7) . . ?
C04Z C04U H04V 120.0 . . ?
C047 C04V H04X 119.4 . . ?
C04O C04V C047 121.1(7) . . ?
C04O C04V H04X 119.4 . . ?
N023 C04W H04W 111.8 . . ?
N023 C04W C051 103.0(5) . . ?
N02P C04W N023 114.4(6) . . ?
N02P C04W H04W 111.8 . . ?
N02P C04W C051 103.2(6) . . ?
C051 C04W H04W 111.8 . . ?
N01Y C04X N027 114.0(6) . . ?
N01Y C04X H04O 108.8 . . ?
N01Y C04X H04P 108.8 . . ?
N027 C04X H04O 108.8 . . ?
N027 C04X H04P 108.8 . . ?
H04O C04X H04P 107.7 . . ?
N01R C04Z C04U 121.2(7) . . ?
N01R C04Z H04Z 119.4 . . ?
C04U C04Z H04Z 119.4 . . ?
N021 C051 C04W 102.5(6) . . ?
N021 C051 H051 112.1 . . ?
N02B C051 N021 115.3(6) . . ?
N02B C051 C04W 102.0(5) . . ?
N02B C051 H051 112.1 . . ?
C04W C051 H051 112.1 . . ?
O01P C052 N02Q 125.9(8) . . ?
O01P C052 N02R 126.2(8) . . ?
N02R C052 N02Q 107.9(6) . . ?
N027 C053 H053 111.5 . . ?
N027 C053 C05A 104.1(6) . . ?
N02Q C053 N027 112.7(6) . . ?
N02Q C053 H053 111.5 . . ?
N02Q C053 C05A 105.1(6) . . ?
C05A C053 H053 111.5 . . ?
N02B C054 N02R 113.3(6) . . ?
N02B C054 H05A 108.9 . . ?
N02B C054 H05B 108.9 . . ?
N02R C054 H05A 108.9 . . ?
N02R C054 H05B 108.9 . . ?
H05A C054 H05B 107.7 . . ?
C03G C055 H055 119.9 . . ?
C056 C055 C03G 120.3(7) . . ?
C056 C055 H055 119.9 . . ?
N01O C056 C055 121.6(7) . . ?
N01O C056 H056 119.2 . . ?
C055 C056 H056 119.2 . . ?
C05K C058 I001 117.0(6) . . ?
C05K C058 I18 121.2(6) . . ?
C05R C058 I001 122.1(6) . . ?
C05R C058 C05K 120.8(7) . . ?
C05R C058 I18 117.9(6) . . ?
N029 C059 H05C 109.2 . . ?
N029 C059 H05D 109.2 . . ?
N02Q C059 N029 111.9(5) . . ?
N02Q C059 H05C 109.2 . . ?
N02Q C059 H05D 109.2 . . ?
H05C C059 H05D 107.9 . . ?
N026 C05A C053 102.7(6) . . ?
N026 C05A H05E 112.6 . . ?
N02R C05A N026 112.5(6) . . ?
N02R C05A C053 102.9(6) . . ?
N02R C05A H05E 112.6 . . ?
C053 C05A H05E 112.6 . . ?
N02A C05B C04S 102.2(5) . . ?
N02A C05B H05F 111.6 . . ?
N03A C05B N02A 116.4(6) . . ?
N03A C05B C04S 102.8(6) . . ?
N03A C05B H05F 111.6 . . ?
C04S C05B H05F 111.6 . . ?
C042 C05C H05K 120.3 . . ?
C042 C05C C6 119.4(8) . . ?
C6 C05C H05K 120.3 . . ?
N02P C05D N03A 114.0(6) . . ?
N02P C05D H05G 108.8 . . ?
N02P C05D H05H 108.8 . . ?
N03A C05D H05G 108.8 . . ?
N03A C05D H05H 108.8 . . ?
H05G C05D H05H 107.7 . . ?
C04D C05E H05L 120.6 . . ?
C04D C05E C05K 118.8(7) . . ?
C05K C05E H05L 120.6 . . ?
N023 C05F H05I 109.4 . . ?
N023 C05F H05J 109.4 . . ?
N02A C05F N023 111.0(6) . . ?
N02A C05F H05I 109.4 . . ?
N02A C05F H05J 109.4 . . ?
H05I C05F H05J 108.0 . . ?
O01U C05G N033 124.5(8) . . ?
O01U C05G N03A 126.9(8) . . ?
N03A C05G N033 108.3(6) . . ?
C05M C05I I02 116.9(6) . . ?
C05M C05I C6 121.0(7) . . ?
C05M C05I I15 126.3(6) . . ?
C6 C05I I02 122.2(7) . . ?
C6 C05I I15 112.7(7) . . ?
C042 C05J H05M 119.2 . . ?
C05M C05J C042 121.7(9) . . ?
C05M C05J H05M 119.2 . . ?
C058 C05K H05N 120.8 . . ?
C05E C05K C058 118.5(7) . . ?
C05E C05K H05N 120.8 . . ?
C04D C05L H05O 120.1 . . ?
C04D C05L C05R 119.8(8) . . ?
C05R C05L H05O 120.1 . . ?
C05I C05M H05P 119.8 . . ?
C05J C05M C05I 120.3(9) . . ?
C05J C05M H05P 119.8 . . ?
S009 C05N N6 128.3(10) . . ?
C03L C05N S004 125.6(7) . . ?
C03L C05N S009 129.7(8) . . ?
C03L C05N N1 106.2(10) . . ?
C03L C05N N6 101.9(11) . . ?
N1 C05N S004 128.1(8) . . ?
C058 C05R C05L 121.3(8) . . ?
C058 C05R H05R 119.4 . . ?
C05L C05R H05R 119.4 . . ?
C05C C6 C05I 118.2(8) . . ?
C05C C6 H6 120.9 . . ?
C05I C6 H6 120.9 . . ?
O05X C20 H20A 127.4 . . ?
O05X C20 H20B 157.5 . . ?
H20A C20 H20B 72.4 . . ?
C03O N1 C05N 107.2(12) . . ?
C03C N2 C03L 113.3(13) . . ?
C03C N6 C05N 110.8(16) . . ?
C03O N0 C03L 107.5(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 C058 2.163(7) . ?
I02 C05I 2.078(7) . ?
S003 C03L 1.603(9) . ?
S003 C03O 1.812(8) . ?
S004 C03C 1.859(8) . ?
S004 C05N 1.609(9) . ?
S006 C03C 1.852(8) . ?
S006 C03L 1.615(9) . ?
O007 C02M 1.250(6) . ?
O008 C01Z 1.226(6) . ?
S009 C03O 1.843(8) . ?
S009 C05N 1.512(12) . ?
O00A C02O 1.228(7) . ?
O00B C02U 1.227(7) . ?
O00C C02X 1.217(7) . ?
O00D C024 1.207(6) . ?
O00E C039 1.213(7) . ?
O00F C038 1.222(7) . ?
O00G C02N 1.214(7) . ?
O00H C02S 1.203(7) . ?
O00I C02W 1.222(7) . ?
O00J C03E 1.216(8) . ?
N00K C024 1.364(7) . ?
N00K C02G 1.446(7) . ?
N00K C034 1.468(7) 3_757 ?
O00L C036 1.234(8) . ?
N00M C01Z 1.366(7) . ?
N00M C025 1.438(6) . ?
N00M C030 1.444(7) . ?
O00N C02Z 1.224(7) . ?
N00O C02N 1.362(7) . ?
N00O C02T 1.451(7) . ?
N00O C032 1.465(7) . ?
O00P C03Q 1.237(7) . ?
N00Q C024 1.386(7) . ?
N00Q C02L 1.428(7) . ?
N00Q C02T 1.439(7) . ?
O00T C044 1.239(7) . ?
N00U C02E 1.454(6) . ?
N00U C02M 1.350(7) . ?
N00U C034 1.444(7) . ?
O00V C048 1.208(8) . ?
N00W C01Z 1.365(7) . ?
N00W C02E 1.458(6) . ?
N00W C02I 1.461(7) 3_757 ?
N00X C025 1.438(6) . ?
N00X C02M 1.363(7) . ?
N00X C03D 1.446(7) . ?
N00Y C02S 1.375(8) . ?
N00Y C037 1.465(7) . ?
N00Y C03J 1.441(8) . ?
O00Z C03W 1.220(7) . ?
N010 C02D 1.439(6) . ?
N010 C02S 1.383(8) . ?
N010 C03V 1.434(8) . ?
N011 C02V 1.434(7) . ?
N011 C038 1.356(7) . ?
N011 C03D 1.437(7) . ?
N012 C02L 1.456(7) . ?
N012 C02U 1.377(8) . ?
N012 C03B 1.445(7) . ?
N013 C03E 1.358(8) . ?
N013 C03P 1.442(7) . ?
N013 C03T 1.454(8) . ?
N014 C02O 1.364(7) . ?
N014 C02V 1.430(7) . ?
N014 C030 1.455(7) . ?
O015 C03R 1.206(8) . ?
O016 C04P 1.217(8) . ?
N017 C02W 1.385(7) . ?
N017 C032 1.449(7) . ?
N017 C03B 1.424(7) . ?
N018 C02G 1.434(7) . ?
N018 C02I 1.443(7) . ?
N018 C02U 1.384(7) . ?
N019 C02X 1.383(7) . ?
N019 C03T 1.443(7) . ?
N019 C03V 1.441(8) . ?
O01A C04J 1.224(8) . ?
N01B C036 1.365(8) . ?
N01B C03K 1.467(8) . ?
N01B C04E 1.453(8) . ?
N01C C03Q 1.371(8) . ?
N01C C03X 1.436(8) . ?
N01C C04E 1.451(7) . ?
N01D C039 1.406(7) . ?
N01D C03K 1.452(7) . ?
N01D C049 1.457(8) . ?
N01E C02N 1.381(7) . ?
N01E C035 1.426(7) . ?
N01E C03F 1.436(7) . ?
O01F C04T 1.225(8) . ?
N01G C02D 1.445(7) . ?
N01G C02Z 1.372(8) . ?
N01G C03P 1.433(8) . ?
N01I C02W 1.347(8) . ?
N01I C035 1.450(8) . ?
N01I C04L 1.447(7) . ?
N01J C02X 1.365(8) . ?
N01J C041 1.462(7) . ?
N01J C04K 1.444(7) . ?
N01K C02Z 1.339(8) . ?
N01K C037 1.425(7) . ?
N01K C03S 1.464(8) . ?
N01L C02Y 1.435(7) . ?
N01L C038 1.381(8) . ?
N01L C04L 1.465(8) . ?
N01M C039 1.350(7) . ?
N01M C03I 1.424(8) . ?
N01M C03J 1.444(8) . ?
N01N C03X 1.457(7) . ?
N01N C048 1.383(8) . ?
N01N C049 1.446(8) . ?
N01O C03Y 1.345(9) . ?
N01O C042 1.428(8) . ?
N01O C056 1.342(9) . ?
O01P C052 1.220(9) . ?
N01Q C03W 1.372(9) . ?
N01Q C041 1.453(8) . ?
N01Q C04H 1.435(7) . ?
N01R C04D 1.467(8) . ?
N01R C04O 1.358(9) . ?
N01R C04Z 1.348(10) . ?
N01S C02O 1.367(8) . ?
N01S C02Y 1.449(7) . ?
N01S C03F 1.448(7) . ?
O01U C05G 1.226(8) . ?
N01X C036 1.373(8) . ?
N01X C03I 1.451(8) . ?
N01X C03S 1.456(7) . ?
N01Y C03U 1.451(8) . ?
N01Y C03W 1.372(8) . ?
N01Y C04X 1.421(9) . ?
N020 C04G 1.454(8) . ?
N020 C04P 1.368(9) . ?
N020 C04S 1.439(8) . ?
N021 C03Z 1.452(9) . ?
N021 C04T 1.364(10) . ?
N021 C051 1.453(9) . ?
N023 C03R 1.383(9) . ?
N023 C04W 1.429(8) . ?
N023 C05F 1.460(10) . ?
C025 H025 1.0000 . ?
C025 C02E 1.564(8) . ?
N026 C03Z 1.457(9) . ?
N026 C044 1.365(9) . ?
N026 C05A 1.480(8) . ?
N027 C044 1.352(9) . ?
N027 C04X 1.464(9) . ?
N027 C053 1.462(8) . ?
N028 C03Q 1.358(8) . ?
N028 C045 1.446(8) . ?
N028 C04G 1.436(8) . ?
N029 C03U 1.454(8) . ?
N029 C04J 1.366(9) . ?
N029 C059 1.457(9) . ?
N02A C04P 1.373(8) . ?
N02A C05B 1.448(8) . ?
N02A C05F 1.447(9) . ?
N02B C03R 1.354(9) . ?
N02B C051 1.451(8) . ?
N02B C054 1.446(10) . ?
N02C C03E 1.390(8) . ?
N02C C04K 1.442(8) . ?
N02C C04Q 1.438(8) . ?
C02D H02D 1.0000 . ?
C02D C037 1.584(8) . ?
C02E H02E 1.0000 . ?
N02F C045 1.458(8) . ?
N02F C048 1.371(9) . ?
N02F C04M 1.462(8) . ?
C02G H02G 1.0000 . ?
C02G C02L 1.553(8) . ?
N02H C04H 1.428(8) . ?
N02H C04J 1.373(10) . ?
N02H C04Q 1.436(9) . ?
C02I H02A 0.9900 . ?
C02I H02B 0.9900 . ?
C02J O02K 1.231(6) . ?
C02J H02H 0.8824 . ?
C02J H02I 0.9137 . ?
C02L H02L 1.0000 . ?
N02P C04T 1.362(10) . ?
N02P C04W 1.423(9) . ?
N02P C05D 1.436(10) . ?
N02Q C052 1.393(10) . ?
N02Q C053 1.451(9) . ?
N02Q C059 1.442(9) . ?
N02R C052 1.371(10) . ?
N02R C054 1.455(10) . ?
N02R C05A 1.439(9) . ?
C02T H02C 0.9900 . ?
C02T H02F 0.9900 . ?
C02V H02V 1.0000 . ?
C02V C02Y 1.571(7) . ?
C02Y H02Y 1.0000 . ?
C030 H03M 0.9900 . ?
C030 H03N 0.9900 . ?
C032 H032 1.0000 . ?
C032 C035 1.537(7) . ?
N033 C04M 1.419(9) . ?
N033 C04S 1.435(9) . ?
N033 C05G 1.394(10) . ?
C034 H03O 0.9900 . ?
C034 H03P 0.9900 . ?
C035 H035 1.0000 . ?
C037 H037 1.0000 . ?
N03A C05B 1.404(9) . ?
N03A C05D 1.463(9) . ?
N03A C05G 1.334(10) . ?
C03B H03Q 0.9900 . ?
C03B H03R 0.9900 . ?
C03C C03G 1.455(9) . ?
C03C N2 1.243(17) . ?
C03C N6 1.22(2) . ?
C03D H03S 0.9900 . ?
C03D H03V 0.9900 . ?
C03F H03W 0.9900 . ?
C03F H03Y 0.9900 . ?
C03G C04A 1.408(10) . ?
C03G C055 1.387(10) . ?
C03I H03I 1.0000 . ?
C03I C03K 1.545(9) . ?
C03J H03A 0.9900 . ?
C03J H03B 0.9900 . ?
C03K H03K 1.0000 . ?
C03L C05N 1.317(10) . ?
C03L N2 1.461(18) . ?
C03L N0 1.54(2) . ?
C03O C047 1.446(9) . ?
C03O N1 1.218(18) . ?
C03O N0 1.292(16) . ?
C03P H03C 0.9900 . ?
C03P H03D 0.9900 . ?
C03S H03E 0.9900 . ?
C03S H03F 0.9900 . ?
C03T H03T 1.0000 . ?
C03T C04K 1.539(9) . ?
C03U H03U 1.0000 . ?
C03U C04H 1.543(9) . ?
C03V H03G 0.9900 . ?
C03V H03H 0.9900 . ?
C03X H03X 1.0000 . ?
C03X C045 1.552(9) . ?
C03Y H03Z 0.9500 . ?
C03Y C04A 1.357(9) . ?
C03Z H03J 0.9900 . ?
C03Z H03L 0.9900 . ?
C041 H04A 0.9900 . ?
C041 H04B 0.9900 . ?
C042 C05C 1.390(10) . ?
C042 C05J 1.372(10) . ?
C045 H045 1.0000 . ?
C047 C04U 1.405(10) . ?
C047 C04V 1.422(10) . ?
C049 H04C 0.9900 . ?
C049 H04D 0.9900 . ?
C04A H04T 0.9500 . ?
C04D C05E 1.384(11) . ?
C04D C05L 1.348(11) . ?
C04E H04E 0.9900 . ?
C04E H04F 0.9900 . ?
C04G H04G 0.9900 . ?
C04G H04H 0.9900 . ?
C04H H04I 1.0000 . ?
C04K H04K 1.0000 . ?
C04L H04Q 0.9900 . ?
C04L H04R 0.9900 . ?
C04M H04J 0.9900 . ?
C04M H04L 0.9900 . ?
C04O H04U 0.9500 . ?
C04O C04V 1.329(10) . ?
C04Q H04M 0.9900 . ?
C04Q H04N 0.9900 . ?
C04S H04S 1.0000 . ?
C04S C05B 1.579(9) . ?
C04U H04V 0.9500 . ?
C04U C04Z 1.375(10) . ?
C04V H04X 0.9500 . ?
C04W H04W 1.0000 . ?
C04W C051 1.572(10) . ?
C04X H04O 0.9900 . ?
C04X H04P 0.9900 . ?
C04Z H04Z 0.9500 . ?
C051 H051 1.0000 . ?
C053 H053 1.0000 . ?
C053 C05A 1.534(11) . ?
C054 H05A 0.9900 . ?
C054 H05B 0.9900 . ?
C055 H055 0.9500 . ?
C055 C056 1.356(10) . ?
C056 H056 0.9500 . ?
C058 C05K 1.406(11) . ?
C058 C05R 1.311(12) . ?
C058 I18 2.024(8) . ?
C059 H05C 0.9900 . ?
C059 H05D 0.9900 . ?
C05A H05E 1.0000 . ?
C05B H05F 1.0000 . ?
C05C H05K 0.9500 . ?
C05C C6 1.391(10) . ?
C05D H05G 0.9900 . ?
C05D H05H 0.9900 . ?
C05E H05L 0.9500 . ?
C05E C05K 1.394(10) . ?
C05F H05I 0.9900 . ?
C05F H05J 0.9900 . ?
C05I C05M 1.353(13) . ?
C05I C6 1.396(12) . ?
C05I I15 2.139(8) . ?
C05J H05M 0.9500 . ?
C05J C05M 1.328(11) . ?
C05K H05N 0.9500 . ?
C05L H05O 0.9500 . ?
C05L C05R 1.380(11) . ?
C05M H05P 0.9500 . ?
C05N N1 1.554(17) . ?
C05N N6 1.55(2) . ?
C05R H05R 0.9500 . ?
O05X C20 1.295(7) . ?
C6 H6 0.9500 . ?
C20 H20A 0.8841 . ?
C20 H20B 0.9871 . ?
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
I001 C058 C05K C05E 178.8(6) . . . . ?
I001 C058 C05R C05L -177.9(7) . . . . ?
I02 C05I C05M C05J 174.8(8) . . . . ?
I02 C05I C6 C05C -176.6(6) . . . . ?
S003 C03L C05N S004 177.2(5) . . . . ?
S003 C03L C05N N1 1.4(10) . . . . ?
S003 C03L N2 C03C 179.8(7) . . . . ?
S003 C03O C047 C04U -175.7(5) . . . . ?
S003 C03O C047 C04V 5.4(9) . . . . ?
S003 C03O N1 C05N 7.0(14) . . . . ?
S004 C03C C03G C04A 176.0(5) . . . . ?
S004 C03C C03G C055 -2.1(9) . . . . ?
S004 C03C N2 C03L 4.3(14) . . . . ?
S004 C05N N1 C03O 179.1(8) . . . . ?
S006 C03C C03G C04A -3.3(8) . . . . ?
S006 C03C C03G C055 178.7(6) . . . . ?
S006 C03C N6 C05N 0.3(16) . . . . ?
S006 C03L C05N S009 175.5(7) . . . . ?
S006 C03L C05N N6 0.3(11) . . . . ?
S006 C03L N0 C03O -179.7(8) . . . . ?
S009 C03O C047 C04U 1.3(9) . . . . ?
S009 C03O C047 C04V -177.7(6) . . . . ?
S009 C03O N0 C03L 3.3(15) . . . . ?
S009 C05N N6 C03C -175.7(9) . . . . ?
N00K C02G C02L N00Q -2.2(5) . . . . ?
N00K C02G C02L N012 -121.9(4) . . . . ?
N00M C025 C02E N00U -121.3(4) . . . . ?
N00M C025 C02E N00W -2.8(5) . . . . ?
N00O C032 C035 N01E 4.3(6) . . . . ?
N00O C032 C035 N01I -116.8(5) . . . . ?
N00X C025 C02E N00U -1.1(5) . . . . ?
N00X C025 C02E N00W 117.4(4) . . . . ?
N010 C02D C037 N00Y 6.1(5) . . . . ?
N010 C02D C037 N01K 126.3(5) . . . . ?
N011 C02V C02Y N01L -0.7(6) . . . . ?
N011 C02V C02Y N01S -120.9(5) . . . . ?
N013 C03T C04K N01J 120.7(5) . . . . ?
N013 C03T C04K N02C -0.3(7) . . . . ?
N014 C02V C02Y N01L 118.7(5) . . . . ?
N014 C02V C02Y N01S -1.5(5) . . . . ?
N017 C032 C035 N01E 122.9(5) . . . . ?
N017 C032 C035 N01I 1.8(6) . . . . ?
N018 C02G C02L N00Q 115.3(4) . . . . ?
N018 C02G C02L N012 -4.3(5) . . . . ?
N019 C03T C04K N01J 2.0(7) . . . . ?
N019 C03T C04K N02C -119.0(5) . . . . ?
N01C C03X C045 N028 3.1(6) . . . . ?
N01C C03X C045 N02F -116.4(5) . . . . ?
N01G C02D C037 N00Y -113.4(4) . . . . ?
N01G C02D C037 N01K 6.9(5) . . . . ?
N01M C03I C03K N01B 117.6(5) . . . . ?
N01M C03I C03K N01D 0.7(6) . . . . ?
N01N C03X C045 N028 122.7(5) . . . . ?
N01N C03X C045 N02F 3.3(6) . . . . ?
N01O C03Y C04A C03G 0.6(10) . . . . ?
N01O C042 C05C C6 177.5(7) . . . . ?
N01O C042 C05J C05M -179.2(8) . . . . ?
N01R C04D C05E C05K -179.4(6) . . . . ?
N01R C04D C05L C05R -179.8(8) . . . . ?
N01R C04O C04V C047 -2.4(11) . . . . ?
N01X C03I C03K N01B -3.3(6) . . . . ?
N01X C03I C03K N01D -120.2(5) . . . . ?
N01Y C03U C04H N01Q 1.3(6) . . . . ?
N01Y C03U C04H N02H 122.6(5) . . . . ?
C01Z N00M C025 N00X -112.6(5) . . . . ?
C01Z N00M C025 C02E -1.3(5) . . . . ?
C01Z N00M C030 N014 110.7(5) . . . . ?
C01Z N00W C02E N00U 116.8(5) . . . . ?
C01Z N00W C02E C025 6.2(5) . . . . ?
N020 C04S C05B N02A -1.6(8) . . . . ?
N020 C04S C05B N03A -122.7(6) . . . . ?
N023 C04W C051 N021 -115.5(6) . . . . ?
N023 C04W C051 N02B 4.1(7) . . . . ?
C024 N00K C02G N018 -112.7(5) . . . . ?
C024 N00K C02G C02L -1.7(6) . . . . ?
C024 N00Q C02L N012 117.5(5) . . . . ?
C024 N00Q C02L C02G 5.5(6) . . . . ?
C024 N00Q C02T N00O -125.9(5) . . . . ?
C025 N00M C01Z O008 -174.3(5) . . . . ?
C025 N00M C01Z N00W 5.2(6) . . . . ?
C025 N00M C030 N014 -85.3(6) . . . . ?
C025 N00X C02M O007 175.6(5) . . . . ?
C025 N00X C02M N00U -2.9(6) . . . . ?
C025 N00X C03D N011 83.8(6) . . . . ?
N027 C053 C05A N026 -5.2(7) . . . . ?
N027 C053 C05A N02R -122.2(6) . . . . ?
N029 C03U C04H N01Q -117.5(5) . . . . ?
N029 C03U C04H N02H 3.9(6) . . . . ?
C02D N010 C02S O00H 176.9(5) . . . . ?
C02D N010 C02S N00Y -5.7(6) . . . . ?
C02D N010 C03V N019 84.6(6) . . . . ?
C02D N01G C02Z O00N -174.0(5) . . . . ?
C02D N01G C02Z N01K 5.6(6) . . . . ?
C02D N01G C03P N013 -88.3(6) . . . . ?
C02E N00U C02M O007 -176.4(5) . . . . ?
C02E N00U C02M N00X 2.1(6) . . . . ?
C02E N00U C034 N00K -78.0(6) . . . 3_757 ?
C02E N00W C01Z O008 172.2(5) . . . . ?
C02E N00W C01Z N00M -7.3(6) . . . . ?
C02G N00K C024 O00D -173.0(5) . . . . ?
C02G N00K C024 N00Q 5.1(6) . . . . ?
C02G N018 C02I N00W 83.7(6) . . . 3_757 ?
C02G N018 C02U O00B 172.7(6) . . . . ?
C02G N018 C02U N012 -8.0(6) . . . . ?
C02I N00W C01Z O008 18.9(8) 3_757 . . . ?
C02I N00W C01Z N00M -160.6(4) 3_757 . . . ?
C02I N00W C02E N00U -90.0(6) 3_757 . . . ?
C02I N00W C02E C025 159.4(4) 3_757 . . . ?
C02I N018 C02G N00K -89.5(6) . . . . ?
C02I N018 C02G C02L 160.6(5) . . . . ?
C02I N018 C02U O00B 19.2(9) . . . . ?
C02I N018 C02U N012 -161.5(5) . . . . ?
C02L N00Q C024 O00D 171.5(5) . . . . ?
C02L N00Q C024 N00K -6.7(6) . . . . ?
C02L N00Q C02T N00O 80.9(6) . . . . ?
C02L N012 C02U O00B -175.9(6) . . . . ?
C02L N012 C02U N018 4.8(6) . . . . ?
C02L N012 C03B N017 -81.7(7) . . . . ?
C02M N00U C02E N00W -111.0(5) . . . . ?
C02M N00U C02E C025 -0.5(6) . . . . ?
C02M N00U C034 N00K 120.0(6) . . . 3_757 ?
C02M N00X C025 N00M 113.6(5) . . . . ?
C02M N00X C025 C02E 2.4(6) . . . . ?
C02M N00X C03D N011 -111.9(6) . . . . ?
C02N N00O C02T N00Q 125.0(5) . . . . ?
C02N N00O C032 N017 -118.1(5) . . . . ?
C02N N00O C032 C035 -6.4(6) . . . . ?
C02N N01E C035 N01I 111.0(5) . . . . ?
C02N N01E C035 C032 -1.2(6) . . . . ?
C02N N01E C03F N01S -102.4(6) . . . . ?
C02O N014 C02V N011 113.0(5) . . . . ?
C02O N014 C02V C02Y 3.4(6) . . . . ?
C02O N014 C030 N00M -113.5(6) . . . . ?
C02O N01S C02Y N01L -113.0(5) . . . . ?
C02O N01S C02Y C02V -0.7(6) . . . . ?
C02O N01S C03F N01E 104.5(6) . . . . ?
N02P C04W C051 N021 3.8(6) . . . . ?
N02P C04W C051 N02B 123.5(6) . . . . ?
N02Q C053 C05A N026 113.5(6) . . . . ?
N02Q C053 C05A N02R -3.5(7) . . . . ?
C02S N00Y C037 N01K -120.3(6) . . . . ?
C02S N00Y C037 C02D -10.1(6) . . . . ?
C02S N00Y C03J N01M 121.5(6) . . . . ?
C02S N010 C02D N01G 109.4(6) . . . . ?
C02S N010 C02D C037 -0.6(6) . . . . ?
C02S N010 C03V N019 -101.6(6) . . . . ?
C02T N00O C02N O00G -15.9(9) . . . . ?
C02T N00O C02N N01E 160.7(5) . . . . ?
C02T N00O C032 N017 87.6(6) . . . . ?
C02T N00O C032 C035 -160.8(5) . . . . ?
C02T N00Q C024 O00D 16.1(8) . . . . ?
C02T N00Q C024 N00K -162.0(5) . . . . ?
C02T N00Q C02L N012 -87.0(6) . . . . ?
C02T N00Q C02L C02G 160.9(4) . . . . ?
C02U N012 C02L N00Q -112.6(6) . . . . ?
C02U N012 C02L C02G -0.1(6) . . . . ?
C02U N012 C03B N017 122.3(6) . . . . ?
C02U N018 C02G N00K 117.6(5) . . . . ?
C02U N018 C02G C02L 7.6(6) . . . . ?
C02U N018 C02I N00W -125.4(5) . . . 3_757 ?
C02V N011 C038 O00F -174.1(6) . . . . ?
C02V N011 C038 N01L 4.3(7) . . . . ?
C02V N011 C03D N00X -85.3(6) . . . . ?
C02V N014 C02O O00A 172.4(5) . . . . ?
C02V N014 C02O N01S -4.0(7) . . . . ?
C02V N014 C030 N00M 84.8(6) . . . . ?
C02W N017 C032 N00O 113.3(5) . . . . ?
C02W N017 C032 C035 2.5(6) . . . . ?
C02W N017 C03B N012 -121.5(6) . . . . ?
C02W N01I C035 N01E -118.7(5) . . . . ?
C02W N01I C035 C032 -5.7(6) . . . . ?
C02W N01I C04L N01L 110.8(6) . . . . ?
C02X N019 C03T N013 -116.5(6) . . . . ?
C02X N019 C03T C04K -5.6(7) . . . . ?
C02X N019 C03V N010 110.4(6) . . . . ?
C02X N01J C041 N01Q -116.7(7) . . . . ?
C02X N01J C04K N02C 115.4(6) . . . . ?
C02X N01J C04K C03T 2.1(8) . . . . ?
C02Y N01L C038 O00F 173.7(6) . . . . ?
C02Y N01L C038 N011 -4.7(7) . . . . ?
C02Y N01L C04L N01I 87.2(8) . . . . ?
C02Y N01S C02O O00A -173.6(5) . . . . ?
C02Y N01S C02O N014 2.8(7) . . . . ?
C02Y N01S C03F N01E -88.3(7) . . . . ?
C02Z N01G C02D N010 -118.1(5) . . . . ?
C02Z N01G C02D C037 -7.8(5) . . . . ?
C02Z N01G C03P N013 110.9(6) . . . . ?
C02Z N01K C037 N00Y 106.4(6) . . . . ?
C02Z N01K C037 C02D -4.3(6) . . . . ?
C02Z N01K C03S N01X -106.0(6) . . . . ?
C030 N00M C01Z O008 -8.9(8) . . . . ?
C030 N00M C01Z N00W 170.6(4) . . . . ?
C030 N00M C025 N00X 82.2(6) . . . . ?
C030 N00M C025 C02E -166.5(4) . . . . ?
C030 N014 C02O O00A 9.6(9) . . . . ?
C030 N014 C02O N01S -166.8(5) . . . . ?
C030 N014 C02V N011 -83.9(6) . . . . ?
C030 N014 C02V C02Y 166.5(5) . . . . ?
C032 N00O C02N O00G -170.7(5) . . . . ?
C032 N00O C02N N01E 5.9(6) . . . . ?
C032 N00O C02T N00Q -82.6(6) . . . . ?
C032 N017 C02W O00I 172.7(5) . . . . ?
C032 N017 C02W N01I -6.1(6) . . . . ?
C032 N017 C03B N012 80.3(7) . . . . ?
N033 C04S C05B N02A 118.2(6) . . . . ?
N033 C04S C05B N03A -2.8(7) . . . . ?
C034 N00K C024 O00D -14.1(9) 3_757 . . . ?
C034 N00K C024 N00Q 164.1(5) 3_757 . . . ?
C034 N00K C02G N018 88.8(6) 3_757 . . . ?
C034 N00K C02G C02L -160.3(5) 3_757 . . . ?
C034 N00U C02E N00W 85.1(6) . . . . ?
C034 N00U C02E C025 -164.4(4) . . . . ?
C034 N00U C02M O007 -12.8(9) . . . . ?
C034 N00U C02M N00X 165.7(5) . . . . ?
C035 N01E C02N O00G 173.9(5) . . . . ?
C035 N01E C02N N00O -2.7(6) . . . . ?
C035 N01E C03F N01S 86.4(7) . . . . ?
C035 N01I C02W O00I -171.2(6) . . . . ?
C035 N01I C02W N017 7.5(7) . . . . ?
C035 N01I C04L N01L -88.5(7) . . . . ?
C036 N01B C03K N01D 115.6(6) . . . . ?
C036 N01B C03K C03I 5.0(6) . . . . ?
C036 N01B C04E N01C -126.8(6) . . . . ?
C036 N01X C03I N01M -112.8(6) . . . . ?
C036 N01X C03I C03K 0.7(7) . . . . ?
C036 N01X C03S N01K 117.1(7) . . . . ?
C037 N00Y C02S O00H -172.4(5) . . . . ?
C037 N00Y C02S N010 10.1(6) . . . . ?
C037 N00Y C03J N01M -87.4(6) . . . . ?
C037 N01K C02Z O00N 179.2(5) . . . . ?
C037 N01K C02Z N01G -0.3(7) . . . . ?
C037 N01K C03S N01X 79.8(7) . . . . ?
C038 N011 C02V N014 -111.8(5) . . . . ?
C038 N011 C02V C02Y -2.2(6) . . . . ?
C038 N011 C03D N00X 112.4(6) . . . . ?
C038 N01L C02Y N01S 115.5(5) . . . . ?
C038 N01L C02Y C02V 3.3(6) . . . . ?
C038 N01L C04L N01I -106.7(6) . . . . ?
C039 N01D C03K N01B -115.3(6) . . . . ?
C039 N01D C03K C03I -4.6(6) . . . . ?
C039 N01D C049 N01N 129.0(6) . . . . ?
C039 N01M C03I N01X 116.5(6) . . . . ?
C039 N01M C03I C03K 3.7(7) . . . . ?
C039 N01M C03J N00Y -119.5(6) . . . . ?
C03B N012 C02L N00Q 89.2(6) . . . . ?
C03B N012 C02L C02G -158.3(5) . . . . ?
C03B N012 C02U O00B -17.6(9) . . . . ?
C03B N012 C02U N018 163.1(5) . . . . ?
C03B N017 C02W O00I 12.3(9) . . . . ?
C03B N017 C02W N01I -166.4(5) . . . . ?
C03B N017 C032 N00O -86.3(6) . . . . ?
C03B N017 C032 C035 162.9(5) . . . . ?
C03C S004 C05N C03L 2.3(7) . . . . ?
C03C S004 C05N N1 177.3(10) . . . . ?
C03C S006 C03L C05N -0.1(7) . . . . ?
C03C S006 C03L N0 178.9(10) . . . . ?
C03C C03G C04A C03Y -178.4(6) . . . . ?
C03C C03G C055 C056 177.7(7) . . . . ?
C03D N00X C025 N00M -80.6(6) . . . . ?
C03D N00X C025 C02E 168.2(4) . . . . ?
C03D N00X C02M O007 10.0(9) . . . . ?
C03D N00X C02M N00U -168.5(5) . . . . ?
C03D N011 C02V N014 84.6(6) . . . . ?
C03D N011 C02V C02Y -165.8(5) . . . . ?
C03D N011 C038 O00F -10.6(10) . . . . ?
C03D N011 C038 N01L 167.8(5) . . . . ?
C03E N013 C03P N01G -107.7(6) . . . . ?
C03E N013 C03T N019 114.5(6) . . . . ?
C03E N013 C03T C04K 3.4(7) . . . . ?
C03E N02C C04K N01J -115.6(6) . . . . ?
C03E N02C C04K C03T -2.8(7) . . . . ?
C03E N02C C04Q N02H 117.1(7) . . . . ?
C03F N01E C02N O00G 1.7(9) . . . . ?
C03F N01E C02N N00O -174.9(5) . . . . ?
C03F N01E C035 N01I -77.0(7) . . . . ?
C03F N01E C035 C032 170.8(5) . . . . ?
C03F N01S C02O O00A -5.1(9) . . . . ?
C03F N01S C02O N014 171.3(5) . . . . ?
C03F N01S C02Y N01L 78.6(7) . . . . ?
C03F N01S C02Y C02V -169.2(5) . . . . ?
C03G C03C N2 C03L -178.0(7) . . . . ?
C03G C03C N6 C05N 179.1(7) . . . . ?
C03G C055 C056 N01O 0.8(12) . . . . ?
C03I N01M C039 O00E 172.7(6) . . . . ?
C03I N01M C039 N01D -6.8(7) . . . . ?
C03I N01M C03J N00Y 83.2(7) . . . . ?
C03I N01X C036 O00L -178.1(6) . . . . ?
C03I N01X C036 N01B 2.4(7) . . . . ?
C03I N01X C03S N01K -85.7(7) . . . . ?
C03J N00Y C02S O00H -18.7(8) . . . . ?
C03J N00Y C02S N010 163.9(5) . . . . ?
C03J N00Y C037 N01K 86.5(7) . . . . ?
C03J N00Y C037 C02D -163.4(5) . . . . ?
C03J N01M C039 O00E 13.7(10) . . . . ?
C03J N01M C039 N01D -165.8(5) . . . . ?
C03J N01M C03I N01X -84.0(7) . . . . ?
C03J N01M C03I C03K 163.2(5) . . . . ?
C03K N01B C036 O00L 175.7(6) . . . . ?
C03K N01B C036 N01X -4.8(7) . . . . ?
C03K N01B C04E N01C 83.0(7) . . . . ?
C03K N01D C039 O00E -172.4(5) . . . . ?
C03K N01D C039 N01M 7.2(7) . . . . ?
C03K N01D C049 N01N -80.3(7) . . . . ?
C03L S003 C03O C047 178.1(6) . . . . ?
C03L S003 C03O N1 -5.6(10) . . . . ?
C03L S006 C03C C03G -179.0(5) . . . . ?
C03L S006 C03C N6 -0.1(11) . . . . ?
C03L C05N N1 C03O -5.2(13) . . . . ?
C03L C05N N6 C03C -0.4(14) . . . . ?
C03O S003 C03L C05N 1.7(7) . . . . ?
C03O S003 C03L N2 178.9(10) . . . . ?
C03O S009 C05N C03L 4.7(9) . . . . ?
C03O S009 C05N N6 178.7(10) . . . . ?
C03O C047 C04U C04Z 179.6(6) . . . . ?
C03O C047 C04V C04O -178.0(6) . . . . ?
C03P N013 C03E O00J 6.7(10) . . . . ?
C03P N013 C03E N02C -173.2(5) . . . . ?
C03P N013 C03T N019 -77.6(7) . . . . ?
C03P N013 C03T C04K 171.3(5) . . . . ?
C03P N01G C02D N010 79.4(7) . . . . ?
C03P N01G C02D C037 -170.2(5) . . . . ?
C03P N01G C02Z O00N -11.4(9) . . . . ?
C03P N01G C02Z N01K 168.2(5) . . . . ?
C03Q N01C C03X N01N -118.7(6) . . . . ?
C03Q N01C C03X C045 -6.9(7) . . . . ?
C03Q N01C C04E N01B 129.2(6) . . . . ?
C03Q N028 C045 N02F 113.3(6) . . . . ?
C03Q N028 C045 C03X 1.7(7) . . . . ?
C03Q N028 C04G N020 -112.0(7) . . . . ?
C03R N023 C04W N02P -121.4(7) . . . . ?
C03R N023 C04W C051 -10.1(8) . . . . ?
C03R N023 C05F N02A 115.8(7) . . . . ?
C03R N02B C051 N021 113.2(7) . . . . ?
C03R N02B C051 C04W 3.0(8) . . . . ?
C03R N02B C054 N02R -117.1(8) . . . . ?
C03S N01K C02Z O00N 4.6(9) . . . . ?
C03S N01K C02Z N01G -175.0(5) . . . . ?
C03S N01K C037 N00Y -79.0(7) . . . . ?
C03S N01K C037 C02D 170.3(5) . . . . ?
C03S N01X C036 O00L -19.3(10) . . . . ?
C03S N01X C036 N01B 161.2(6) . . . . ?
C03S N01X C03I N01M 87.8(7) . . . . ?
C03S N01X C03I C03K -158.7(5) . . . . ?
C03T N013 C03E O00J 174.6(6) . . . . ?
C03T N013 C03E N02C -5.3(7) . . . . ?
C03T N013 C03P N01G 85.5(7) . . . . ?
C03T N019 C02X O00C -170.8(6) . . . . ?
C03T N019 C02X N01J 7.1(7) . . . . ?
C03T N019 C03V N010 -89.1(7) . . . . ?
C03U N01Y C03W O00Z 170.3(6) . . . . ?
C03U N01Y C03W N01Q -10.6(8) . . . . ?
C03U N01Y C04X N027 82.0(8) . . . . ?
C03U N029 C04J O01A -171.1(6) . . . . ?
C03U N029 C04J N02H 11.9(7) . . . . ?
C03U N029 C059 N02Q -83.1(8) . . . . ?
C03V N010 C02D N01G -76.2(7) . . . . ?
C03V N010 C02D C037 173.7(5) . . . . ?
C03V N010 C02S O00H 2.4(9) . . . . ?
C03V N010 C02S N00Y 179.9(5) . . . . ?
C03V N019 C02X O00C -8.5(10) . . . . ?
C03V N019 C02X N01J 169.4(5) . . . . ?
C03V N019 C03T N013 81.3(7) . . . . ?
C03V N019 C03T C04K -167.8(5) . . . . ?
C03W N01Q C041 N01J 123.4(6) . . . . ?
C03W N01Q C04H N02H -121.7(7) . . . . ?
C03W N01Q C04H C03U -7.8(7) . . . . ?
C03W N01Y C03U N029 116.0(6) . . . . ?
C03W N01Y C03U C04H 5.5(7) . . . . ?
C03W N01Y C04X N027 -123.9(7) . . . . ?
C03X N01C C03Q O00P -169.8(6) . . . . ?
C03X N01C C03Q N028 8.2(7) . . . . ?
C03X N01C C04E N01B -82.6(7) . . . . ?
C03X N01N C048 O00V 170.9(7) . . . . ?
C03X N01N C048 N02F -5.8(8) . . . . ?
C03X N01N C049 N01D 78.1(7) . . . . ?
C03Y N01O C042 C05C 144.5(7) . . . . ?
C03Y N01O C042 C05J -36.4(10) . . . . ?
C03Y N01O C056 C055 -0.5(11) . . . . ?
C03Z N021 C04T O01F -11.5(11) . . . . ?
C03Z N021 C04T N02P 166.3(6) . . . . ?
C03Z N021 C051 N02B 85.5(8) . . . . ?
C03Z N021 C051 C04W -164.6(5) . . . . ?
C03Z N026 C044 O00T 16.5(10) . . . . ?
C03Z N026 C044 N027 -164.3(6) . . . . ?
C03Z N026 C05A N02R -86.8(8) . . . . ?
C03Z N026 C05A C053 163.2(6) . . . . ?
C041 N01J C02X O00C 8.5(11) . . . . ?
C041 N01J C02X N019 -169.4(6) . . . . ?
C041 N01J C04K N02C -80.9(8) . . . . ?
C041 N01J C04K C03T 165.8(6) . . . . ?
C041 N01Q C03W O00Z -14.8(10) . . . . ?
C041 N01Q C03W N01Y 166.1(5) . . . . ?
C041 N01Q C04H N02H 84.1(8) . . . . ?
C041 N01Q C04H C03U -161.9(5) . . . . ?
C042 N01O C03Y C04A 174.2(6) . . . . ?
C042 N01O C056 C055 -175.1(7) . . . . ?
C042 C05C C6 C05I 0.0(12) . . . . ?
C042 C05J C05M C05I 3.5(16) . . . . ?
C044 N026 C03Z N021 -126.4(6) . . . . ?
C044 N026 C05A N02R 120.6(7) . . . . ?
C044 N026 C05A C053 10.7(7) . . . . ?
C044 N027 C04X N01Y 121.2(7) . . . . ?
C044 N027 C053 N02Q -115.1(7) . . . . ?
C044 N027 C053 C05A -1.8(8) . . . . ?
C045 N028 C03Q O00P 171.9(6) . . . . ?
C045 N028 C03Q N01C -6.1(7) . . . . ?
C045 N028 C04G N020 81.5(8) . . . . ?
C045 N02F C048 O00V -168.6(7) . . . . ?
C045 N02F C048 N01N 8.2(8) . . . . ?
C045 N02F C04M N033 -87.7(8) . . . . ?
C047 C03O N1 C05N -176.7(7) . . . . ?
C047 C03O N0 C03L 178.6(7) . . . . ?
C047 C04U C04Z N01R -0.8(11) . . . . ?
C048 N01N C03X N01C 113.8(6) . . . . ?
C048 N01N C03X C045 1.4(7) . . . . ?
C048 N01N C049 N01D -126.9(6) . . . . ?
C048 N02F C045 N028 -118.1(6) . . . . ?
C048 N02F C045 C03X -7.1(7) . . . . ?
C048 N02F C04M N033 117.7(7) . . . . ?
C049 N01D C039 O00E -18.4(9) . . . . ?
C049 N01D C039 N01M 161.1(5) . . . . ?
C049 N01D C03K N01B 91.3(7) . . . . ?
C049 N01D C03K C03I -158.0(5) . . . . ?
C049 N01N C03X N01C -89.2(7) . . . . ?
C049 N01N C03X C045 158.3(5) . . . . ?
C049 N01N C048 O00V 13.7(11) . . . . ?
C049 N01N C048 N02F -163.1(5) . . . . ?
C04A C03G C055 C056 -0.4(11) . . . . ?
C04D N01R C04O C04V 177.0(6) . . . . ?
C04D N01R C04Z C04U -175.6(6) . . . . ?
C04D C05E C05K C058 -0.6(11) . . . . ?
C04D C05L C05R C058 -1.0(16) . . . . ?
C04E N01B C036 O00L 23.4(10) . . . . ?
C04E N01B C036 N01X -157.1(6) . . . . ?
C04E N01B C03K N01D -91.3(6) . . . . ?
C04E N01B C03K C03I 158.1(5) . . . . ?
C04E N01C C03Q O00P -18.7(10) . . . . ?
C04E N01C C03Q N028 159.4(6) . . . . ?
C04E N01C C03X N01N 90.4(7) . . . . ?
C04E N01C C03X C045 -157.8(5) . . . . ?
C04G N020 C04P O016 -14.2(11) . . . . ?
C04G N020 C04P N02A 166.3(6) . . . . ?
C04G N020 C04S N033 86.2(9) . . . . ?
C04G N020 C04S C05B -162.4(6) . . . . ?
C04G N028 C03Q O00P 4.2(11) . . . . ?
C04G N028 C03Q N01C -173.8(6) . . . . ?
C04G N028 C045 N02F -78.9(8) . . . . ?
C04G N028 C045 C03X 169.5(5) . . . . ?
C04H N01Q C03W O00Z -169.3(7) . . . . ?
C04H N01Q C03W N01Y 11.6(8) . . . . ?
C04H N01Q C041 N01J -84.8(7) . . . . ?
C04H N02H C04J O01A 174.0(7) . . . . ?
C04H N02H C04J N029 -9.1(8) . . . . ?
C04H N02H C04Q N02C 84.6(9) . . . . ?
C04J N029 C03U N01Y -120.8(6) . . . . ?
C04J N029 C03U C04H -9.6(7) . . . . ?
C04J N029 C059 N02Q 128.5(7) . . . . ?
C04J N02H C04H N01Q 116.5(6) . . . . ?
C04J N02H C04H C03U 2.9(7) . . . . ?
C04J N02H C04Q N02C -116.7(7) . . . . ?
C04K N01J C02X O00C 172.3(6) . . . . ?
C04K N01J C02X N019 -5.6(8) . . . . ?
C04K N01J C041 N01Q 81.2(8) . . . . ?
C04K N02C C03E O00J -174.9(6) . . . . ?
C04K N02C C03E N013 5.0(8) . . . . ?
C04K N02C C04Q N02H -87.3(9) . . . . ?
C04L N01I C02W O00I -8.8(10) . . . . ?
C04L N01I C02W N017 169.9(5) . . . . ?
C04L N01I C035 N01E 79.1(7) . . . . ?
C04L N01I C035 C032 -167.9(5) . . . . ?
C04L N01L C02Y N01S -77.1(7) . . . . ?
C04L N01L C02Y C02V 170.7(5) . . . . ?
C04L N01L C038 O00F 6.2(10) . . . . ?
C04L N01L C038 N011 -172.2(5) . . . . ?
C04M N02F C045 N028 85.1(8) . . . . ?
C04M N02F C045 C03X -163.9(6) . . . . ?
C04M N02F C048 O00V -11.8(11) . . . . ?
C04M N02F C048 N01N 165.0(6) . . . . ?
C04M N033 C04S N020 -76.3(9) . . . . ?
C04M N033 C04S C05B 171.9(6) . . . . ?
C04M N033 C05G O01U 2.8(12) . . . . ?
C04M N033 C05G N03A -171.5(6) . . . . ?
C04O N01R C04D C05E -140.1(7) . . . . ?
C04O N01R C04D C05L 40.9(10) . . . . ?
C04O N01R C04Z C04U 1.5(10) . . . . ?
C04P N020 C04G N028 112.0(7) . . . . ?
C04P N020 C04S N033 -114.3(7) . . . . ?
C04P N020 C04S C05B -2.9(8) . . . . ?
C04P N02A C05B N03A 116.8(7) . . . . ?
C04P N02A C05B C04S 5.8(8) . . . . ?
C04P N02A C05F N023 -111.0(7) . . . . ?
C04Q N02C C03E O00J -17.2(11) . . . . ?
C04Q N02C C03E N013 162.6(6) . . . . ?
C04Q N02C C04K N01J 86.3(8) . . . . ?
C04Q N02C C04K C03T -160.9(6) . . . . ?
C04Q N02H C04H N01Q -82.8(9) . . . . ?
C04Q N02H C04H C03U 163.6(6) . . . . ?
C04Q N02H C04J O01A 12.9(11) . . . . ?
C04Q N02H C04J N029 -170.2(6) . . . . ?
C04S N020 C04G N028 -90.3(8) . . . . ?
C04S N020 C04P O016 -173.9(7) . . . . ?
C04S N020 C04P N02A 6.6(9) . . . . ?
C04S N033 C04M N02F 79.4(9) . . . . ?
C04S N033 C05G O01U 171.1(7) . . . . ?
C04S N033 C05G N03A -3.2(9) . . . . ?
C04T N021 C03Z N026 122.8(7) . . . . ?
C04T N021 C051 N02B -118.5(7) . . . . ?
C04T N021 C051 C04W -8.6(7) . . . . ?
C04T N02P C04W N023 113.1(7) . . . . ?
C04T N02P C04W C051 2.0(7) . . . . ?
C04T N02P C05D N03A -108.9(8) . . . . ?
C04U C047 C04V C04O 3.0(10) . . . . ?
C04V C047 C04U C04Z -1.4(10) . . . . ?
C04W N023 C03R O015 -167.4(7) . . . . ?
C04W N023 C03R N02B 12.3(8) . . . . ?
C04W N023 C05F N02A -86.1(8) . . . . ?
C04W N02P C04T O01F 170.2(7) . . . . ?
C04W N02P C04T N021 -7.5(8) . . . . ?
C04W N02P C05D N03A 90.2(9) . . . . ?
C04X N01Y C03U N029 -87.1(8) . . . . ?
C04X N01Y C03U C04H 162.3(6) . . . . ?
C04X N01Y C03W O00Z 13.9(11) . . . . ?
C04X N01Y C03W N01Q -167.0(6) . . . . ?
C04X N027 C044 O00T -13.9(11) . . . . ?
C04X N027 C044 N026 166.9(6) . . . . ?
C04X N027 C053 N02Q 86.5(8) . . . . ?
C04X N027 C053 C05A -160.2(6) . . . . ?
C04Z N01R C04D C05E 36.9(9) . . . . ?
C04Z N01R C04D C05L -142.1(8) . . . . ?
C04Z N01R C04O C04V 0.1(10) . . . . ?
C051 N021 C03Z N026 -83.5(7) . . . . ?
C051 N021 C04T O01F -167.5(6) . . . . ?
C051 N021 C04T N02P 10.3(8) . . . . ?
C051 N02B C03R O015 170.5(7) . . . . ?
C051 N02B C03R N023 -9.2(8) . . . . ?
C051 N02B C054 N02R 82.8(9) . . . . ?
C052 N02Q C053 N027 118.8(7) . . . . ?
C052 N02Q C053 C05A 6.1(8) . . . . ?
C052 N02Q C059 N029 -126.2(7) . . . . ?
C052 N02R C054 N02B 113.7(8) . . . . ?
C052 N02R C05A N026 -109.9(7) . . . . ?
C052 N02R C05A C053 -0.1(8) . . . . ?
C053 N027 C044 O00T -172.0(6) . . . . ?
C053 N027 C044 N026 8.8(8) . . . . ?
C053 N027 C04X N01Y -82.8(8) . . . . ?
C053 N02Q C052 O01P 173.2(8) . . . . ?
C053 N02Q C052 N02R -6.3(9) . . . . ?
C053 N02Q C059 N029 83.7(8) . . . . ?
C054 N02B C03R O015 9.1(12) . . . . ?
C054 N02B C03R N023 -170.6(6) . . . . ?
C054 N02B C051 N021 -85.1(8) . . . . ?
C054 N02B C051 C04W 164.7(6) . . . . ?
C054 N02R C052 O01P -13.8(13) . . . . ?
C054 N02R C052 N02Q 165.7(7) . . . . ?
C054 N02R C05A N026 88.2(8) . . . . ?
C054 N02R C05A C053 -162.0(6) . . . . ?
C055 C03G C04A C03Y -0.3(10) . . . . ?
C056 N01O C03Y C04A -0.2(10) . . . . ?
C056 N01O C042 C05C -41.0(9) . . . . ?
C056 N01O C042 C05J 138.1(8) . . . . ?
C059 N029 C03U N01Y 88.5(7) . . . . ?
C059 N029 C03U C04H -160.3(6) . . . . ?
C059 N029 C04J O01A -19.9(11) . . . . ?
C059 N029 C04J N02H 163.2(6) . . . . ?
C059 N02Q C052 O01P 19.9(13) . . . . ?
C059 N02Q C052 N02R -159.6(7) . . . . ?
C059 N02Q C053 N027 -88.3(8) . . . . ?
C059 N02Q C053 C05A 159.0(6) . . . . ?
C05A N026 C03Z N021 84.3(7) . . . . ?
C05A N026 C044 O00T 168.3(6) . . . . ?
C05A N026 C044 N027 -12.5(7) . . . . ?
C05A N02R C052 O01P -175.6(8) . . . . ?
C05A N02R C052 N02Q 3.9(9) . . . . ?
C05A N02R C054 N02B -86.0(9) . . . . ?
C05B N02A C04P O016 172.6(7) . . . . ?
C05B N02A C04P N020 -7.9(9) . . . . ?
C05B N02A C05F N023 91.7(8) . . . . ?
C05B N03A C05D N02P -80.6(10) . . . . ?
C05B N03A C05G O01U -173.0(8) . . . . ?
C05B N03A C05G N033 1.2(9) . . . . ?
C05C C042 C05J C05M -0.1(14) . . . . ?
C05D N02P C04T O01F 7.6(12) . . . . ?
C05D N02P C04T N021 -170.2(6) . . . . ?
C05D N02P C04W N023 -84.4(8) . . . . ?
C05D N02P C04W C051 164.5(6) . . . . ?
C05D N03A C05B N02A 74.1(9) . . . . ?
C05D N03A C05B C04S -175.2(6) . . . . ?
C05D N03A C05G O01U 3.3(13) . . . . ?
C05D N03A C05G N033 177.5(6) . . . . ?
C05E C04D C05L C05R 1.2(14) . . . . ?
C05F N023 C03R O015 -7.5(11) . . . . ?
C05F N023 C03R N02B 172.2(6) . . . . ?
C05F N023 C04W N02P 78.7(9) . . . . ?
C05F N023 C04W C051 -170.1(6) . . . . ?
C05F N02A C04P O016 13.5(12) . . . . ?
C05F N02A C04P N020 -166.9(6) . . . . ?
C05F N02A C05B N03A -84.0(8) . . . . ?
C05F N02A C05B C04S 165.0(6) . . . . ?
C05G N033 C04M N02F -113.8(7) . . . . ?
C05G N033 C04S N020 115.5(7) . . . . ?
C05G N033 C04S C05B 3.7(8) . . . . ?
C05G N03A C05B N02A -109.6(7) . . . . ?
C05G N03A C05B C04S 1.1(8) . . . . ?
C05G N03A C05D N02P 103.4(9) . . . . ?
C05J C042 C05C C6 -1.6(11) . . . . ?
C05K C058 C05R C05L 0.0(15) . . . . ?
C05L C04D C05E C05K -0.4(12) . . . . ?
C05M C05I C6 C05C 3.4(13) . . . . ?
C05N S004 C03C C03G 178.4(5) . . . . ?
C05N S004 C03C N2 -3.7(9) . . . . ?
C05N S009 C03O C047 -180.0(6) . . . . ?
C05N S009 C03O N0 -4.3(12) . . . . ?
C05N C03L N2 C03C -2.5(13) . . . . ?
C05N C03L N0 C03O -0.5(14) . . . . ?
C05R C058 C05K C05E 0.8(13) . . . . ?
C6 C05I C05M C05J -5.2(15) . . . . ?
I15 C05I C05M C05J 175.2(7) . . . . ?
I15 C05I C6 C05C -176.9(6) . . . . ?
I18 C058 C05K C05E -177.8(6) . . . . ?
I18 C058 C05R C05L 178.7(8) . . . . ?
N1 C03O C047 C04U 8.0(12) . . . . ?
N1 C03O C047 C04V -170.9(10) . . . . ?
N2 C03C C03G C04A -1.6(13) . . . . ?
N2 C03C C03G C055 -179.7(10) . . . . ?
N2 C03L C05N S004 -0.6(10) . . . . ?
N2 C03L C05N N1 -176.5(9) . . . . ?
N6 C03C C03G C04A 177.9(11) . . . . ?
N6 C03C C03G C055 -0.1(14) . . . . ?
N0 C03L C05N S009 -3.7(12) . . . . ?
N0 C03L C05N N6 -178.9(10) . . . . ?
N0 C03O C047 C04U -174.0(12) . . . . ?
N0 C03O C047 C04V 7.1(14) . . . . ?
