#------------------------------------------------------------------------------
#$Date: 2022-06-30 00:57:02 +0300 (Thu, 30 Jun 2022) $
#$Revision: 276408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130310.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_7130310
loop_
_publ_author_name
'Koehler, Victor'
'Gauthier, Maxime'
'Yao, Chenhao'
'Fournel-Marotte, Karine'
'Waeles, Philip'
'Kauffmann, Brice'
'Huc, Ivan'
'Coutrot, Frédéric'
'Ferrand, Yann'
_publ_section_title
;
 [3]Foldarotaxane-Mediated Synthesis of an Improbable [2]Rotaxane
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03066G
_journal_year                    2022
_chemical_formula_moiety         'C239 H224 F13 N39 O36, C28 H35 N3 O6'
_chemical_formula_sum            'C267 H259 F13 N42 O42'
_chemical_formula_weight         4975.15
_chemical_name_systematic        634
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-27 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   28.3005(4)
_cell_length_b                   47.5333(10)
_cell_length_c                   51.9586(7)
_cell_measurement_reflns_used    24600
_cell_measurement_temperature    135
_cell_measurement_theta_max      48.7830
_cell_measurement_theta_min      1.9970
_cell_volume                     69896(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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    'SHELXD  (Sheldrick, 2008)'
_diffrn_ambient_temperature      135
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -34.00   1.00   30.00    --  -64.90  30.00 144.00   31
  2  ω   -120.00 -85.00   1.00   30.00    --  -64.90  30.00 144.00   35
  3  ω    -87.00 -21.00   1.00    1.00    --    0.00  28.00 -60.00   66
  4  ω    -15.00  46.00   1.00    1.00    --    0.00  28.00 -60.00   61
  5  ω    -19.00   6.00   1.00    1.00    --    5.00  30.00 144.00   25
  6  ω   -153.00-116.00   1.00   30.00    --  -64.90  46.00 -60.00   37
  7  ω   -154.00 -53.00   1.00   30.00    --  -64.90  28.00 -60.00  101
  8  ω   -144.00-118.00   1.00   30.00    --  -64.90  18.00 -90.00   26
  9  ω    -85.00  24.00   1.00   30.00    --  -64.90  46.00 -60.00  109
 10  ω    -82.00 -56.00   1.00   30.00    --  -64.90  18.00 -90.00   26
 11  ω    -31.00  -6.00   1.00   30.00    --  -64.90  30.00 144.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0515340000
_diffrn_orient_matrix_UB_12      -0.0046879000
_diffrn_orient_matrix_UB_13      -0.0085718000
_diffrn_orient_matrix_UB_21      0.0140736000
_diffrn_orient_matrix_UB_22      -0.0284417000
_diffrn_orient_matrix_UB_23      -0.0119703000
_diffrn_orient_matrix_UB_31      -0.0106364000
_diffrn_orient_matrix_UB_32      -0.0148304000
_diffrn_orient_matrix_UB_33      0.0257079000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            160074
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        51.380
_diffrn_reflns_theta_max         51.380
_diffrn_reflns_theta_min         2.006
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    0.946
_exptl_crystal_description       block
_exptl_crystal_F_000             20864
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3320
_refine_ls_number_reflns         37609
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          3.297
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2948
_refine_ls_wR_factor_ref         0.3297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21419
_reflns_number_total             37609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03066g2.cif
_cod_data_source_block           634
_cod_database_code               7130310
_publcif_datablock.id            {8b75e194-ef77-459c-be9c-78e0c002087f}
_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.
;
_cell_oxdiff_angle_alpha         89.9632(16)
_cell_oxdiff_angle_beta          89.9940(14)
_cell_oxdiff_angle_gamma         89.9692(18)
_cell_oxdiff_length_a            28.2829(6)
_cell_oxdiff_length_b            47.5236(12)
_cell_oxdiff_length_c            52.0015(8)
_cell_oxdiff_measurement_reflns_used 24600
_cell_oxdiff_volume              69896(2)
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C338-C320
 1.54 with sigma of 0.02
 C330-C2
 1.54 with sigma of 0.02
 C306-C30
 1.54 with sigma of 0.002
 C24-C21
 1.54 with sigma of 0.02
 C47-C2AA = C3-C2AA = C9-C2AA
 1.54 with sigma of 0.02
 C6-C2
 2.8 with sigma of 0.02
 C330-C2 = C6-C330 = C330-C304
 1.54 with sigma of 0.002
 C24-C21 = C3AA-C24 = C318-C24
 1.54 with sigma of 0.02
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1 \\sim C4_1-C5_1 \\sim C5_1-C6_1
\\sim C6_1-C1_1
 with sigma of 0.02
 C1_1-C5_1 \\sim C1_1-C5_1 \\sim C4_1-C2_1 \\sim C4_1-C6_1 \\sim C6_1-C2_1
\\sim C5_1-C3_1
 with sigma of 0.04
3. Restrained planarity
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, C306, C337, C295
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C328, C49, C269
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C21, C24, C3AA, C318, O217
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C9, C2AA, C3, C47, O309
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C21, C3AA, C318, O217
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H15D(0.5) H15E(0.5) H15F(0.5) H15G(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) H23D(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5)
7.a Ternary CH refined with riding coordinates:
 C268(H268), C284(H284), C286(H286), C293(H293), C306(H306), C307(H307),
 C312(H312), C314(H314), C320(H320), C328(H328), C330(H330), C332(H332),
 C24(H24), C12(H12), C2AA(H2AA), C4(H4), C5(H5)
7.b Secondary CH2 refined with riding coordinates:
 C074(H07A,H07B), C084(H08A,H08B), C110(H11A,H11B), C114(H11C,H11D), C117(H11E,
 H11F), C142(H14A,H14B), C157(H15D,H15E), C157(H15F,H15G), C161(H16A,H16B),
 C187(H18A,H18B), C204(H20A,H20B), C220(H22A,H22B), C225(H22F,H22G), C235(H23A,
 H23B), C235(H23C,H23D), C241(H24A,H24B), C254(H25A,H25B), C262(H26A,H26B),
 C264(H26C,H26D), C267(H26E,H26F), C269(H26G,H26H), C295(H29A,H29B), C302(H30A,
 H30B), C304(H30C,H30D), C316(H31D,H31E), C318(H31I,H31J), C20(H20C,H20D),
 C47(H47A,H47B)
7.c Aromatic/amide H refined with riding coordinates:
 N027(H027), N028(H028), N035(H035), N036(H036), N040(H040), N048(H048),
 N051(H051), C058(H058), C063(H063), N066(H066), N071(H071), N076(H076),
 C081(H081), N083(H083), N086(H086), N087(H087), N088(H088), N095(H095),
 C109(H109), N115(H115), N116(H116), N119(H119), C122(H122), N124(H124),
 C130(H130), N138(H138), C144(H144), C145(H145), N150(H150), C152(H152),
 C153(H153), C156(H156), C159(H159), C163(H163), C165(H165), C166(H166),
 C170(H170), C172(H172), C174(H174), C175(H175), C178(H178), C182(H182),
 C184(H184), C190(H190), C194(H194), C197(H197), C198(H198), C199(H199),
 C200(H200), C202(H202), C208(H208), C215(H215), C216(H216), C218(H218),
 C221(H221), C222(H222), C223(H223), C226(H226), C227(H227), C230(H230),
 C231(H231), C236(H236), C246(H246), C250(H250), C251(H251), C255(H255),
 C256(H256), C263(H263), C266(H266), C271(H271), C275(H275), C279(H279),
 C280(H280), C281(H281), C282(H282), C288(H288), C289(H289), C290(H290),
 C292(H292), C294(H294), C296(H296), C301(H301), C313(H313), C315(H315), C1(H1),
  C2(H2), C3(H3), C4(H4), C5(H5)
7.d Idealised Me refined as rotating group:
 C229(H22C,H22D,H22E), C297(H29C,H29D,H29E), C305(H30E,H30F,H30G), C311(H31A,
 H31B,H31C), C317(H31F,H31G,H31H), C322(H32A,H32B,H32C), C323(H32D,H32E,H32F),
 C324(H32G,H32H,H32I), C325(H32J,H32K,H32L), C326(H32M,H32N,H32O), C329(H32P,
 H32Q,H32R), C331(H33A,H33B,H33C), C334(H33D,H33E,H33F), C335(H33G,H33H,H33I),
 C337(H33J,H33K,H33L), C338(H33M,H33N,H33O), C339(H33P,H33Q,H33R), C15(H15A,
 H15B,H15C), C44(H44A,H44B,H44C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C30(H30H,
 H30I,H30J), C0AA(H0AA,H0AB,H0AC), C49(H49A,H49B,H49C), C3AA(H3AA,H3AB,H3AC),
 C1AA(H1AA,H1AB,H1AC), C50(H50A,H50B,H50C), C39(H39A,H39B,H39C), C4AA(H4AA,H4AB,
 H4AC), C35(H35A,H35B,H35C), C2(H2A,H2B,H2C), C21(H21A,H21B,H21C), C9(H9A,H9B,
 H9C), C3(H3A,H3B,H3C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id vk634
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.729
_oxdiff_exptl_absorpt_empirical_full_min 0.563
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
F001 F 0.61683(10) 0.25213(8) 0.18907(5) 0.1108(10) Uani 1 1 d . . . . .
F002 F 0.65720(10) 0.26039(8) 0.10457(6) 0.1053(9) Uani 1 1 d . . . . .
F003 F 0.59367(10) 0.19789(7) 0.09819(6) 0.1087(10) Uani 1 1 d . . . . .
F004 F 0.41673(11) 0.21930(8) 0.12357(5) 0.1072(10) Uani 1 1 d . . . . .
F005 F 0.74054(11) 0.18900(8) 0.10238(6) 0.1096(10) Uani 1 1 d . . . . .
F006 F 0.50809(10) 0.15940(8) 0.07718(6) 0.1143(10) Uani 1 1 d . . . . .
F007 F 0.51994(11) 0.14959(8) 0.21153(6) 0.1170(10) Uani 1 1 d . . . . .
F008 F 0.52438(10) 0.22510(8) 0.17149(5) 0.1051(10) Uani 1 1 d . . . . .
F009 F 0.64224(11) 0.15142(8) 0.20609(6) 0.1201(11) Uani 1 1 d . . . . .
F010 F 0.39064(11) 0.15929(8) 0.18832(6) 0.1189(11) Uani 1 1 d . . . . .
O011 O 0.77556(12) 0.22429(10) 0.18929(7) 0.1058(12) Uani 1 1 d . . . . .
F012 F 0.43660(12) 0.08715(10) 0.15032(6) 0.1174(10) Uani 1 1 d . . . . .
O013 O 0.98123(13) 0.24848(11) 0.14888(7) 0.1328(16) Uani 1 1 d . . . . .
F014 F 0.55452(12) 0.09510(10) 0.14275(6) 0.1226(11) Uani 1 1 d . . . . .
O015 O 0.37907(12) 0.15853(11) 0.08479(7) 0.0983(11) Uani 1 1 d . . . . .
N016 N 0.50905(14) 0.25949(12) 0.13172(10) 0.0967(14) Uani 1 1 d . . . . .
O017 O 0.39794(14) 0.29856(11) 0.23329(7) 0.1113(12) Uani 1 1 d . . . . .
O018 O 0.31864(13) 0.24384(10) 0.22503(8) 0.1185(14) Uani 1 1 d . . . . .
F019 F 0.66082(12) 0.12296(9) 0.12748(6) 0.1220(11) Uani 1 1 d . . . . .
O020 O 0.46607(12) 0.21020(10) 0.28128(8) 0.1171(13) Uani 1 1 d . . . . .
O021 O 0.67870(13) 0.30835(10) 0.00009(8) 0.1183(13) Uani 1 1 d . . . . .
O022 O 0.51879(13) 0.28566(10) 0.06911(8) 0.1131(13) Uani 1 1 d . . . . .
O023 O 0.73090(12) 0.19692(11) 0.27846(8) 0.1246(15) Uani 1 1 d . . . . .
C024 C 0.5940(2) 0.20743(17) 0.07373(11) 0.0943(17) Uani 1 1 d . . . . .
O025 O 0.63836(14) 0.19315(11) -0.01299(8) 0.1329(15) Uani 1 1 d . . . . .
O026 O 0.57515(14) 0.24395(11) 0.27985(8) 0.1234(15) Uani 1 1 d . . . . .
N027 N 0.54876(16) 0.24610(13) 0.08819(8) 0.0991(14) Uani 1 1 d . . . . .
H027 H 0.551132 0.238114 0.102986 0.119 Uiso 1 1 calc R U . . .
N028 N 0.30378(15) 0.19671(12) 0.09752(9) 0.0988(14) Uani 1 1 d . . . . .
H028 H 0.324542 0.186363 0.090013 0.119 Uiso 1 1 calc R U . . .
N029 N 0.75641(17) 0.26720(12) 0.14633(9) 0.1022(14) Uani 1 1 d . . . . .
N030 N 0.48345(14) 0.22964(12) 0.21674(10) 0.0991(14) Uani 1 1 d . . . . .
N031 N 0.58797(16) 0.30088(15) 0.16480(10) 0.1083(16) Uani 1 1 d . . . . .
O032 O 0.48645(14) 0.20429(11) -0.02880(8) 0.1303(16) Uani 1 1 d . . . . .
O033 O 0.81105(14) 0.08922(12) 0.16761(9) 0.1209(14) Uani 1 1 d . . . . .
N034 N 0.77921(16) 0.14129(14) 0.12211(10) 0.1036(15) Uani 1 1 d . . . . .
N035 N 0.74176(16) 0.20009(11) 0.15675(8) 0.1066(15) Uani 1 1 d . . . . .
H035 H 0.747083 0.190162 0.143219 0.128 Uiso 1 1 calc R U . . .
N036 N 0.73855(17) 0.20237(13) 0.05407(9) 0.1000(14) Uani 1 1 d . . . . .
H036 H 0.726098 0.210985 0.066948 0.120 Uiso 1 1 calc R U . . .
O037 O 0.35843(15) 0.11326(11) 0.09508(7) 0.1129(13) Uani 1 1 d . . . . .
N038 N 0.79187(16) 0.25362(12) 0.10869(9) 0.1017(14) Uani 1 1 d . . . . .
C039 C 0.59039(19) 0.27150(18) 0.20244(12) 0.1011(18) Uani 1 1 d . . . . .
N040 N 0.42159(14) 0.24014(11) 0.07671(9) 0.1010(14) Uani 1 1 d . . . . .
H040 H 0.437160 0.225794 0.082166 0.121 Uiso 1 1 calc R U . . .
O041 O 0.74913(13) 0.20722(10) 0.01027(8) 0.1115(13) Uani 1 1 d . . . . .
O042 O 0.84578(15) 0.21720(12) 0.08552(8) 0.1142(13) Uani 1 1 d . . . . .
O043 O 0.68639(15) 0.31593(14) 0.20210(8) 0.1222(15) Uani 1 1 d . . . . .
N044 N 0.69255(17) 0.24967(15) 0.05788(9) 0.1045(16) Uani 1 1 d . . . . .
N045 N 0.36401(15) 0.23910(11) 0.16211(10) 0.1033(14) Uani 1 1 d . . . . .
N046 N 0.29667(15) 0.16130(16) 0.12707(9) 0.1043(15) Uani 1 1 d . . . . .
O047 O 0.26078(15) 0.23723(11) 0.09245(8) 0.1224(14) Uani 1 1 d . . . . .
N048 N 0.44489(16) 0.07162(14) 0.19788(11) 0.1193(17) Uani 1 1 d . . . . .
H048 H 0.438386 0.088037 0.191886 0.143 Uiso 1 1 calc R U . . .
O049 O 0.50509(16) 0.35775(13) 0.20598(8) 0.1217(14) Uani 1 1 d . . . . .
C050 C 0.6163(2) 0.18987(16) 0.05514(11) 0.0924(16) Uani 1 1 d . . . . .
N051 N 0.59520(15) 0.23871(15) 0.23751(9) 0.1070(16) Uani 1 1 d . . . . .
H051 H 0.608320 0.227435 0.226721 0.128 Uiso 1 1 calc R U . . .
N052 N 0.71709(16) 0.25133(18) 0.23199(9) 0.1089(17) Uani 1 1 d . . . . .
N053 N 0.63619(17) 0.16531(15) 0.06217(9) 0.1013(15) Uani 1 1 d . . . . .
O054 O 0.42850(15) 0.33201(12) 0.14328(8) 0.1151(13) Uani 1 1 d . . . . .
C055 C 0.5124(2) 0.16031(19) 0.05113(12) 0.1013(19) Uani 1 1 d . . . . .
C056 C 0.6161(2) 0.19988(18) 0.02951(11) 0.1038(19) Uani 1 1 d . . . . .
C057 C 0.7583(2) 0.17791(18) 0.06012(12) 0.0990(18) Uani 1 1 d . . . . .
C058 C 0.41830(18) 0.11586(15) 0.04179(10) 0.0780(15) Uani 1 1 d . . . . .
H058 H 0.410789 0.121770 0.058355 0.094 Uiso 1 1 calc R U . . .
N059 N 0.32921(17) 0.19913(13) 0.04706(10) 0.1049(15) Uani 1 1 d . . . . .
N060 N 0.47059(17) 0.20379(15) 0.05070(9) 0.1030(15) Uani 1 1 d . . . . .
N061 N 0.62229(16) 0.18595(17) 0.24666(10) 0.1076(16) Uani 1 1 d . . . . .
O062 O 0.40495(12) 0.12879(12) 0.29886(9) 0.1340(17) Uani 1 1 d . . . . .
C063 C 0.5944(2) 0.22567(18) 0.02376(11) 0.1068(19) Uani 1 1 d . . . . .
H063 H 0.594699 0.232255 0.006904 0.128 Uiso 1 1 calc R U . . .
O064 O 0.75771(15) 0.33089(12) 0.07569(8) 0.1195(13) Uani 1 1 d . . . . .
C065 C 0.4937(2) 0.18285(17) 0.03818(12) 0.0965(17) Uani 1 1 d . . . . .
N066 N 0.78039(16) 0.13317(14) 0.17275(10) 0.1079(16) Uani 1 1 d . . . . .
H066 H 0.769264 0.147047 0.164030 0.129 Uiso 1 1 calc R U . . .
C067 C 0.5487(2) 0.31583(18) 0.20443(13) 0.1016(18) Uani 1 1 d . . . . .
C068 C 0.5715(2) 0.23195(17) 0.06802(11) 0.0956(17) Uani 1 1 d . . . . .
C069 C 0.7673(2) 0.27417(18) 0.12097(12) 0.0972(17) Uani 1 1 d . . . . .
C070 C 0.4947(2) 0.24691(15) 0.17526(12) 0.0975(17) Uani 1 1 d . . . . .
N071 N 0.72477(14) 0.27749(12) 0.18523(9) 0.1009(14) Uani 1 1 d . . . . .
H071 H 0.734649 0.260955 0.189271 0.121 Uiso 1 1 calc R U . . .
N072 N 0.76363(15) 0.16225(16) 0.20624(10) 0.1081(16) Uani 1 1 d . . . . .
C073 C 0.3912(2) 0.24237(15) 0.11903(13) 0.1003(18) Uani 1 1 d . . . . .
C074 C 0.60941(17) 0.18677(14) 0.15759(10) 0.1002(17) Uani 1 1 d . . . . .
H07A H 0.600831 0.204117 0.148935 0.120 Uiso 1 1 calc R U . . .
H07B H 0.603851 0.189378 0.175852 0.120 Uiso 1 1 calc R U . . .
N075 N 0.93815(18) 0.24295(16) 0.15908(10) 0.1233(19) Uani 1 1 d . . . . .
N076 N 0.49702(18) 0.18790(16) 0.24643(10) 0.1055(15) Uani 1 1 d . . . . .
H076 H 0.502547 0.190884 0.230387 0.127 Uiso 1 1 calc R U . . .
O077 O 0.84354(15) 0.24075(11) 0.04812(8) 0.1314(15) Uani 1 1 d . . . . .
N078 N 0.41376(17) 0.11668(17) 0.21995(11) 0.1083(15) Uani 1 1 d . . . . .
N079 N 0.68843(16) 0.08526(14) 0.16295(13) 0.1150(16) Uani 1 1 d . . . . .
C080 C 0.3364(2) 0.24960(16) 0.18046(12) 0.1009(18) Uani 1 1 d . . . . .
C081 C 0.3642(2) 0.19327(18) 0.24927(13) 0.114(2) Uani 1 1 d . . . . .
H081 H 0.352558 0.210079 0.255870 0.137 Uiso 1 1 calc R U . . .
O082 O 0.37266(14) 0.17554(11) -0.01275(8) 0.1279(15) Uani 1 1 d . . . . .
N083 N 0.74593(15) 0.19655(18) 0.23509(9) 0.1112(18) Uani 1 1 d . . . . .
H083 H 0.746480 0.207135 0.221672 0.133 Uiso 1 1 calc R U . . .
C084 C 0.66171(18) 0.18123(14) 0.15330(10) 0.1037(18) Uani 1 1 d . . . . .
H08A H 0.670087 0.163401 0.161166 0.124 Uiso 1 1 calc R U . . .
H08B H 0.667745 0.179739 0.134977 0.124 Uiso 1 1 calc R U . . .
O085 O 0.63537(16) 0.15347(12) 0.32037(9) 0.1430(17) Uani 1 1 d . . . . .
N086 N 0.67238(16) 0.11774(13) 0.07766(11) 0.1104(15) Uani 1 1 d . . . . .
H086 H 0.658470 0.131129 0.085818 0.132 Uiso 1 1 calc R U . . .
N087 N 0.55043(19) 0.11554(16) 0.05539(10) 0.1160(16) Uani 1 1 d . . . . .
H087 H 0.546665 0.117885 0.071669 0.139 Uiso 1 1 calc R U . . .
N088 N 0.38388(16) 0.15584(15) 0.02764(9) 0.1058(16) Uani 1 1 d . . . . .
H088 H 0.378650 0.158609 0.043743 0.127 Uiso 1 1 calc R U . . .
C089 C 0.7799(2) 0.14627(18) 0.09594(13) 0.1063(19) Uani 1 1 d . . . . .
C090 C 0.47525(19) 0.25019(16) 0.19940(12) 0.0929(16) Uani 1 1 d . . . . .
C091 C 0.6699(2) 0.27481(18) 0.06141(12) 0.0950(17) Uani 1 1 d . . . . .
C092 C 0.45879(19) 0.28974(16) 0.15963(12) 0.0974(17) Uani 1 1 d . . . . .
C093 C 0.5762(2) 0.29586(19) 0.19041(13) 0.1054(19) Uani 1 1 d . . . . .
O094 O 0.41269(14) 0.26814(12) 0.04115(8) 0.1181(14) Uani 1 1 d . . . . .
N095 N 0.35987(19) 0.21023(17) 0.20384(10) 0.1138(17) Uani 1 1 d . . . . .
H095 H 0.370639 0.206602 0.188728 0.137 Uiso 1 1 calc R U . . .
C096 C 0.3934(2) 0.1457(2) 0.25724(13) 0.110(2) Uani 1 1 d . . . . .
C097 C 0.4878(2) 0.26580(16) 0.15497(12) 0.0968(17) Uani 1 1 d . . . . .
C098 C 0.6279(2) 0.30429(18) 0.09116(12) 0.1040(18) Uani 1 1 d . . . . .
C099 C 0.2883(2) 0.21948(19) 0.08472(12) 0.1069(19) Uani 1 1 d . . . . .
N100 N 0.45912(17) 0.05536(12) 0.10870(13) 0.1101(15) Uani 1 1 d . . . . .
C101 C 0.4542(2) 0.22470(18) 0.03742(12) 0.1005(18) Uani 1 1 d . . . . .
C102 C 0.44551(19) 0.27384(17) 0.20355(12) 0.0987(18) Uani 1 1 d . . . . .
C103 C 0.6548(2) 0.14980(18) 0.04392(13) 0.1065(19) Uani 1 1 d . . . . .
O104 O 0.69368(17) 0.10546(11) 0.03693(10) 0.1357(15) Uani 1 1 d . . . . .
O105 O 0.83414(18) 0.08242(14) 0.07087(9) 0.1403(16) Uani 1 1 d . . . . .
C106 C 0.5797(2) 0.26474(18) 0.22768(12) 0.1041(19) Uani 1 1 d . . . . .
C107 C 0.3630(2) 0.25309(15) 0.13923(13) 0.0974(17) Uani 1 1 d . . . . .
O108 O 0.93626(16) 0.27796(14) 0.18872(10) 0.1449(18) Uani 1 1 d . . . . .
C109 C 0.43849(19) 0.29295(15) 0.18397(13) 0.1016(17) Uani 1 1 d . . . . .
H109 H 0.419539 0.308563 0.187082 0.122 Uiso 1 1 calc R U . . .
C110 C 0.69242(16) 0.20414(14) 0.16445(10) 0.1029(19) Uani 1 1 d . . . . .
H11A H 0.681426 0.222317 0.158449 0.123 Uiso 1 1 calc R U . . .
H11B H 0.690120 0.203870 0.183075 0.123 Uiso 1 1 calc R U . . .
C111 C 0.6114(2) 0.2012(2) 0.26695(12) 0.107(2) Uani 1 1 d . . . . .
C112 C 0.3853(2) 0.1633(2) 0.21415(13) 0.108(2) Uani 1 1 d . . . . .
C113 C 0.2887(2) 0.1884(2) 0.12232(12) 0.1005(18) Uani 1 1 d . . . . .
C114 C 0.52450(17) 0.16994(13) 0.14504(10) 0.0976(17) Uani 1 1 d . . . . .
H11C H 0.512449 0.175320 0.161811 0.117 Uiso 1 1 calc R U . . .
H11D H 0.521306 0.186062 0.133734 0.117 Uiso 1 1 calc R U . . .
N115 N 0.41799(16) 0.13344(12) 0.11546(9) 0.1083(15) Uani 1 1 d . . . . .
H115 H 0.422665 0.116832 0.121512 0.130 Uiso 1 1 calc R U . . .
N116 N 0.44855(18) 0.07637(16) 0.06026(10) 0.1147(16) Uani 1 1 d . . . . .
H116 H 0.439249 0.083599 0.074564 0.138 Uiso 1 1 calc R U . . .
C117 C 0.44681(18) 0.15646(14) 0.12538(11) 0.1007(17) Uani 1 1 d . . . . .
H11E H 0.430229 0.165470 0.139495 0.121 Uiso 1 1 calc R U . . .
H11F H 0.451217 0.170357 0.111924 0.121 Uiso 1 1 calc R U . . .
C118 C 0.6516(2) 0.27973(17) 0.08598(12) 0.0973(17) Uani 1 1 d . . . . .
N119 N 0.60986(16) 0.30717(13) 0.11666(9) 0.1058(15) Uani 1 1 d . . . . .
H119 H 0.615221 0.293403 0.126996 0.127 Uiso 1 1 calc R U . . .
C120 C 0.5341(2) 0.13772(19) 0.04007(12) 0.1058(19) Uani 1 1 d . . . . .
O121 O 0.57288(18) 0.35029(13) 0.11532(9) 0.1301(16) Uani 1 1 d . . . . .
C122 C 0.45787(19) 0.22738(17) 0.01032(13) 0.112(2) Uani 1 1 d . . . . .
H122 H 0.445643 0.242939 0.001758 0.135 Uiso 1 1 calc R U . . .
C123 C 0.50184(19) 0.27779(17) 0.11321(12) 0.0937(17) Uani 1 1 d . . . . .
N124 N 0.29435(17) 0.12266(17) 0.15250(10) 0.1100(16) Uani 1 1 d . . . . .
H124 H 0.311080 0.115609 0.140287 0.132 Uiso 1 1 calc R U . . .
C125 C 0.4079(2) 0.1228(2) 0.27362(13) 0.115(2) Uani 1 1 d . . . . .
C126 C 0.7987(2) 0.12681(18) 0.07799(14) 0.1068(19) Uani 1 1 d . . . . .
O127 O 0.27765(15) 0.30883(11) 0.14811(8) 0.1233(14) Uani 1 1 d . . . . .
C128 C 0.73435(19) 0.21629(17) 0.03152(14) 0.1041(19) Uani 1 1 d . . . . .
C129 C 0.8053(2) 0.25968(19) 0.08439(13) 0.110(2) Uani 1 1 d . . . . .
C130 C 0.4755(2) 0.30292(16) 0.11532(12) 0.1045(18) Uani 1 1 d . . . . .
H130 H 0.472405 0.315246 0.101519 0.125 Uiso 1 1 calc R U . . .
C131 C 0.4254(2) 0.27633(19) 0.22947(12) 0.1016(19) Uani 1 1 d . . . . .
C132 C 0.6383(2) 0.1591(2) 0.25067(13) 0.1046(19) Uani 1 1 d . . . . .
C133 C 0.5110(2) 0.1620(2) 0.25472(13) 0.109(2) Uani 1 1 d . . . . .
C134 C 0.4643(2) 0.23320(17) 0.24016(12) 0.1007(18) Uani 1 1 d . . . . .
C135 C 1.0631(2) 0.2385(2) 0.14849(14) 0.143(3) Uani 1 1 d . . . . .
C136 C 0.77937(18) 0.21075(15) 0.16925(12) 0.0999(18) Uani 1 1 d . . . . .
C137 C 0.7598(2) 0.17066(17) 0.08593(13) 0.1000(17) Uani 1 1 d . . . . .
N138 N 0.57425(16) 0.06438(13) 0.18390(13) 0.1174(16) Uani 1 1 d . . . . .
H138 H 0.564496 0.081513 0.183877 0.141 Uiso 1 1 calc R U . . .
C139 C 0.7032(2) 0.2925(2) 0.20442(13) 0.110(2) Uani 1 1 d . . . . .
C140 C 0.6645(2) 0.29447(19) 0.04246(12) 0.107(2) Uani 1 1 d . . . . .
C141 C 0.5240(2) 0.1419(2) 0.23667(13) 0.105(2) Uani 1 1 d . . . . .
C142 C 0.49491(18) 0.14651(13) 0.13477(11) 0.0988(17) Uani 1 1 d . . . . .
H14A H 0.490461 0.132548 0.148171 0.119 Uiso 1 1 calc R U . . .
H14B H 0.511495 0.137554 0.120636 0.119 Uiso 1 1 calc R U . . .
C143 C 0.71619(18) 0.2385(2) 0.25485(12) 0.105(2) Uani 1 1 d . . . . .
C144 C 0.7675(2) 0.1499(2) 0.25067(14) 0.112(2) Uani 1 1 d . . . . .
H144 H 0.763672 0.154833 0.267860 0.134 Uiso 1 1 calc R U . . .
C145 C 0.3773(2) 0.1714(2) 0.26564(13) 0.118(2) Uani 1 1 d . . . . .
H145 H 0.375099 0.174375 0.283287 0.141 Uiso 1 1 calc R U . . .
C146 C 0.4763(2) 0.20965(19) 0.25840(13) 0.105(2) Uani 1 1 d . . . . .
C147 C 0.4075(2) 0.13109(19) 0.02127(12) 0.108(2) Uani 1 1 d . . . . .
C148 C 0.5839(2) 0.0529(2) 0.15933(17) 0.119(2) Uani 1 1 d . . . . .
C149 C 0.3371(2) 0.23530(19) 0.20564(13) 0.1033(19) Uani 1 1 d . . . . .
N150 N 0.67406(19) 0.09927(17) 0.21061(11) 0.1198(17) Uani 1 1 d . . . . .
H150 H 0.665400 0.107055 0.196434 0.144 Uiso 1 1 calc R U . . .
C151 C 0.3434(2) 0.20056(18) 0.02289(13) 0.1004(18) Uani 1 1 d . . . . .
C152 C 0.5522(2) 0.28510(19) 0.24143(12) 0.105(2) Uani 1 1 d . . . . .
H152 H 0.544001 0.281475 0.258439 0.126 Uiso 1 1 calc R U . . .
C153 C 0.57247(19) 0.24151(16) 0.04268(11) 0.1072(19) Uani 1 1 d . . . . .
H153 H 0.558344 0.258558 0.038456 0.129 Uiso 1 1 calc R U . . .
C154 C 0.6842(2) 0.2875(2) 0.01768(13) 0.1044(19) Uani 1 1 d . . . . .
C155 C 0.75502(19) 0.30059(17) 0.11030(11) 0.0968(17) Uani 1 1 d . . . . .
C156 C 0.5311(2) 0.1277(2) 0.28771(15) 0.124(2) Uani 1 1 d . . . . .
H156 H 0.534149 0.123049 0.305007 0.149 Uiso 1 1 calc R U . . .
C157 C 0.86817(19) 0.24656(18) 0.18187(12) 0.116(2) Uani 1 1 d . . . . .
H15D H 0.844546 0.258343 0.173705 0.140 Uiso 0.5 1 calc R U P A 1
H15E H 0.860944 0.245323 0.200087 0.140 Uiso 0.5 1 calc R U P A 1
H15F H 0.867776 0.234241 0.196755 0.140 Uiso 0.5 1 calc R U P B 2
H15G H 0.844963 0.261321 0.184396 0.140 Uiso 0.5 1 calc R U P B 2
C158 C 0.5235(2) 0.27041(18) 0.08807(12) 0.1008(18) Uani 1 1 d . . . . .
C159 C 0.5155(2) 0.1531(2) 0.28111(12) 0.114(2) Uani 1 1 d . . . . .
H159 H 0.507182 0.165676 0.294069 0.137 Uiso 1 1 calc R U . . .
C160 C 0.3691(2) 0.1893(2) 0.22196(13) 0.108(2) Uani 1 1 d . . . . .
C161 C 0.57700(17) 0.16273(14) 0.14765(10) 0.1033(18) Uani 1 1 d . . . . .
H16A H 0.588555 0.156747 0.130948 0.124 Uiso 1 1 calc R U . . .
H16B H 0.579987 0.146856 0.159264 0.124 Uiso 1 1 calc R U . . .
N162 N 0.57163(17) 0.08079(13) 0.09344(13) 0.1158(16) Uani 1 1 d . . . . .
C163 C 1.1045(2) 0.24959(18) 0.16021(12) 0.136(3) Uani 1 1 d . . . . .
H163 H 1.103129 0.256134 0.177063 0.163 Uiso 1 1 calc R U . . .
C164 C 0.7013(2) 0.2778(2) 0.23005(13) 0.110(2) Uani 1 1 d . . . . .
C165 C 0.8157(2) 0.09676(17) 0.11442(16) 0.120(2) Uani 1 1 d . . . . .
H165 H 0.827643 0.080133 0.121263 0.144 Uiso 1 1 calc R U . . .
C166 C 0.4362(2) 0.25618(19) 0.24691(13) 0.108(2) Uani 1 1 d . . . . .
H166 H 0.424793 0.257689 0.263631 0.130 Uiso 1 1 calc R U . . .
C167 C 0.4393(2) 0.0930(2) 0.03766(11) 0.112(2) Uani 1 1 d . . . . .
C168 C 0.4999(2) 0.18246(19) 0.01078(12) 0.111(2) Uani 1 1 d . . . . .
C169 C 0.3054(2) 0.28670(17) 0.15429(15) 0.1116(19) Uani 1 1 d . . . . .
C170 C 0.6150(2) 0.1913(2) 0.29239(13) 0.121(2) Uani 1 1 d . . . . .
H170 H 0.605554 0.202612 0.306065 0.145 Uiso 1 1 calc R U . . .
C171 C 0.6641(2) 0.1151(2) 0.23281(12) 0.110(2) Uani 1 1 d . . . . .
C172 C 0.7292(2) 0.31972(16) 0.12545(12) 0.1093(19) Uani 1 1 d . . . . .
H172 H 0.719959 0.337137 0.119021 0.131 Uiso 1 1 calc R U . . .
C173 C 0.3977(2) 0.1411(2) 0.23024(13) 0.106(2) Uani 1 1 d . . . . .
C174 C 0.26583(19) 0.20608(16) 0.13944(13) 0.111(2) Uani 1 1 d . . . . .
H174 H 0.258816 0.224581 0.135055 0.133 Uiso 1 1 calc R U . . .
C175 C 0.30035(19) 0.24590(18) 0.04365(15) 0.113(2) Uani 1 1 d . . . . .
H175 H 0.286612 0.261418 0.051577 0.136 Uiso 1 1 calc R U . . .
C176 C 0.73227(19) 0.2091(2) 0.25756(13) 0.106(2) Uani 1 1 d . . . . .
C177 C 0.3929(2) 0.25402(16) 0.09503(12) 0.1013(18) Uani 1 1 d . . . . .
C178 C 0.7178(2) 0.31147(19) 0.15064(13) 0.117(2) Uani 1 1 d . . . . .
H178 H 0.700142 0.323469 0.161007 0.140 Uiso 1 1 calc R U . . .
C179 C 0.6813(2) 0.09893(19) 0.11964(15) 0.111(2) Uani 1 1 d . . . . .
O180 O 0.45293(17) 0.04817(13) 0.23652(10) 0.1357(16) Uani 1 1 d . . . . .
C181 C 0.3073(2) 0.2217(2) 0.05716(12) 0.106(2) Uani 1 1 d . . . . .
C182 C 0.5464(2) 0.34458(16) 0.16718(13) 0.1096(19) Uani 1 1 d . . . . .
H182 H 0.537893 0.361145 0.158853 0.132 Uiso 1 1 calc R U . . .
C183 C 0.42742(19) 0.24687(19) 0.05153(13) 0.104(2) Uani 1 1 d . . . . .
C184 C 0.78836(18) 0.11516(17) 0.21724(14) 0.114(2) Uani 1 1 d . . . . .
H184 H 0.798365 0.097278 0.212423 0.137 Uiso 1 1 calc R U . . .
C185 C 0.4544(2) 0.30839(17) 0.13879(13) 0.1006(17) Uani 1 1 d . . . . .
C186 C 0.5833(2) 0.0614(2) 0.11339(16) 0.113(2) Uani 1 1 d . . . . .
C187 C 1.01822(19) 0.2350(2) 0.16415(12) 0.146(3) Uani 1 1 d . . . . .
H18A H 1.011194 0.215252 0.166788 0.175 Uiso 1 1 calc R U . . .
H18B H 1.021309 0.244080 0.180788 0.175 Uiso 1 1 calc R U . . .
C188 C 0.4805(2) 0.2058(2) -0.00300(14) 0.119(2) Uani 1 1 d . . . . .
C189 C 0.6391(2) 0.1818(2) 0.01113(12) 0.113(2) Uani 1 1 d . . . . .
C190 C 0.7988(2) 0.13242(18) 0.05185(14) 0.116(2) Uani 1 1 d . . . . .
H190 H 0.811805 0.119636 0.040311 0.139 Uiso 1 1 calc R U . . .
C191 C 0.5430(2) 0.1080(2) 0.26877(16) 0.118(2) Uani 1 1 d . . . . .
C192 C 0.3354(2) 0.27684(16) 0.13347(13) 0.1024(18) Uani 1 1 d . . . . .
C193 C 0.7686(2) 0.3062(2) 0.08475(13) 0.1051(19) Uani 1 1 d . . . . .
C194 C 0.3664(2) 0.27901(16) 0.09028(12) 0.1085(19) Uani 1 1 d . . . . .
H194 H 0.368499 0.288137 0.074488 0.130 Uiso 1 1 calc R U . . .
C195 C 0.7971(2) 0.1118(2) 0.15869(14) 0.109(2) Uani 1 1 d . . . . .
N196 N 0.55112(18) 0.09689(17) 0.22249(12) 0.1131(17) Uani 1 1 d . . . . .
C197 C 0.5232(2) 0.15941(19) -0.00070(13) 0.116(2) Uani 1 1 d . . . . .
H197 H 0.526465 0.159215 -0.018511 0.140 Uiso 1 1 calc R U . . .
C198 C 0.3364(2) 0.2239(2) 0.00832(14) 0.117(2) Uani 1 1 d . . . . .
H198 H 0.347071 0.224192 -0.008614 0.141 Uiso 1 1 calc R U . . .
C199 C 0.6401(2) 0.31937(18) 0.04779(13) 0.113(2) Uani 1 1 d . . . . .
H199 H 0.636050 0.332678 0.034851 0.135 Uiso 1 1 calc R U . . .
C200 C 0.4228(2) 0.0978(2) 0.26341(14) 0.120(2) Uani 1 1 d . . . . .
H200 H 0.431423 0.082661 0.273748 0.144 Uiso 1 1 calc R U . . .
C201 C 0.6325(2) 0.1652(2) 0.29677(14) 0.121(2) Uani 1 1 d . . . . .
C202 C 0.5406(2) 0.13801(18) 0.01262(13) 0.116(2) Uani 1 1 d . . . . .
H202 H 0.556643 0.123498 0.004405 0.139 Uiso 1 1 calc R U . . .
C203 C 0.6879(2) 0.09550(19) 0.09352(15) 0.1108(19) Uani 1 1 d . . . . .
C204 C 0.3725(2) 0.29890(16) 0.25762(11) 0.119(2) Uani 1 1 d . . . . .
H20A H 0.394508 0.300406 0.271850 0.142 Uiso 1 1 calc R U . . .
H20B H 0.354521 0.281654 0.259649 0.142 Uiso 1 1 calc R U . . .
C205 C 0.7324(2) 0.28587(18) 0.16026(12) 0.0969(17) Uani 1 1 d . . . . .
C206 C 0.5391(2) 0.1155(2) 0.24206(14) 0.112(2) Uani 1 1 d . . . . .
C207 C 0.7783(2) 0.1364(2) 0.19976(13) 0.1052(19) Uani 1 1 d . . . . .
C208 C 0.7056(2) 0.26317(19) 0.01400(12) 0.1062(19) Uani 1 1 d . . . . .
H208 H 0.718098 0.258679 -0.002035 0.127 Uiso 1 1 calc R U . . .
C209 C 0.5333(2) 0.33968(19) 0.19227(14) 0.1058(18) Uani 1 1 d . . . . .
O210 O 0.51243(19) -0.02540(14) 0.12145(10) 0.1458(16) Uani 1 1 d . . . . .
C211 C 0.6484(2) 0.1414(2) 0.23047(14) 0.109(2) Uani 1 1 d . . . . .
C212 C 0.4242(2) 0.0962(2) 0.23609(14) 0.114(2) Uani 1 1 d . . . . .
C213 C 0.75916(19) 0.1684(2) 0.23136(14) 0.103(2) Uani 1 1 d . . . . .
O214 O 0.70722(16) 0.05779(13) 0.22520(10) 0.1481(19) Uani 1 1 d . . . . .
C215 C 0.7941(2) 0.28566(19) 0.07177(13) 0.1064(19) Uani 1 1 d . . . . .
H215 H 0.803961 0.288766 0.054935 0.128 Uiso 1 1 calc R U . . .
C216 C 0.6582(2) 0.15688(19) 0.01833(13) 0.114(2) Uani 1 1 d . . . . .
H216 H 0.672885 0.145098 0.006500 0.137 Uiso 1 1 calc R U . . .
O217 O 0.56561(18) 0.07313(12) 0.29915(9) 0.1562(18) Uani 1 1 d . . . . .
C218 C 0.6217(2) 0.32452(16) 0.07217(14) 0.1148(19) Uani 1 1 d . . . . .
H218 H 0.605671 0.341156 0.075683 0.138 Uiso 1 1 calc R U . . .
C219 C 0.5723(2) 0.32440(19) 0.15484(12) 0.1018(19) Uani 1 1 d . . . . .
C220 C 0.4201(2) 0.10757(19) 0.31686(12) 0.140(3) Uani 1 1 d . . . . .
H22A H 0.450885 0.100395 0.311917 0.168 Uiso 1 1 calc R U . . .
H22B H 0.397896 0.092023 0.316897 0.168 Uiso 1 1 calc R U . . .
C221 C 0.3379(2) 0.28933(16) 0.10920(13) 0.111(2) Uani 1 1 d . . . . .
H221 H 0.319566 0.305156 0.105845 0.133 Uiso 1 1 calc R U . . .
C222 C 0.7818(2) 0.1236(2) 0.24355(14) 0.125(3) Uani 1 1 d . . . . .
H222 H 0.787529 0.110458 0.256417 0.150 Uiso 1 1 calc R U . . .
C223 C 0.3138(2) 0.2473(2) 0.01816(15) 0.116(2) Uani 1 1 d . . . . .
H223 H 0.307972 0.263115 0.008147 0.139 Uiso 1 1 calc R U . . .
C224 C 0.7965(2) 0.1173(2) 0.12996(13) 0.1046(18) Uani 1 1 d . . . . .
C225 C 0.3205(2) 0.11645(18) 0.07656(12) 0.125(2) Uani 1 1 d . . . . .
H22F H 0.301340 0.132724 0.080818 0.150 Uiso 1 1 calc R U . . .
H22G H 0.333311 0.119028 0.059410 0.150 Uiso 1 1 calc R U . . .
C226 C 0.68164(19) 0.29299(18) 0.25072(13) 0.122(2) Uani 1 1 d . . . . .
H226 H 0.670596 0.311285 0.248674 0.147 Uiso 1 1 calc R U . . .
C227 C 0.6970(2) 0.2526(2) 0.27708(12) 0.125(3) Uani 1 1 d . . . . .
H227 H 0.696390 0.243757 0.293043 0.150 Uiso 1 1 calc R U . . .
C228 C 0.5600(2) 0.0811(3) 0.27355(15) 0.132(3) Uani 1 1 d . . . . .
C229 C 0.8767(3) 0.19698(17) 0.07351(13) 0.135(2) Uani 1 1 d . . . . .
H22C H 0.861810 0.189513 0.058388 0.203 Uiso 1 1 calc R U . . .
H22D H 0.883169 0.181960 0.085355 0.203 Uiso 1 1 calc R U . . .
H22E H 0.905813 0.206005 0.068792 0.203 Uiso 1 1 calc R U . . .
C230 C 0.7091(2) 0.0711(2) 0.08457(15) 0.121(2) Uani 1 1 d . . . . .
H230 H 0.714286 0.068653 0.067044 0.145 Uiso 1 1 calc R U . . .
C231 C 1.1467(2) 0.25078(18) 0.14693(14) 0.135(3) Uani 1 1 d . . . . .
H231 H 1.174049 0.257080 0.154988 0.163 Uiso 1 1 calc R U . . .
O232 O 0.59134(19) 0.02798(14) 0.21116(10) 0.1450(18) Uani 1 1 d . . . . .
C233 C 0.5741(2) 0.06945(19) 0.13818(16) 0.1122(19) Uani 1 1 d . . . . .
C234 C 0.7094(2) 0.24386(17) 0.03489(14) 0.1038(18) Uani 1 1 d . . . . .
C235 C 0.8268(2) 0.20591(17) 0.15655(13) 0.120(2) Uani 1 1 d . . . . .
H23A H 0.830944 0.185794 0.154358 0.144 Uiso 0.5 1 calc R U P C 1
H23B H 0.825692 0.214186 0.139493 0.144 Uiso 0.5 1 calc R U P C 1
H23C H 0.842249 0.190106 0.164820 0.144 Uiso 0.5 1 calc R U P D 2
H23D H 0.821723 0.200992 0.138637 0.144 Uiso 0.5 1 calc R U P D 2
C236 C 0.3061(2) 0.27252(17) 0.17748(12) 0.107(2) Uani 1 1 d . . . . .
H236 H 0.286617 0.278170 0.190940 0.129 Uiso 1 1 calc R U . . .
C237 C 0.4573(2) 0.0513(2) 0.17903(15) 0.113(2) Uani 1 1 d . . . . .
C238 C 0.4645(2) 0.0441(2) 0.13269(15) 0.111(2) Uani 1 1 d . . . . .
C239 C 0.4729(2) 0.0388(2) 0.08973(15) 0.114(2) Uani 1 1 d . . . . .
C240 C 0.4521(2) 0.06051(19) 0.15365(15) 0.112(2) Uani 1 1 d . . . . .
C241 C 0.6975(3) 0.30389(17) -0.02533(12) 0.132(2) Uani 1 1 d . . . . .
H24A H 0.683840 0.287123 -0.032937 0.158 Uiso 1 1 calc R U . . .
H24B H 0.731520 0.301601 -0.024609 0.158 Uiso 1 1 calc R U . . .
C242 C 0.5656(2) 0.0718(2) 0.22899(15) 0.118(2) Uani 1 1 d . . . . .
C243 C 0.8333(2) 0.23789(19) 0.07118(14) 0.1048(19) Uani 1 1 d . . . . .
C244 C 0.3681(2) 0.17617(19) 0.01125(14) 0.111(2) Uani 1 1 d . . . . .
C245 C 0.7174(3) 0.0544(2) 0.12890(18) 0.125(2) Uani 1 1 d . . . . .
C246 C 0.6622(2) 0.1204(2) 0.27822(14) 0.121(2) Uani 1 1 d . . . . .
H246 H 0.667338 0.113474 0.294727 0.145 Uiso 1 1 calc R U . . .
C247 C 0.5849(2) 0.3294(2) 0.12653(14) 0.108(2) Uani 1 1 d . . . . .
C248 C 0.6754(2) 0.1218(2) 0.05204(15) 0.117(2) Uani 1 1 d . . . . .
O249 O 0.5808(2) 0.08517(12) 0.02579(11) 0.1530(18) Uani 1 1 d . . . . .
C250 C 0.7791(2) 0.1575(2) 0.04308(12) 0.123(2) Uani 1 1 d . . . . .
H250 H 0.779360 0.161168 0.025506 0.147 Uiso 1 1 calc R U . . .
C251 C 0.6796(2) 0.2793(2) 0.27423(14) 0.125(2) Uani 1 1 d . . . . .
H251 H 0.666239 0.288375 0.288300 0.149 Uiso 1 1 calc R U . . .
C252 C 0.6956(2) 0.0791(2) 0.13808(15) 0.112(2) Uani 1 1 d . . . . .
C253 C 0.2844(2) 0.1505(2) 0.14998(13) 0.114(2) Uani 1 1 d . . . . .
C254 C 0.4594(2) 0.22238(18) -0.04460(12) 0.134(2) Uani 1 1 d . . . . .
H25A H 0.470153 0.241670 -0.042855 0.161 Uiso 1 1 calc R U . . .
H25B H 0.426273 0.221475 -0.039951 0.161 Uiso 1 1 calc R U . . .
C255 C 0.4171(3) 0.1234(2) -0.00408(13) 0.130(2) Uani 1 1 d . . . . .
H255 H 0.407505 0.134261 -0.018005 0.157 Uiso 1 1 calc R U . . .
C256 C 0.4741(2) 0.0249(2) 0.18370(15) 0.117(2) Uani 1 1 d . . . . .
H256 H 0.478105 0.018636 0.200505 0.141 Uiso 1 1 calc R U . . .
C257 C 0.8165(3) 0.1019(2) 0.08805(15) 0.122(2) Uani 1 1 d . . . . .
C258 C 0.6451(2) 0.1475(2) 0.27578(13) 0.113(2) Uani 1 1 d . . . . .
C259 C 0.3846(2) 0.1368(2) 0.09743(12) 0.1006(19) Uani 1 1 d . . . . .
O260 O 0.6349(2) 0.00228(15) 0.08050(12) 0.1613(19) Uani 1 1 d . . . . .
C261 C 0.9164(3) 0.2589(2) 0.17807(14) 0.122(2) Uani 1 1 d . . . . .
C262 C 0.4235(2) 0.35223(17) 0.12293(14) 0.124(2) Uani 1 1 d . . . . .
H26A H 0.409006 0.343424 0.108050 0.149 Uiso 1 1 calc R U . . .
H26B H 0.454320 0.359252 0.117898 0.149 Uiso 1 1 calc R U . . .
C263 C 0.4909(3) 0.0120(2) 0.09221(16) 0.124(2) Uani 1 1 d . . . . .
H263 H 0.500057 0.001903 0.077689 0.149 Uiso 1 1 calc R U . . .
C264 C 0.6653(3) 0.1779(2) -0.03275(12) 0.166(3) Uani 1 1 d . . . . .
H26C H 0.652149 0.159266 -0.035605 0.200 Uiso 1 1 calc R U . . .
H26D H 0.698203 0.176005 -0.027834 0.200 Uiso 1 1 calc R U . . .
C265 C 0.4952(3) 0.0005(2) 0.11555(17) 0.117(2) Uani 1 1 d . . . . .
C266 C 0.5719(2) 0.06205(19) 0.25449(18) 0.131(2) Uani 1 1 d . . . . .
H266 H 0.583239 0.044132 0.258191 0.158 Uiso 1 1 calc R U . . .
C267 C 0.4867(3) 0.38195(18) 0.19379(15) 0.131(2) Uani 1 1 d . . . . .
H26E H 0.470959 0.376709 0.177901 0.158 Uiso 1 1 calc R U . . .
H26F H 0.512047 0.394898 0.189682 0.158 Uiso 1 1 calc R U . . .
C268 C 0.3397(2) 0.32380(17) 0.25741(12) 0.126(2) Uani 1 1 d . . . . .
H268 H 0.358943 0.340887 0.255979 0.151 Uiso 1 1 calc R U . . .
C269 C 0.7779(3) 0.33861(18) 0.05025(13) 0.146(2) Uani 1 1 d . . . . .
H26G H 0.763166 0.327818 0.036599 0.175 Uiso 1 1 calc R U . . .
H26H H 0.811718 0.335159 0.049917 0.175 Uiso 1 1 calc R U . . .
C270 C 0.4698(3) 0.0510(2) 0.06213(14) 0.122(2) Uani 1 1 d . . . . .
C271 C 0.4850(2) 0.00793(17) 0.16349(19) 0.132(2) Uani 1 1 d . . . . .
H271 H 0.494533 -0.010438 0.166849 0.159 Uiso 1 1 calc R U . . .
C272 C 0.4825(2) 0.0171(2) 0.13732(15) 0.117(2) Uani 1 1 d . . . . .
C273 C 0.2912(3) 0.0732(2) 0.16901(14) 0.124(2) Uani 1 1 d . . . . .
C274 C 0.5819(2) 0.0713(2) 0.07016(18) 0.117(2) Uani 1 1 d . . . . .
C275 C 0.2630(3) 0.1674(2) 0.16928(13) 0.136(3) Uani 1 1 d . . . . .
H275 H 0.255378 0.160049 0.185342 0.164 Uiso 1 1 calc R U . . .
C276 C 0.4417(2) 0.0692(2) 0.22428(15) 0.123(2) Uani 1 1 d . . . . .
O277 O 0.92062(17) 0.20561(16) 0.13173(12) 0.181(3) Uani 1 1 d . . . . .
C278 C 0.5917(2) 0.2295(2) 0.26226(13) 0.109(2) Uani 1 1 d . . . . .
C279 C 1.1476(3) 0.2423(2) 0.12112(16) 0.170(4) Uani 1 1 d . . . . .
H279 H 1.175466 0.243401 0.111704 0.204 Uiso 1 1 calc R U . . .
C280 C 0.6721(2) 0.10335(19) 0.25810(15) 0.122(2) Uani 1 1 d . . . . .
H280 H 0.683291 0.085133 0.260386 0.146 Uiso 1 1 calc R U . . .
C281 C 0.7243(3) 0.0405(2) 0.1730(2) 0.136(2) Uani 1 1 d . . . . .
H281 H 0.734311 0.028062 0.185732 0.163 Uiso 1 1 calc R U . . .
C282 C 1.0652(2) 0.2297(2) 0.12303(14) 0.165(4) Uani 1 1 d . . . . .
H282 H 1.038584 0.222104 0.115127 0.198 Uiso 1 1 calc R U . . .
O283 O 0.4855(2) 0.03732(11) 0.04432(10) 0.1454(17) Uani 1 1 d . . . . .
C284 C 0.4668(3) 0.2120(2) -0.07192(13) 0.148(3) Uani 1 1 d . . . . .
H284 H 0.500742 0.212149 -0.075762 0.178 Uiso 1 1 calc R U . . .
O285 O 0.2658(2) 0.11450(15) 0.19211(13) 0.203(3) Uani 1 1 d . . . . .
C286 C 0.6846(4) 0.3300(2) -0.04129(14) 0.176(4) Uani 1 1 d . . . . .
H286 H 0.650980 0.334705 -0.039784 0.211 Uiso 1 1 calc R U . . .
C287 C 0.2820(3) 0.1043(3) 0.17130(18) 0.149(3) Uani 1 1 d . . . . .
C288 C 0.4531(2) 0.08181(19) 0.01304(15) 0.134(2) Uani 1 1 d . . . . .
H288 H 0.468369 0.064626 0.011070 0.161 Uiso 1 1 calc R U . . .
C289 C 0.7224(3) 0.05087(19) 0.1016(2) 0.134(2) Uani 1 1 d . . . . .
H289 H 0.735200 0.034195 0.095366 0.160 Uiso 1 1 calc R U . . .
C290 C 0.5379(2) 0.30938(19) 0.23046(13) 0.114(2) Uani 1 1 d . . . . .
H290 H 0.520567 0.322179 0.240169 0.137 Uiso 1 1 calc R U . . .
C291 C 0.7026(2) 0.0658(2) 0.17957(15) 0.116(2) Uani 1 1 d . . . . .
C292 C 0.2538(2) 0.1953(2) 0.16323(14) 0.127(2) Uani 1 1 d . . . . .
H292 H 0.239381 0.206866 0.175337 0.152 Uiso 1 1 calc R U . . .
C293 C 0.4227(3) 0.1203(2) 0.34289(13) 0.160(3) Uani 1 1 d . . . . .
H293 H 0.391223 0.127440 0.347406 0.192 Uiso 1 1 calc R U . . .
C294 C 0.4416(3) 0.0989(2) -0.00715(14) 0.136(3) Uani 1 1 d . . . . .
H294 H 0.450747 0.093596 -0.023641 0.163 Uiso 1 1 calc R U . . .
C295 C 0.6183(3) 0.1691(2) 0.34232(13) 0.167(3) Uani 1 1 d . . . . .
H29A H 0.588847 0.178652 0.338550 0.200 Uiso 1 1 calc R U . . .
H29B H 0.641457 0.182730 0.348219 0.200 Uiso 1 1 calc R U . . .
C296 C 0.6133(2) 0.01790(18) 0.1307(2) 0.131(2) Uani 1 1 d . . . . .
H296 H 0.626749 0.000263 0.128156 0.157 Uiso 1 1 calc R U . . .
C297 C 0.3051(2) 0.32370(18) 0.23588(13) 0.140(3) Uani 1 1 d . . . . .
H29C H 0.321673 0.323831 0.219768 0.209 Uiso 1 1 calc R U . . .
H29D H 0.285383 0.340098 0.237035 0.209 Uiso 1 1 calc R U . . .
H29E H 0.285824 0.307119 0.236953 0.209 Uiso 1 1 calc R U . . .
C298 C 0.9098(2) 0.2212(2) 0.14881(17) 0.150(3) Uani 1 1 d . . . . .
C299 C 0.6144(3) 0.0277(2) 0.0830(2) 0.126(2) Uani 1 1 d . . . . .
C300 C 0.7307(3) 0.0341(2) 0.1474(2) 0.131(2) Uani 1 1 d . . . . .
C301 C 0.6039(3) 0.0452(2) 0.06355(16) 0.138(3) Uani 1 1 d . . . . .
H301 H 0.610667 0.040604 0.046553 0.166 Uiso 1 1 calc R U . . .
C302 C 0.2434(2) 0.31876(19) 0.16694(14) 0.140(3) Uani 1 1 d . . . . .
H30A H 0.223940 0.303162 0.172688 0.168 Uiso 1 1 calc R U . . .
H30B H 0.259749 0.326379 0.181784 0.168 Uiso 1 1 calc R U . . .
C303 C 0.5712(3) 0.0911(2) 0.04865(19) 0.123(2) Uani 1 1 d . . . . .
C304 C 0.5276(3) -0.04389(18) 0.09984(16) 0.160(3) Uani 1 1 d D . . . .
H30C H 0.550115 -0.033976 0.089058 0.192 Uiso 1 1 calc R U . . .
H30D H 0.500520 -0.048855 0.089361 0.192 Uiso 1 1 calc R U . . .
C305 C 0.4412(3) 0.2318(3) -0.09104(14) 0.207(5) Uani 1 1 d . . . . .
H30E H 0.408305 0.226995 -0.091765 0.311 Uiso 1 1 calc R U . . .
H30F H 0.454940 0.229840 -0.107839 0.311 Uiso 1 1 calc R U . . .
H30G H 0.444526 0.250945 -0.085358 0.311 Uiso 1 1 calc R U . . .
C306 C 0.6105(5) 0.1423(3) 0.36443(13) 0.269(7) Uani 1 1 d D . . . .
H306 H 0.593540 0.125750 0.357997 0.323 Uiso 1 1 calc R U . . .
C307 C 0.3930(3) 0.37622(18) 0.13224(16) 0.144(3) Uani 1 1 d . . . . .
H307 H 0.409304 0.385307 0.146665 0.173 Uiso 1 1 calc R U . . .
O309 O 0.7490(3) 0.01025(15) 0.13838(12) 0.194(3) Uani 1 1 d . . . . .
C310 C 0.6950(3) 0.0739(2) 0.20778(16) 0.120(2) Uani 1 1 d . . . . .
C311 C 0.3155(2) 0.32388(19) 0.28423(13) 0.150(3) Uani 1 1 d . . . . .
H31A H 0.303359 0.305443 0.287890 0.225 Uiso 1 1 calc R U . . .
H31B H 0.289968 0.337193 0.284222 0.225 Uiso 1 1 calc R U . . .
H31C H 0.338105 0.329047 0.297158 0.225 Uiso 1 1 calc R U . . .
C312 C 0.4513(3) 0.3961(2) 0.21209(17) 0.155(3) Uani 1 1 d . . . . .
H312 H 0.467173 0.399783 0.228517 0.186 Uiso 1 1 calc R U . . .
C313 C 0.6033(2) 0.0269(2) 0.15530(17) 0.127(2) Uani 1 1 d . . . . .
H313 H 0.609723 0.015244 0.169241 0.152 Uiso 1 1 calc R U . . .
C314 C 0.8605(5) 0.0386(2) 0.0550(2) 0.191(4) Uani 1 1 d . . . . .
H314 H 0.884914 0.048191 0.044871 0.230 Uiso 1 1 calc R U . . .
C315 C 1.1066(3) 0.2323(2) 0.10966(14) 0.171(4) Uani 1 1 d . . . . .
H315 H 1.107260 0.227197 0.092388 0.205 Uiso 1 1 calc R U . . .
C316 C 0.8509(3) 0.0556(2) 0.07904(16) 0.153(3) Uani 1 1 d . . . . .
H31D H 0.827359 0.046280 0.089595 0.183 Uiso 1 1 calc R U . . .
H31E H 0.879619 0.057665 0.089060 0.183 Uiso 1 1 calc R U . . .
C317 C 0.4111(3) 0.3762(2) 0.21674(18) 0.179(3) Uani 1 1 d . . . . .
H31F H 0.395649 0.372123 0.200717 0.269 Uiso 1 1 calc R U . . .
H31G H 0.388879 0.384736 0.228351 0.269 Uiso 1 1 calc R U . . .
H31H H 0.422863 0.359101 0.224141 0.269 Uiso 1 1 calc R U . . .
C318 C 0.5882(4) 0.0472(2) 0.30559(16) 0.204(4) Uani 1 1 d D . . . .
H31I H 0.621027 0.047630 0.300248 0.245 Uiso 1 1 calc R U . . .
H31J H 0.572630 0.031690 0.296974 0.245 Uiso 1 1 calc R U . . .
C319 C 0.5781(2) 0.0522(2) 0.20779(17) 0.125(3) Uani 1 1 d . . . . .
C320 C 0.6600(4) 0.1963(3) -0.05683(15) 0.189(5) Uani 1 1 d D . . . .
H320 H 0.678294 0.187725 -0.070802 0.227 Uiso 1 1 calc R U . . .
C322 C 0.4486(4) 0.1820(3) -0.07430(16) 0.196(4) Uani 1 1 d . . . . .
H32A H 0.462781 0.170529 -0.061189 0.295 Uiso 1 1 calc R U . . .
H32B H 0.456724 0.174652 -0.090942 0.295 Uiso 1 1 calc R U . . .
H32C H 0.414922 0.181877 -0.072281 0.295 Uiso 1 1 calc R U . . .
C323 C 0.4360(3) 0.0976(3) 0.36200(14) 0.220(6) Uani 1 1 d . . . . .
H32D H 0.413386 0.082590 0.361127 0.330 Uiso 1 1 calc R U . . .
H32E H 0.436206 0.105363 0.379066 0.330 Uiso 1 1 calc R U . . .
H32F H 0.466844 0.090495 0.357927 0.330 Uiso 1 1 calc R U . . .
C324 C 0.8181(6) 0.0351(3) 0.0388(2) 0.242(6) Uani 1 1 d . . . . .
H32G H 0.791666 0.030186 0.049445 0.364 Uiso 1 1 calc R U . . .
H32H H 0.823536 0.020378 0.026456 0.364 Uiso 1 1 calc R U . . .
H32I H 0.811603 0.052360 0.029928 0.364 Uiso 1 1 calc R U . . .
C325 C 0.3464(3) 0.3665(2) 0.14146(18) 0.180(4) Uani 1 1 d . . . . .
H32J H 0.327677 0.360517 0.127063 0.270 Uiso 1 1 calc R U . . .
H32K H 0.330699 0.381564 0.150234 0.270 Uiso 1 1 calc R U . . .
H32L H 0.350684 0.350962 0.153080 0.270 Uiso 1 1 calc R U . . .
C326 C 0.3197(3) 0.06509(19) 0.14593(17) 0.168(3) Uani 1 1 d . . . . .
H32M H 0.306902 0.074072 0.130926 0.252 Uiso 1 1 calc R U . . .
H32N H 0.318700 0.045049 0.143735 0.252 Uiso 1 1 calc R U . . .
H32O H 0.351880 0.070981 0.148309 0.252 Uiso 1 1 calc R U . . .
C328 C 0.7675(4) 0.3699(2) 0.04710(19) 0.201(4) Uani 1 1 d . . . . .
H328 H 0.733794 0.373777 0.049637 0.242 Uiso 1 1 calc R U . . .
C329 C 0.2443(4) 0.0582(3) 0.1678(2) 0.255(7) Uani 1 1 d . . . . .
H32P H 0.224206 0.064933 0.181335 0.382 Uiso 1 1 calc R U . . .
H32Q H 0.249087 0.038355 0.169696 0.382 Uiso 1 1 calc R U . . .
H32R H 0.229612 0.061911 0.151435 0.382 Uiso 1 1 calc R U . . .
C330 C 0.5506(5) -0.07076(19) 0.11073(19) 0.263(8) Uani 1 1 d D . . . .
H330 H 0.579564 -0.065859 0.120039 0.316 Uiso 1 1 calc R U . . .
C331 C 0.4575(3) 0.1446(3) 0.34456(14) 0.202(5) Uani 1 1 d . . . . .
H33A H 0.489147 0.137298 0.345296 0.302 Uiso 1 1 calc R U . . .
H33B H 0.451268 0.155420 0.359781 0.302 Uiso 1 1 calc R U . . .
H33C H 0.454248 0.156379 0.329665 0.302 Uiso 1 1 calc R U . . .
C332 C 0.2137(4) 0.3402(2) 0.1557(2) 0.180(4) Uani 1 1 d . . . . .
H332 H 0.236546 0.355433 0.152783 0.216 Uiso 1 1 calc R U . . .
C334 C 0.4351(3) 0.4244(2) 0.20040(19) 0.190(4) Uani 1 1 d . . . . .
H33D H 0.460842 0.437520 0.200704 0.285 Uiso 1 1 calc R U . . .
H33E H 0.409226 0.431745 0.210297 0.285 Uiso 1 1 calc R U . . .
H33F H 0.425058 0.421483 0.182951 0.285 Uiso 1 1 calc R U . . .
C335 C 0.6983(5) 0.3265(3) -0.0668(2) 0.249(6) Uani 1 1 d . . . . .
H33G H 0.732074 0.324726 -0.067688 0.374 Uiso 1 1 calc R U . . .
H33H H 0.688541 0.342612 -0.076652 0.374 Uiso 1 1 calc R U . . .
H33I H 0.683852 0.309904 -0.073738 0.374 Uiso 1 1 calc R U . . .
C337 C 0.6652(4) 0.1372(2) 0.37128(15) 0.200(4) Uani 1 1 d . . . . .
H33J H 0.677038 0.121728 0.361338 0.301 Uiso 1 1 calc R U . . .
H33K H 0.668196 0.133014 0.389276 0.301 Uiso 1 1 calc R U . . .
H33L H 0.682930 0.153863 0.367319 0.301 Uiso 1 1 calc R U . . .
C338 C 0.6769(5) 0.2244(4) -0.0531(2) 0.285(10) Uani 1 1 d D . . . .
H33M H 0.655602 0.234394 -0.041965 0.428 Uiso 1 1 calc R U . . .
H33N H 0.678707 0.233859 -0.069382 0.428 Uiso 1 1 calc R U . . .
H33O H 0.707718 0.223853 -0.045365 0.428 Uiso 1 1 calc R U . . .
C339 C 0.1827(4) 0.3528(3) 0.1783(2) 0.236(6) Uani 1 1 d . . . . .
H33P H 0.158311 0.339672 0.182812 0.354 Uiso 1 1 calc R U . . .
H33Q H 0.168579 0.370180 0.172806 0.354 Uiso 1 1 calc R U . . .
H33R H 0.202382 0.356243 0.193025 0.354 Uiso 1 1 calc R U . . .
C1 C 0.6034(3) 0.0351(2) 0.10946(17) 0.125(2) Uani 1 1 d . . . . .
C15 C 0.3173(4) 0.0643(2) 0.19288(16) 0.189(4) Uani 1 1 d . . . . .
H15A H 0.349854 0.069705 0.191449 0.284 Uiso 1 1 calc R U . . .
H15B H 0.315077 0.044305 0.194853 0.284 Uiso 1 1 calc R U . . .
H15C H 0.303473 0.073391 0.207596 0.284 Uiso 1 1 calc R U . . .
C20 C 0.6457(5) -0.0065(2) 0.05555(19) 0.193(4) Uani 1 1 d . . . . .
H20C H 0.663611 0.007981 0.046764 0.232 Uiso 1 1 calc R U . . .
H20D H 0.616734 -0.009737 0.045988 0.232 Uiso 1 1 calc R U . . .
C24 C 0.5848(7) 0.0436(3) 0.3354(2) 0.296(6) Uani 1 1 d D . . . .
H24 H 0.552741 0.043175 0.342527 0.355 Uiso 1 1 calc R U . . .
C44 C 0.3883(4) 0.3984(2) 0.1098(2) 0.198(4) Uani 1 1 d . . . . .
H44A H 0.418862 0.401909 0.102429 0.297 Uiso 1 1 calc R U . . .
H44B H 0.375715 0.415687 0.116541 0.297 Uiso 1 1 calc R U . . .
H44C H 0.367479 0.391239 0.096793 0.297 Uiso 1 1 calc R U . . .
C47 C 0.7726(6) -0.0091(3) 0.1580(3) 0.320(7) Uani 1 1 d D . . . .
H47A H 0.751964 -0.024761 0.161943 0.384 Uiso 1 1 calc R U . . .
H47B H 0.778550 0.001215 0.173824 0.384 Uiso 1 1 calc R U . . .
C6 C 0.5629(5) -0.0889(2) 0.0871(2) 0.241(5) Uani 1 1 d D . . . .
H6A H 0.534548 -0.093334 0.077789 0.362 Uiso 1 1 calc R U . . .
H6B H 0.577869 -0.105989 0.092605 0.362 Uiso 1 1 calc R U . . .
H6C H 0.584063 -0.078672 0.076040 0.362 Uiso 1 1 calc R U . . .
C8 C 0.6092(5) 0.1991(3) -0.0656(2) 0.250(6) Uani 1 1 d . . . . .
H8A H 0.594925 0.180767 -0.066394 0.375 Uiso 1 1 calc R U . . .
H8B H 0.608268 0.207627 -0.082322 0.375 Uiso 1 1 calc R U . . .
H8C H 0.592060 0.210586 -0.053598 0.375 Uiso 1 1 calc R U . . .
C12 C 0.6737(7) -0.0329(4) 0.0567(3) 0.232(6) Uani 1 1 d . . . . .
H12 H 0.656369 -0.046919 0.066752 0.279 Uiso 1 1 calc R U . . .
C30 C 0.5848(6) 0.1591(3) 0.3856(2) 0.332(9) Uani 1 1 d D . . . .
H30H H 0.555586 0.166241 0.378894 0.498 Uiso 1 1 calc R U . . .
H30I H 0.604384 0.174431 0.391050 0.498 Uiso 1 1 calc R U . . .
H30J H 0.578479 0.146952 0.399953 0.498 Uiso 1 1 calc R U . . .
C0AA C 0.7168(7) 0.3531(3) -0.0296(3) 0.303(9) Uani 1 1 d . . . . .
H0AA H 0.710657 0.354639 -0.011432 0.454 Uiso 1 1 calc R U . . .
H0AB H 0.710227 0.370785 -0.037740 0.454 Uiso 1 1 calc R U . . .
H0AC H 0.749293 0.348191 -0.032233 0.454 Uiso 1 1 calc R U . . .
C49 C 0.7824(5) 0.3760(3) 0.0186(2) 0.260(5) Uani 1 1 d . . . . .
H49A H 0.815346 0.371718 0.016498 0.390 Uiso 1 1 calc R U . . .
H49B H 0.777044 0.395468 0.014762 0.390 Uiso 1 1 calc R U . . .
H49C H 0.764053 0.364484 0.007223 0.390 Uiso 1 1 calc R U . . .
C3AA C 0.6161(7) 0.0164(3) 0.3403(2) 0.348(7) Uani 1 1 d D . . . .
H3AA H 0.596087 0.000165 0.341332 0.521 Uiso 1 1 calc R U . . .
H3AB H 0.633069 0.018541 0.356230 0.521 Uiso 1 1 calc R U . . .
H3AC H 0.638195 0.014126 0.326460 0.521 Uiso 1 1 calc R U . . .
C1AA C 0.1949(6) 0.3382(5) 0.1340(3) 0.446(19) Uani 1 1 d . . . . .
H1AA H 0.192347 0.356575 0.126407 0.669 Uiso 1 1 calc R U . . .
H1AB H 0.164029 0.330136 0.135757 0.669 Uiso 1 1 calc R U . . .
H1AC H 0.213995 0.326423 0.123182 0.669 Uiso 1 1 calc R U . . .
C50 C 0.8818(6) 0.0085(3) 0.0650(3) 0.297(8) Uani 1 1 d . . . . .
H50A H 0.903159 0.011690 0.079060 0.446 Uiso 1 1 calc R U . . .
H50B H 0.898288 -0.000639 0.051202 0.446 Uiso 1 1 calc R U . . .
H50C H 0.856293 -0.003345 0.070721 0.446 Uiso 1 1 calc R U . . .
C39 C 0.7971(7) 0.3839(3) 0.0682(3) 0.307(7) Uani 1 1 d . . . . .
H39A H 0.781358 0.381971 0.084421 0.460 Uiso 1 1 calc R U . . .
H39B H 0.801019 0.403516 0.064243 0.460 Uiso 1 1 calc R U . . .
H39C H 0.827533 0.375032 0.069010 0.460 Uiso 1 1 calc R U . . .
C4AA C 0.7185(7) -0.0282(3) 0.0682(5) 0.343(13) Uani 1 1 d . . . . .
H4AA H 0.732697 -0.011680 0.060893 0.515 Uiso 1 1 calc R U . . .
H4AB H 0.738555 -0.044140 0.065179 0.515 Uiso 1 1 calc R U . . .
H4AC H 0.714614 -0.025564 0.086427 0.515 Uiso 1 1 calc R U . . .
C35 C 0.6777(9) -0.0431(4) 0.0283(4) 0.399(14) Uani 1 1 d . . . . .
H35A H 0.664156 -0.061588 0.026782 0.599 Uiso 1 1 calc R U . . .
H35B H 0.710352 -0.043787 0.023318 0.599 Uiso 1 1 calc R U . . .
H35C H 0.661009 -0.030367 0.017211 0.599 Uiso 1 1 calc R U . . .
C2 C 0.5133(6) -0.0819(3) 0.1298(3) 0.53(3) Uani 1 1 d D . . . .
H2A H 0.526754 -0.096855 0.139832 0.799 Uiso 1 1 calc R U . . .
H2B H 0.486543 -0.088883 0.120404 0.799 Uiso 1 1 calc R U . . .
H2C H 0.503466 -0.066956 0.140971 0.799 Uiso 1 1 calc R U . . .
C2AA C 0.8208(8) -0.0203(6) 0.1466(5) 0.589(16) Uani 1 1 d D . . . .
H2AA H 0.815112 -0.034264 0.133055 0.707 Uiso 1 1 calc R U . . .
C21 C 0.6149(8) 0.0671(4) 0.3439(3) 0.384(9) Uani 1 1 d D . . . .
H21A H 0.636793 0.071835 0.330513 0.577 Uiso 1 1 calc R U . . .
H21B H 0.631948 0.061586 0.359069 0.577 Uiso 1 1 calc R U . . .
H21C H 0.595475 0.083110 0.347759 0.577 Uiso 1 1 calc R U . . .
C9 C 0.8575(9) 0.0020(6) 0.1376(5) 0.611(19) Uani 1 1 d D . . . .
H9A H 0.845143 0.012065 0.123007 0.916 Uiso 1 1 calc R U . . .
H9B H 0.886315 -0.007252 0.132761 0.916 Uiso 1 1 calc R U . . .
H9C H 0.863621 0.014957 0.151328 0.916 Uiso 1 1 calc R U . . .
C3 C 0.8419(8) -0.0348(5) 0.1719(5) 0.512(17) Uani 1 1 d D . . . .
H3A H 0.861102 -0.021530 0.181094 0.769 Uiso 1 1 calc R U . . .
H3B H 0.860747 -0.050774 0.167146 0.769 Uiso 1 1 calc R U . . .
H3C H 0.816387 -0.040907 0.182800 0.769 Uiso 1 1 calc R U . . .
C4 C 0.8680(6) 0.2168(4) 0.1696(4) 0.107(5) Uani 0.5 1 d . . P E 1
H4 H 0.878314 0.203068 0.182519 0.128 Uiso 0.5 1 calc R U P E 1
C5 C 0.8577(5) 0.2303(4) 0.1578(3) 0.108(5) Uani 0.5 1 d . . P E 2
H5 H 0.846078 0.243894 0.145128 0.129 Uiso 0.5 1 calc R U P E 2
C1_1 C 0.2452(4) 0.0919(3) 0.0894(2) 0.236(5) Uani 1 1 d D U . . .
H1_1 H 0.235107 0.109449 0.095038 0.283 Uiso 1 1 calc R U . . .
C2_1 C 0.2121(6) 0.0692(4) 0.0934(3) 0.309(8) Uani 1 1 d D U . . .
H2_1 H 0.181974 0.070499 0.100339 0.370 Uiso 1 1 calc R U . . .
C3_1 C 0.2351(7) 0.0442(4) 0.0844(3) 0.338(9) Uani 1 1 d D U . . .
H3_1 H 0.218898 0.027488 0.087233 0.405 Uiso 1 1 calc R U . . .
C4_1 C 0.2810(8) 0.0415(4) 0.0714(5) 0.423(11) Uani 1 1 d D U . . .
H4_1 H 0.288610 0.024693 0.063282 0.507 Uiso 1 1 calc R U . . .
C5_1 C 0.3156(6) 0.0653(4) 0.0710(3) 0.304(7) Uani 1 1 d D U . . .
H5_1 H 0.347446 0.063502 0.066982 0.365 Uiso 1 1 calc R U . . .
C6_1 C 0.2926(4) 0.0914(3) 0.0776(2) 0.230(5) Uani 1 1 d D U . . .
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N075 O013 C187 110.3(4) . . ?
C123 N016 C097 115.4(6) . . ?
C131 O017 C204 115.4(5) . . ?
C154 O021 C241 117.9(6) . . ?
F003 C024 C050 116.4(7) . . ?
F003 C024 C068 119.3(6) . . ?
C068 C024 C050 124.2(6) . . ?
C189 O025 C264 115.9(6) . . ?
C068 N027 H027 114.9 . . ?
C158 N027 H027 114.9 . . ?
C158 N027 C068 130.3(5) . . ?
C099 N028 H028 117.3 . . ?
C099 N028 C113 125.4(6) . . ?
C113 N028 H028 117.3 . . ?
C205 N029 C069 118.0(6) . . ?
C134 N030 C090 116.4(6) . . ?
C219 N031 C093 116.3(6) . . ?
C188 O032 C254 118.4(5) . . ?
C224 N034 C089 116.9(6) . . ?
C110 N035 H035 117.5 . . ?
C136 N035 H035 117.5 . . ?
C136 N035 C110 124.9(5) . . ?
C057 N036 H036 113.9 . . ?
C057 N036 C128 132.2(6) . . ?
C128 N036 H036 113.9 . . ?
C259 O037 C225 112.4(5) . . ?
C129 N038 C069 115.4(6) . . ?
F001 C039 C093 119.5(6) . . ?
F001 C039 C106 116.3(7) . . ?
C093 C039 C106 124.2(7) . . ?
C177 N040 H040 116.3 . . ?
C183 N040 H040 116.2 . . ?
C183 N040 C177 127.5(6) . . ?
C243 O042 C229 115.2(5) . . ?
C234 N044 C091 118.3(6) . . ?
C080 N045 C107 115.5(6) . . ?
C113 N046 C253 119.4(7) . . ?
C237 N048 H048 114.8 . . ?
C276 N048 H048 114.9 . . ?
C276 N048 C237 130.2(7) . . ?
C209 O049 C267 119.4(6) . . ?
N053 C050 C024 120.6(6) . . ?
N053 C050 C056 123.2(6) . . ?
C056 C050 C024 116.1(7) . . ?
C106 N051 H051 116.5 . . ?
C278 N051 H051 116.5 . . ?
C278 N051 C106 127.1(6) . . ?
C143 N052 C164 119.4(6) . . ?
C103 N053 C050 117.3(6) . . ?
C185 O054 C262 118.6(5) . . ?
F006 C055 C065 118.6(6) . . ?
F006 C055 C120 115.8(7) . . ?
C120 C055 C065 125.6(6) . . ?
C050 C056 C189 115.0(7) . . ?
C063 C056 C050 119.7(6) . . ?
C063 C056 C189 125.3(6) . . ?
N036 C057 C137 117.4(7) . . ?
N036 C057 C250 128.1(6) . . ?
C137 C057 C250 114.5(7) . . ?
C147 C058 H058 121.8 . . ?
C167 C058 H058 121.8 . . ?
C167 C058 C147 116.4(6) . . ?
C151 N059 C181 118.1(6) . . ?
C101 N060 C065 118.7(6) . . ?
C111 N061 C132 117.9(6) . . ?
C125 O062 C220 117.8(7) . . ?
C056 C063 H063 119.3 . . ?
C153 C063 C056 121.3(6) . . ?
C153 C063 H063 119.3 . . ?
C193 O064 C269 117.0(6) . . ?
C055 C065 C168 115.5(7) . . ?
N060 C065 C055 121.6(6) . . ?
N060 C065 C168 123.0(7) . . ?
C195 N066 H066 115.1 . . ?
C195 N066 C207 129.8(7) . . ?
C207 N066 H066 115.1 . . ?
C209 C067 C093 119.3(7) . . ?
C209 C067 C290 123.4(7) . . ?
C290 C067 C093 117.4(7) . . ?
C024 C068 N027 117.6(6) . . ?
C024 C068 C153 118.4(6) . . ?
C153 C068 N027 124.0(7) . . ?
N029 C069 C155 121.8(7) . . ?
N038 C069 N029 112.8(7) . . ?
N038 C069 C155 125.4(5) . . ?
F008 C070 C090 117.9(6) . . ?
F008 C070 C097 118.0(6) . . ?
C090 C070 C097 123.9(7) . . ?
C139 N071 H071 116.4 . . ?
C139 N071 C205 127.2(6) . . ?
C205 N071 H071 116.4 . . ?
C207 N072 C213 118.2(7) . . ?
F004 C073 C107 118.1(6) . . ?
F004 C073 C177 118.5(6) . . ?
C177 C073 C107 123.4(7) . . ?
H07A C074 H07B 107.7 . . ?
C084 C074 H07A 108.9 . . ?
C084 C074 H07B 108.9 . . ?
C084 C074 C161 113.5(5) . . ?
C161 C074 H07A 108.9 . . ?
C161 C074 H07B 108.9 . . ?
O013 N075 C261 124.8(7) . . ?
O013 N075 C298 120.3(6) . . ?
C261 N075 C298 114.6(6) . . ?
C133 N076 H076 113.7 . . ?
C146 N076 H076 113.7 . . ?
C146 N076 C133 132.6(6) . . ?
C212 N078 C173 117.2(7) . . ?
C291 N079 C252 115.4(7) . . ?
N045 C080 C149 117.1(7) . . ?
N045 C080 C236 125.1(6) . . ?
C236 C080 C149 117.8(7) . . ?
C145 C081 H081 120.7 . . ?
C145 C081 C160 118.6(7) . . ?
C160 C081 H081 120.7 . . ?
C176 N083 H083 116.2 . . ?
C176 N083 C213 127.6(7) . . ?
C213 N083 H083 116.2 . . ?
C074 C084 H08A 109.1 . . ?
C074 C084 H08B 109.1 . . ?
H08A C084 H08B 107.9 . . ?
C110 C084 C074 112.3(5) . . ?
C110 C084 H08A 109.1 . . ?
C110 C084 H08B 109.1 . . ?
C201 O085 C295 119.0(7) . . ?
C203 N086 H086 114.1 . . ?
C248 N086 H086 114.2 . . ?
C248 N086 C203 131.7(7) . . ?
C120 N087 H087 114.9 . . ?
C303 N087 H087 114.9 . . ?
C303 N087 C120 130.2(7) . . ?
C147 N088 H088 116.3 . . ?
C244 N088 H088 116.3 . . ?
C244 N088 C147 127.4(6) . . ?
N034 C089 C126 122.7(7) . . ?
N034 C089 C137 120.4(6) . . ?
C137 C089 C126 116.8(7) . . ?
N030 C090 C070 117.2(7) . . ?
N030 C090 C102 125.0(6) . . ?
C070 C090 C102 117.6(6) . . ?
N044 C091 C118 116.2(7) . . ?
C140 C091 N044 123.6(6) . . ?
C140 C091 C118 120.2(7) . . ?
C109 C092 C097 118.6(6) . . ?
C109 C092 C185 126.4(7) . . ?
C185 C092 C097 115.1(6) . . ?
N031 C093 C067 120.2(7) . . ?
C039 C093 N031 120.6(7) . . ?
C039 C093 C067 119.1(6) . . ?
C149 N095 H095 114.0 . . ?
C149 N095 C160 131.9(6) . . ?
C160 N095 H095 114.0 . . ?
C145 C096 C125 125.3(7) . . ?
C145 C096 C173 118.5(8) . . ?
C173 C096 C125 116.2(9) . . ?
N016 C097 C070 117.4(6) . . ?
N016 C097 C092 124.9(6) . . ?
C070 C097 C092 117.7(6) . . ?
C118 C098 N119 116.0(6) . . ?
C118 C098 C218 120.7(6) . . ?
C218 C098 N119 123.3(7) . . ?
N028 C099 C181 113.8(7) . . ?
O047 C099 N028 127.1(6) . . ?
O047 C099 C181 119.1(7) . . ?
C239 N100 C238 114.5(7) . . ?
N060 C101 C122 124.8(7) . . ?
N060 C101 C183 117.5(6) . . ?
C122 C101 C183 117.6(7) . . ?
C090 C102 C131 115.6(7) . . ?
C109 C102 C090 119.7(6) . . ?
C109 C102 C131 124.7(7) . . ?
N053 C103 C216 126.1(8) . . ?
N053 C103 C248 116.6(7) . . ?
C216 C103 C248 117.3(7) . . ?
C257 O105 C316 121.9(6) . . ?
C039 C106 N051 118.6(7) . . ?
C039 C106 C152 115.8(7) . . ?
N051 C106 C152 125.6(6) . . ?
N045 C107 C073 117.4(7) . . ?
N045 C107 C192 126.1(6) . . ?
C192 C107 C073 116.4(6) . . ?
C092 C109 H109 118.8 . . ?
C102 C109 C092 122.5(6) . . ?
C102 C109 H109 118.8 . . ?
N035 C110 C084 110.4(5) . . ?
N035 C110 H11A 109.6 . . ?
N035 C110 H11B 109.6 . . ?
C084 C110 H11A 109.6 . . ?
C084 C110 H11B 109.5 . . ?
H11A C110 H11B 108.1 . . ?
N061 C111 C170 123.6(8) . . ?
N061 C111 C278 117.2(6) . . ?
C170 C111 C278 119.1(8) . . ?
F010 C112 C160 116.9(7) . . ?
F010 C112 C173 117.2(7) . . ?
C160 C112 C173 125.9(7) . . ?
N046 C113 N028 113.0(7) . . ?
N046 C113 C174 123.2(6) . . ?
C174 C113 N028 123.7(8) . . ?
H11C C114 H11D 107.6 . . ?
C142 C114 H11C 108.7 . . ?
C142 C114 H11D 108.7 . . ?
C142 C114 C161 114.2(5) . . ?
C161 C114 H11C 108.7 . . ?
C161 C114 H11D 108.7 . . ?
C117 N115 H115 118.2 . . ?
C259 N115 H115 118.3 . . ?
C259 N115 C117 123.5(6) . . ?
C167 N116 H116 115.5 . . ?
C270 N116 H116 115.5 . . ?
C270 N116 C167 129.0(6) . . ?
N115 C117 H11E 109.1 . . ?
N115 C117 H11F 109.1 . . ?
N115 C117 C142 112.3(5) . . ?
H11E C117 H11F 107.9 . . ?
C142 C117 H11E 109.1 . . ?
C142 C117 H11F 109.1 . . ?
F002 C118 C091 119.9(7) . . ?
F002 C118 C098 119.9(6) . . ?
C098 C118 C091 120.1(7) . . ?
C098 N119 H119 116.4 . . ?
C247 N119 C098 127.3(6) . . ?
C247 N119 H119 116.3 . . ?
C055 C120 N087 120.1(6) . . ?
C055 C120 C202 117.9(7) . . ?
N087 C120 C202 121.9(7) . . ?
C101 C122 H122 121.3 . . ?
C188 C122 C101 117.5(7) . . ?
C188 C122 H122 121.3 . . ?
N016 C123 C130 125.8(5) . . ?
N016 C123 C158 115.1(7) . . ?
C130 C123 C158 119.1(7) . . ?
C253 N124 H124 115.0 . . ?
C287 N124 H124 115.0 . . ?
C287 N124 C253 130.0(7) . . ?
O062 C125 C096 113.4(8) . . ?
O062 C125 C200 125.6(8) . . ?
C200 C125 C096 121.0(7) . . ?
C190 C126 C089 121.3(7) . . ?
C190 C126 C257 122.2(7) . . ?
C257 C126 C089 116.4(7) . . ?
C169 O127 C302 118.7(6) . . ?
N036 C128 C234 111.6(6) . . ?
O041 C128 N036 124.4(7) . . ?
O041 C128 C234 124.0(6) . . ?
N038 C129 C215 123.4(7) . . ?
N038 C129 C243 115.9(8) . . ?
C215 C129 C243 120.7(7) . . ?
C123 C130 H130 121.5 . . ?
C185 C130 C123 117.1(6) . . ?
C185 C130 H130 121.5 . . ?
O017 C131 C102 115.4(7) . . ?
O017 C131 C166 126.5(6) . . ?
C166 C131 C102 118.1(7) . . ?
N061 C132 C211 121.5(7) . . ?
N061 C132 C258 122.7(8) . . ?
C211 C132 C258 115.7(9) . . ?
N076 C133 C141 119.0(7) . . ?
N076 C133 C159 126.1(8) . . ?
C141 C133 C159 114.8(8) . . ?
N030 C134 C146 112.6(7) . . ?
N030 C134 C166 123.8(6) . . ?
C166 C134 C146 123.6(6) . . ?
C163 C135 C187 120.1(6) . . ?
C282 C135 C163 119.0(6) . . ?
C282 C135 C187 120.9(7) . . ?
O011 C136 N035 122.4(5) . . ?
O011 C136 C235 121.8(5) . . ?
N035 C136 C235 115.7(6) . . ?
F005 C137 C057 116.4(7) . . ?
F005 C137 C089 118.1(6) . . ?
C057 C137 C089 125.6(7) . . ?
C148 N138 H138 115.3 . . ?
C319 N138 H138 115.2 . . ?
C319 N138 C148 129.5(8) . . ?
O043 C139 N071 125.4(7) . . ?
O043 C139 C164 120.1(7) . . ?
N071 C139 C164 114.5(8) . . ?
C091 C140 C154 116.3(8) . . ?
C091 C140 C199 119.5(6) . . ?
C199 C140 C154 124.2(8) . . ?
F007 C141 C133 116.2(7) . . ?
C206 C141 F007 118.3(7) . . ?
C206 C141 C133 125.5(7) . . ?
C114 C142 C117 112.6(5) . . ?
C114 C142 H14A 109.1 . . ?
C114 C142 H14B 109.1 . . ?
C117 C142 H14A 109.1 . . ?
C117 C142 H14B 109.1 . . ?
H14A C142 H14B 107.8 . . ?
N052 C143 C176 120.8(7) . . ?
N052 C143 C227 120.4(8) . . ?
C227 C143 C176 118.8(7) . . ?
C213 C144 H144 121.8 . . ?
C213 C144 C222 116.4(8) . . ?
C222 C144 H144 121.8 . . ?
C081 C145 H145 118.1 . . ?
C096 C145 C081 123.9(7) . . ?
C096 C145 H145 118.1 . . ?
O020 C146 N076 124.8(7) . . ?
O020 C146 C134 122.8(7) . . ?
N076 C146 C134 112.4(6) . . ?
C058 C147 N088 112.4(6) . . ?
C058 C147 C255 124.9(8) . . ?
N088 C147 C255 122.7(8) . . ?
C233 C148 N138 117.3(8) . . ?
C313 C148 N138 124.3(8) . . ?
C313 C148 C233 118.3(8) . . ?
O018 C149 C080 125.5(8) . . ?
O018 C149 N095 124.0(7) . . ?
N095 C149 C080 110.5(7) . . ?
C171 N150 H150 114.5 . . ?
C310 N150 H150 114.6 . . ?
C310 N150 C171 130.9(7) . . ?
N059 C151 C198 121.9(7) . . ?
N059 C151 C244 119.4(7) . . ?
C198 C151 C244 118.7(7) . . ?
C106 C152 H152 119.0 . . ?
C290 C152 C106 122.0(6) . . ?
C290 C152 H152 119.0 . . ?
C063 C153 C068 120.2(7) . . ?
C063 C153 H153 119.9 . . ?
C068 C153 H153 119.9 . . ?
O021 C154 C140 112.9(8) . . ?
C208 C154 O021 126.5(6) . . ?
C208 C154 C140 120.6(7) . . ?
C172 C155 C069 118.8(6) . . ?
C193 C155 C069 118.1(7) . . ?
C193 C155 C172 123.1(7) . . ?
C159 C156 H156 119.8 . . ?
C159 C156 C191 120.4(8) . . ?
C191 C156 H156 119.8 . . ?
H15D C157 H15E 108.5 . . ?
H15F C157 H15G 108.7 . . ?
C261 C157 H15D 110.2 . . ?
C261 C157 H15E 110.1 . . ?
C261 C157 H15F 110.6 . . ?
C261 C157 H15G 110.6 . . ?
C261 C157 C4 107.8(8) . . ?
C4 C157 H15D 110.2 . . ?
C4 C157 H15E 110.1 . . ?
C5 C157 H15F 110.6 . . ?
C5 C157 H15G 110.6 . . ?
C5 C157 C261 105.7(7) . . ?
O022 C158 N027 124.2(6) . . ?
O022 C158 C123 121.3(8) . . ?
N027 C158 C123 114.5(7) . . ?
C133 C159 H159 118.7 . . ?
C156 C159 C133 122.7(8) . . ?
C156 C159 H159 118.7 . . ?
N095 C160 C081 123.7(8) . . ?
C112 C160 C081 116.1(8) . . ?
C112 C160 N095 120.2(6) . . ?
C074 C161 H16A 108.3 . . ?
C074 C161 H16B 108.3 . . ?
C114 C161 C074 116.0(5) . . ?
C114 C161 H16A 108.3 . . ?
C114 C161 H16B 108.3 . . ?
H16A C161 H16B 107.4 . . ?
C274 N162 C186 113.2(7) . . ?
C135 C163 H163 119.5 . . ?
C231 C163 C135 121.0(7) . . ?
C231 C163 H163 119.5 . . ?
N052 C164 C139 119.5(7) . . ?
N052 C164 C226 123.9(7) . . ?
C226 C164 C139 116.6(9) . . ?
C224 C165 H165 121.4 . . ?
C224 C165 C257 117.2(7) . . ?
C257 C165 H165 121.4 . . ?
C131 C166 C134 121.0(6) . . ?
C131 C166 H166 119.5 . . ?
C134 C166 H166 119.5 . . ?
C058 C167 N116 114.9(6) . . ?
C058 C167 C288 126.8(7) . . ?
N116 C167 C288 118.3(9) . . ?
C188 C168 C065 116.1(7) . . ?
C197 C168 C065 119.1(7) . . ?
C197 C168 C188 124.8(7) . . ?
O127 C169 C192 114.4(7) . . ?
O127 C169 C236 126.6(6) . . ?
C236 C169 C192 118.9(7) . . ?
C111 C170 H170 120.4 . . ?
C201 C170 C111 119.3(8) . . ?
C201 C170 H170 120.3 . . ?
N150 C171 C280 120.5(9) . . ?
C211 C171 N150 119.6(7) . . ?
C211 C171 C280 119.9(8) . . ?
C155 C172 H172 121.3 . . ?
C178 C172 C155 117.4(7) . . ?
C178 C172 H172 121.3 . . ?
N078 C173 C096 123.2(8) . . ?
N078 C173 C112 119.8(7) . . ?
C112 C173 C096 117.0(8) . . ?
C113 C174 H174 121.2 . . ?
C292 C174 C113 117.7(7) . . ?
C292 C174 H174 121.2 . . ?
C181 C175 H175 120.2 . . ?
C181 C175 C223 119.7(7) . . ?
C223 C175 H175 120.2 . . ?
O023 C176 N083 123.7(8) . . ?
O023 C176 C143 121.4(7) . . ?
N083 C176 C143 114.8(7) . . ?
N040 C177 C194 125.0(6) . . ?
C073 C177 N040 116.4(7) . . ?
C073 C177 C194 118.6(6) . . ?
C172 C178 H178 119.5 . . ?
C205 C178 C172 121.1(7) . . ?
C205 C178 H178 119.5 . . ?
F019 C179 C203 117.2(8) . . ?
F019 C179 C252 119.2(7) . . ?
C203 C179 C252 123.6(8) . . ?
N059 C181 C099 118.2(8) . . ?
N059 C181 C175 122.6(6) . . ?
C175 C181 C099 119.2(8) . . ?
C209 C182 H182 121.0 . . ?
C219 C182 H182 121.0 . . ?
C219 C182 C209 118.0(7) . . ?
N040 C183 C101 111.7(7) . . ?
O094 C183 N040 125.5(7) . . ?
O094 C183 C101 122.8(6) . . ?
C207 C184 H184 123.5 . . ?
C207 C184 C222 113.1(7) . . ?
C222 C184 H184 123.4 . . ?
O054 C185 C092 115.8(6) . . ?
O054 C185 C130 122.6(7) . . ?
C130 C185 C092 121.6(7) . . ?
C233 C186 N162 117.4(9) . . ?
C233 C186 C1 117.8(8) . . ?
C1 C186 N162 124.7(8) . . ?
O013 C187 C135 105.1(5) . . ?
O013 C187 H18A 110.7 . . ?
O013 C187 H18B 110.7 . . ?
C135 C187 H18A 110.7 . . ?
C135 C187 H18B 110.7 . . ?
H18A C187 H18B 108.8 . . ?
O032 C188 C122 126.1(7) . . ?
O032 C188 C168 114.0(7) . . ?
C122 C188 C168 119.9(7) . . ?
O025 C189 C056 111.4(8) . . ?
C216 C189 O025 127.3(7) . . ?
C216 C189 C056 121.3(6) . . ?
C126 C190 H190 120.4 . . ?
C126 C190 C250 119.1(7) . . ?
C250 C190 H190 120.5 . . ?
C156 C191 C206 119.7(9) . . ?
C228 C191 C156 125.0(8) . . ?
C228 C191 C206 115.3(9) . . ?
C107 C192 C169 115.2(7) . . ?
C221 C192 C107 120.5(6) . . ?
C221 C192 C169 124.4(7) . . ?
O064 C193 C155 116.6(8) . . ?
O064 C193 C215 125.5(7) . . ?
C215 C193 C155 117.8(7) . . ?
C177 C194 H194 120.5 . . ?
C221 C194 C177 119.1(6) . . ?
C221 C194 H194 120.5 . . ?
O033 C195 N066 124.7(7) . . ?
O033 C195 C224 121.7(8) . . ?
N066 C195 C224 113.7(8) . . ?
C242 N196 C206 118.0(7) . . ?
C168 C197 H197 118.3 . . ?
C202 C197 C168 123.3(6) . . ?
C202 C197 H197 118.4 . . ?
C151 C198 H198 119.4 . . ?
C151 C198 C223 121.2(7) . . ?
C223 C198 H198 119.4 . . ?
C140 C199 H199 119.6 . . ?
C218 C199 C140 120.9(6) . . ?
C218 C199 H199 119.5 . . ?
C125 C200 H200 121.9 . . ?
C125 C200 C212 116.3(8) . . ?
C212 C200 H200 121.9 . . ?
O085 C201 C170 123.6(8) . . ?
O085 C201 C258 115.9(9) . . ?
C170 C201 C258 120.3(7) . . ?
C120 C202 H202 120.7 . . ?
C197 C202 C120 118.5(7) . . ?
C197 C202 H202 120.7 . . ?
C179 C203 N086 116.4(8) . . ?
C179 C203 C230 119.2(8) . . ?
C230 C203 N086 124.4(7) . . ?
O017 C204 H20A 110.1 . . ?
O017 C204 H20B 110.1 . . ?
O017 C204 C268 107.9(5) . . ?
H20A C204 H20B 108.4 . . ?
C268 C204 H20A 110.1 . . ?
C268 C204 H20B 110.1 . . ?
N029 C205 N071 113.6(7) . . ?
N029 C205 C178 122.9(6) . . ?
N071 C205 C178 123.5(7) . . ?
C141 C206 C191 117.0(9) . . ?
C141 C206 N196 121.0(7) . . ?
N196 C206 C191 122.0(9) . . ?
N072 C207 N066 111.2(7) . . ?
N072 C207 C184 124.5(7) . . ?
C184 C207 N066 124.2(8) . . ?
C154 C208 H208 120.4 . . ?
C154 C208 C234 119.2(7) . . ?
C234 C208 H208 120.4 . . ?
O049 C209 C182 122.9(8) . . ?
C067 C209 O049 117.6(6) . . ?
C067 C209 C182 119.5(7) . . ?
C265 O210 C304 117.9(6) . . ?
F009 C211 C132 117.8(8) . . ?
C171 C211 F009 117.2(7) . . ?
C171 C211 C132 125.0(7) . . ?
N078 C212 C200 126.1(8) . . ?
N078 C212 C276 116.3(7) . . ?
C200 C212 C276 117.5(8) . . ?
N072 C213 N083 111.5(7) . . ?
N072 C213 C144 124.2(8) . . ?
C144 C213 N083 124.3(7) . . ?
C129 C215 H215 120.1 . . ?
C193 C215 C129 119.9(6) . . ?
C193 C215 H215 120.1 . . ?
C103 C216 H216 121.5 . . ?
C189 C216 C103 117.0(7) . . ?
C189 C216 H216 121.5 . . ?
C228 O217 C318 120.7(8) . . ?
C098 C218 C199 118.6(7) . . ?
C098 C218 H218 120.7 . . ?
C199 C218 H218 120.7 . . ?
N031 C219 C182 126.6(6) . . ?
N031 C219 C247 115.6(7) . . ?
C182 C219 C247 117.8(8) . . ?
O062 C220 H22A 110.0 . . ?
O062 C220 H22B 110.0 . . ?
O062 C220 C293 108.6(7) . . ?
H22A C220 H22B 108.3 . . ?
C293 C220 H22A 110.0 . . ?
C293 C220 H22B 110.0 . . ?
C192 C221 H221 119.1 . . ?
C194 C221 C192 121.9(6) . . ?
C194 C221 H221 119.1 . . ?
C144 C222 C184 123.6(7) . . ?
C144 C222 H222 118.2 . . ?
C184 C222 H222 118.2 . . ?
C175 C223 H223 121.8 . . ?
C198 C223 C175 116.5(7) . . ?
C198 C223 H223 121.8 . . ?
N034 C224 C165 125.7(6) . . ?
N034 C224 C195 117.6(7) . . ?
C165 C224 C195 116.7(8) . . ?
O037 C225 H22F 110.3 . . ?
O037 C225 H22G 110.3 . . ?
H22F C225 H22G 108.5 . . ?
C6_1 C225 O037 107.3(7) . . ?
C6_1 C225 H22F 110.3 . . ?
C6_1 C225 H22G 110.3 . . ?
C164 C226 H226 121.8 . . ?
C251 C226 C164 116.5(8) . . ?
C251 C226 H226 121.7 . . ?
C143 C227 H227 120.6 . . ?
C251 C227 C143 118.7(7) . . ?
C251 C227 H227 120.6 . . ?
C191 C228 O217 117.5(8) . . ?
C266 C228 C191 124.0(8) . . ?
C266 C228 O217 118.5(10) . . ?
O042 C229 H22C 109.5 . . ?
O042 C229 H22D 109.5 . . ?
O042 C229 H22E 109.5 . . ?
H22C C229 H22D 109.5 . . ?
H22C C229 H22E 109.5 . . ?
H22D C229 H22E 109.5 . . ?
C203 C230 H230 120.2 . . ?
C289 C230 C203 119.5(7) . . ?
C289 C230 H230 120.2 . . ?
C163 C231 H231 120.6 . . ?
C163 C231 C279 118.9(6) . . ?
C279 C231 H231 120.6 . . ?
F014 C233 C148 117.0(8) . . ?
F014 C233 C186 119.4(8) . . ?
C186 C233 C148 123.5(9) . . ?
N044 C234 C128 117.4(7) . . ?
N044 C234 C208 122.0(7) . . ?
C208 C234 C128 120.6(7) . . ?
C136 C235 H23A 108.0 . . ?
C136 C235 H23B 108.0 . . ?
C136 C235 H23C 109.0 . . ?
C136 C235 H23D 109.0 . . ?
H23A C235 H23B 107.3 . . ?
H23C C235 H23D 107.8 . . ?
C4 C235 C136 117.1(8) . . ?
C4 C235 H23A 108.0 . . ?
C4 C235 H23B 108.0 . . ?
C5 C235 C136 113.1(8) . . ?
C5 C235 H23C 108.9 . . ?
C5 C235 H23D 109.0 . . ?
C080 C236 H236 120.4 . . ?
C169 C236 C080 119.1(6) . . ?
C169 C236 H236 120.4 . . ?
C240 C237 N048 114.3(8) . . ?
C256 C237 N048 126.1(8) . . ?
C256 C237 C240 119.6(8) . . ?
N100 C238 C240 118.0(8) . . ?
N100 C238 C272 123.8(7) . . ?
C240 C238 C272 118.2(8) . . ?
N100 C239 C263 126.2(7) . . ?
N100 C239 C270 116.8(9) . . ?
C263 C239 C270 117.0(8) . . ?
F012 C240 C237 116.7(8) . . ?
F012 C240 C238 120.6(7) . . ?
C238 C240 C237 122.6(8) . . ?
O021 C241 H24A 110.4 . . ?
O021 C241 H24B 110.4 . . ?
O021 C241 C286 106.8(6) . . ?
H24A C241 H24B 108.6 . . ?
C286 C241 H24A 110.3 . . ?
C286 C241 H24B 110.4 . . ?
N196 C242 C266 125.5(8) . . ?
N196 C242 C319 117.1(8) . . ?
C266 C242 C319 117.4(9) . . ?
O042 C243 C129 114.6(6) . . ?
O077 C243 O042 125.5(7) . . ?
O077 C243 C129 119.9(8) . . ?
O082 C244 N088 124.8(7) . . ?
O082 C244 C151 118.2(7) . . ?
N088 C244 C151 117.0(6) . . ?
C252 C245 C289 118.3(8) . . ?
C300 C245 C252 117.1(8) . . ?
C300 C245 C289 124.5(9) . . ?
C258 C246 H246 118.0 . . ?
C280 C246 H246 118.0 . . ?
C280 C246 C258 124.1(7) . . ?
N119 C247 C219 111.1(8) . . ?
O121 C247 N119 127.1(7) . . ?
O121 C247 C219 121.8(8) . . ?
N086 C248 C103 112.2(7) . . ?
O104 C248 N086 124.8(8) . . ?
O104 C248 C103 123.0(7) . . ?
C057 C250 H250 118.7 . . ?
C190 C250 C057 122.7(6) . . ?
C190 C250 H250 118.7 . . ?
C226 C251 H251 119.4 . . ?
C227 C251 C226 121.1(7) . . ?
C227 C251 H251 119.4 . . ?
N079 C252 C179 117.9(8) . . ?
N079 C252 C245 125.1(8) . . ?
C179 C252 C245 117.1(8) . . ?
N046 C253 N124 113.8(7) . . ?
N046 C253 C275 121.4(9) . . ?
N124 C253 C275 124.8(7) . . ?
O032 C254 H25A 110.6 . . ?
O032 C254 H25B 110.6 . . ?
O032 C254 C284 105.7(6) . . ?
H25A C254 H25B 108.7 . . ?
C284 C254 H25A 110.6 . . ?
C284 C254 H25B 110.6 . . ?
C147 C255 H255 122.1 . . ?
C294 C255 C147 115.7(8) . . ?
C294 C255 H255 122.1 . . ?
C237 C256 H256 120.4 . . ?
C271 C256 C237 119.2(7) . . ?
C271 C256 H256 120.4 . . ?
O105 C257 C126 117.4(7) . . ?
O105 C257 C165 121.6(9) . . ?
C126 C257 C165 121.0(8) . . ?
C201 C258 C132 116.0(9) . . ?
C246 C258 C132 119.3(8) . . ?
C246 C258 C201 124.7(8) . . ?
O015 C259 O037 125.2(6) . . ?
O015 C259 N115 124.2(8) . . ?
N115 C259 O037 110.6(7) . . ?
C299 O260 C20 116.8(8) . . ?
N075 C261 C157 106.5(7) . . ?
O108 C261 N075 122.2(7) . . ?
O108 C261 C157 131.3(8) . . ?
O054 C262 H26A 109.9 . . ?
O054 C262 H26B 109.9 . . ?
O054 C262 C307 109.0(6) . . ?
H26A C262 H26B 108.3 . . ?
C307 C262 H26A 109.9 . . ?
C307 C262 H26B 109.9 . . ?
C239 C263 H263 120.1 . . ?
C265 C263 C239 119.7(8) . . ?
C265 C263 H263 120.2 . . ?
O025 C264 H26C 111.0 . . ?
O025 C264 H26D 111.0 . . ?
O025 C264 C320 103.7(7) . . ?
H26C C264 H26D 109.0 . . ?
C320 C264 H26C 111.0 . . ?
C320 C264 H26D 111.0 . . ?
O210 C265 C272 114.3(8) . . ?
C263 C265 O210 127.3(8) . . ?
C263 C265 C272 118.3(8) . . ?
C228 C266 C242 115.2(8) . . ?
C228 C266 H266 122.4 . . ?
C242 C266 H266 122.4 . . ?
O049 C267 H26E 110.0 . . ?
O049 C267 H26F 110.0 . . ?
O049 C267 C312 108.6(7) . . ?
H26E C267 H26F 108.4 . . ?
C312 C267 H26E 110.0 . . ?
C312 C267 H26F 110.0 . . ?
C204 C268 H268 108.1 . . ?
C204 C268 C311 105.5(6) . . ?
C297 C268 C204 114.2(6) . . ?
C297 C268 H268 108.2 . . ?
C297 C268 C311 112.5(6) . . ?
C311 C268 H268 108.1 . . ?
O064 C269 H26G 110.7 . . ?
O064 C269 H26H 110.7 . . ?
O064 C269 C328 105.2(7) . . ?
H26G C269 H26H 108.8 . . ?
C328 C269 H26G 110.7 . . ?
C328 C269 H26H 110.7 . . ?
N116 C270 C239 115.2(8) . . ?
O283 C270 N116 125.8(7) . . ?
O283 C270 C239 118.9(9) . . ?
C256 C271 H271 118.6 . . ?
C256 C271 C272 122.8(8) . . ?
C272 C271 H271 118.6 . . ?
C238 C272 C265 117.5(7) . . ?
C238 C272 C271 117.4(8) . . ?
C265 C272 C271 125.1(9) . . ?
C287 C273 C329 108.2(9) . . ?
C326 C273 C287 114.1(7) . . ?
C326 C273 C329 108.7(8) . . ?
C326 C273 C15 109.0(8) . . ?
C15 C273 C287 107.1(7) . . ?
C15 C273 C329 109.7(8) . . ?
N162 C274 C301 127.6(8) . . ?
N162 C274 C303 115.2(8) . . ?
C301 C274 C303 117.1(9) . . ?
C253 C275 H275 121.3 . . ?
C292 C275 C253 117.4(7) . . ?
C292 C275 H275 121.3 . . ?
N048 C276 C212 110.9(8) . . ?
O180 C276 N048 124.4(9) . . ?
O180 C276 C212 124.7(7) . . ?
O026 C278 N051 123.0(8) . . ?
O026 C278 C111 121.9(7) . . ?
N051 C278 C111 115.0(7) . . ?
C231 C279 H279 120.2 . . ?
C315 C279 C231 119.6(6) . . ?
C315 C279 H279 120.2 . . ?
C171 C280 H280 122.0 . . ?
C246 C280 C171 116.1(8) . . ?
C246 C280 H280 121.9 . . ?
C291 C281 H281 120.5 . . ?
C300 C281 H281 120.5 . . ?
C300 C281 C291 118.9(8) . . ?
C135 C282 H282 120.2 . . ?
C315 C282 C135 119.6(7) . . ?
C315 C282 H282 120.2 . . ?
C254 C284 H284 108.8 . . ?
C254 C284 C305 109.7(7) . . ?
C254 C284 C322 109.5(7) . . ?
C305 C284 H284 108.8 . . ?
C322 C284 H284 108.8 . . ?
C322 C284 C305 111.1(8) . . ?
C241 C286 H286 112.0 . . ?
C241 C286 C0AA 102.7(9) . . ?
C335 C286 C241 110.7(9) . . ?
C335 C286 H286 112.0 . . ?
C335 C286 C0AA 107.0(11) . . ?
C0AA C286 H286 112.0 . . ?
N124 C287 C273 122.1(8) . . ?
O285 C287 N124 117.4(10) . . ?
O285 C287 C273 120.3(9) . . ?
C167 C288 H288 123.2 . . ?
C294 C288 C167 113.5(8) . . ?
C294 C288 H288 123.2 . . ?
C230 C289 C245 122.2(8) . . ?
C230 C289 H289 118.9 . . ?
C245 C289 H289 118.9 . . ?
C067 C290 H290 119.3 . . ?
C152 C290 C067 121.5(7) . . ?
C152 C290 H290 119.3 . . ?
N079 C291 C281 125.2(7) . . ?
N079 C291 C310 113.9(9) . . ?
C281 C291 C310 120.9(9) . . ?
C174 C292 C275 120.8(7) . . ?
C174 C292 H292 119.6 . . ?
C275 C292 H292 119.6 . . ?
C220 C293 H293 108.4 . . ?
C220 C293 C323 108.5(8) . . ?
C220 C293 C331 113.2(6) . . ?
C323 C293 H293 108.3 . . ?
C331 C293 H293 108.3 . . ?
C331 C293 C323 110.0(7) . . ?
C255 C294 H294 118.7 . . ?
C288 C294 C255 122.6(7) . . ?
C288 C294 H294 118.7 . . ?
O085 C295 H29A 111.6 . . ?
O085 C295 H29B 111.6 . . ?
O085 C295 C306 100.8(7) . . ?
H29A C295 H29B 109.4 . . ?
C306 C295 H29A 111.6 . . ?
C306 C295 H29B 111.6 . . ?
C313 C296 H296 119.7 . . ?
C313 C296 C1 120.6(8) . . ?
C1 C296 H296 119.7 . . ?
C268 C297 H29C 109.5 . . ?
C268 C297 H29D 109.5 . . ?
C268 C297 H29E 109.5 . . ?
H29C C297 H29D 109.5 . . ?
H29C C297 H29E 109.5 . . ?
H29D C297 H29E 109.5 . . ?
N075 C298 C4 104.9(9) . . ?
N075 C298 C5 102.2(10) . . ?
O277 C298 N075 126.0(6) . . ?
O277 C298 C4 127.2(11) . . ?
O277 C298 C5 128.3(10) . . ?
O260 C299 C1 113.5(10) . . ?
C301 C299 O260 125.5(9) . . ?
C301 C299 C1 121.0(9) . . ?
C281 C300 C245 118.2(9) . . ?
O309 C300 C245 116.6(9) . . ?
O309 C300 C281 125.2(9) . . ?
C274 C301 H301 121.5 . . ?
C299 C301 C274 117.0(8) . . ?
C299 C301 H301 121.5 . . ?
O127 C302 H30A 109.6 . . ?
O127 C302 H30B 109.7 . . ?
H30A C302 H30B 108.2 . . ?
C332 C302 O127 110.0(7) . . ?
C332 C302 H30A 109.6 . . ?
C332 C302 H30B 109.7 . . ?
N087 C303 C274 116.0(8) . . ?
O249 C303 N087 122.3(8) . . ?
O249 C303 C274 121.7(9) . . ?
O210 C304 H30C 109.8 . . ?
O210 C304 H30D 109.7 . . ?
O210 C304 C330 109.5(6) . . ?
H30C C304 H30D 108.2 . . ?
C330 C304 H30C 109.8 . . ?
C330 C304 H30D 109.7 . . ?
C284 C305 H30E 109.4 . . ?
C284 C305 H30F 109.5 . . ?
C284 C305 H30G 109.5 . . ?
H30E C305 H30F 109.5 . . ?
H30E C305 H30G 109.5 . . ?
H30F C305 H30G 109.5 . . ?
C295 C306 H306 115.3 . . ?
C337 C306 C295 97.7(9) . . ?
C337 C306 H306 115.3 . . ?
C30 C306 C295 98.8(9) . . ?
C30 C306 H306 115.3 . . ?
C30 C306 C337 112.0(11) . . ?
C262 C307 H307 108.0 . . ?
C262 C307 C44 108.5(7) . . ?
C325 C307 C262 112.1(7) . . ?
C325 C307 H307 108.0 . . ?
C325 C307 C44 112.0(8) . . ?
C44 C307 H307 108.1 . . ?
C300 O309 C47 116.6(8) . . ?
N150 C310 C291 112.9(9) . . ?
O214 C310 N150 126.6(8) . . ?
O214 C310 C291 120.5(9) . . ?
C268 C311 H31A 109.4 . . ?
C268 C311 H31B 109.5 . . ?
C268 C311 H31C 109.5 . . ?
H31A C311 H31B 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C267 C312 H312 108.7 . . ?
C267 C312 C334 109.3(8) . . ?
C317 C312 C267 108.7(7) . . ?
C317 C312 H312 108.7 . . ?
C317 C312 C334 112.6(8) . . ?
C334 C312 H312 108.7 . . ?
C148 C313 C296 120.3(8) . . ?
C148 C313 H313 119.8 . . ?
C296 C313 H313 119.8 . . ?
C316 C314 H314 108.7 . . ?
C316 C314 C50 105.6(9) . . ?
C324 C314 H314 108.7 . . ?
C324 C314 C316 112.7(10) . . ?
C324 C314 C50 112.4(11) . . ?
C50 C314 H314 108.6 . . ?
C279 C315 H315 119.0 . . ?
C282 C315 C279 122.0(7) . . ?
C282 C315 H315 119.0 . . ?
O105 C316 C314 107.0(7) . . ?
O105 C316 H31D 110.3 . . ?
O105 C316 H31E 110.3 . . ?
C314 C316 H31D 110.3 . . ?
C314 C316 H31E 110.3 . . ?
H31D C316 H31E 108.6 . . ?
C312 C317 H31F 109.4 . . ?
C312 C317 H31G 109.5 . . ?
C312 C317 H31H 109.5 . . ?
H31F C317 H31G 109.5 . . ?
H31F C317 H31H 109.5 . . ?
H31G C317 H31H 109.5 . . ?
O217 C318 H31I 110.2 . . ?
O217 C318 H31J 110.3 . . ?
O217 C318 C24 107.5(8) . . ?
H31I C318 H31J 108.5 . . ?
C24 C318 H31I 110.2 . . ?
C24 C318 H31J 110.3 . . ?
N138 C319 C242 112.7(9) . . ?
O232 C319 N138 123.4(9) . . ?
O232 C319 C242 123.8(8) . . ?
C264 C320 H320 108.3 . . ?
C338 C320 C264 113.0(10) . . ?
C338 C320 H320 108.3 . . ?
C338 C320 C8 106.1(11) . . ?
C8 C320 C264 112.7(9) . . ?
C8 C320 H320 108.3 . . ?
C284 C322 H32A 109.5 . . ?
C284 C322 H32B 109.5 . . ?
C284 C322 H32C 109.5 . . ?
H32A C322 H32B 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C293 C323 H32D 109.4 . . ?
C293 C323 H32E 109.5 . . ?
C293 C323 H32F 109.5 . . ?
H32D C323 H32E 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C314 C324 H32G 109.5 . . ?
C314 C324 H32H 109.5 . . ?
C314 C324 H32I 109.4 . . ?
H32G C324 H32H 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
C307 C325 H32J 109.5 . . ?
C307 C325 H32K 109.5 . . ?
C307 C325 H32L 109.4 . . ?
H32J C325 H32K 109.5 . . ?
H32J C325 H32L 109.5 . . ?
H32K C325 H32L 109.5 . . ?
C273 C326 H32M 109.5 . . ?
C273 C326 H32N 109.5 . . ?
C273 C326 H32O 109.4 . . ?
H32M C326 H32N 109.5 . . ?
H32M C326 H32O 109.5 . . ?
H32N C326 H32O 109.5 . . ?
C269 C328 H328 110.8 . . ?
C269 C328 C49 103.2(9) . . ?
C269 C328 C39 103.9(10) . . ?
C49 C328 H328 110.9 . . ?
C39 C328 H328 110.8 . . ?
C39 C328 C49 116.6(11) . . ?
C273 C329 H32P 109.5 . . ?
C273 C329 H32Q 109.4 . . ?
C273 C329 H32R 109.5 . . ?
H32P C329 H32Q 109.5 . . ?
H32P C329 H32R 109.5 . . ?
H32Q C329 H32R 109.5 . . ?
C304 C330 H330 109.7 . . ?
C304 C330 C6 105.4(8) . . ?
C304 C330 C2 103.4(9) . . ?
C6 C330 H330 109.8 . . ?
C2 C330 H330 109.7 . . ?
C2 C330 C6 118.4(9) . . ?
C293 C331 H33A 109.5 . . ?
C293 C331 H33B 109.5 . . ?
C293 C331 H33C 109.5 . . ?
H33A C331 H33B 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C302 C332 H332 101.6 . . ?
C302 C332 C339 106.6(9) . . ?
C339 C332 H332 101.6 . . ?
C1AA C332 C302 124.0(13) . . ?
C1AA C332 H332 101.4 . . ?
C1AA C332 C339 117.5(10) . . ?
C312 C334 H33D 109.5 . . ?
C312 C334 H33E 109.5 . . ?
C312 C334 H33F 109.4 . . ?
H33D C334 H33E 109.5 . . ?
H33D C334 H33F 109.5 . . ?
H33E C334 H33F 109.5 . . ?
C286 C335 H33G 109.5 . . ?
C286 C335 H33H 109.5 . . ?
C286 C335 H33I 109.5 . . ?
H33G C335 H33H 109.5 . . ?
H33G C335 H33I 109.5 . . ?
H33H C335 H33I 109.5 . . ?
C306 C337 H33J 109.4 . . ?
C306 C337 H33K 109.5 . . ?
C306 C337 H33L 109.5 . . ?
H33J C337 H33K 109.5 . . ?
H33J C337 H33L 109.5 . . ?
H33K C337 H33L 109.5 . . ?
C320 C338 H33M 109.5 . . ?
C320 C338 H33N 109.5 . . ?
C320 C338 H33O 109.4 . . ?
H33M C338 H33N 109.5 . . ?
H33M C338 H33O 109.5 . . ?
H33N C338 H33O 109.5 . . ?
C332 C339 H33P 109.5 . . ?
C332 C339 H33Q 109.4 . . ?
C332 C339 H33R 109.5 . . ?
H33P C339 H33Q 109.5 . . ?
H33P C339 H33R 109.5 . . ?
H33Q C339 H33R 109.5 . . ?
C186 C1 C296 119.4(8) . . ?
C186 C1 C299 116.3(9) . . ?
C296 C1 C299 124.2(10) . . ?
C273 C15 H15A 109.5 . . ?
C273 C15 H15B 109.5 . . ?
C273 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O260 C20 H20C 109.8 . . ?
O260 C20 H20D 109.8 . . ?
O260 C20 C12 109.4(9) . . ?
H20C C20 H20D 108.2 . . ?
C12 C20 H20C 109.8 . . ?
C12 C20 H20D 109.8 . . ?
C318 C24 H24 115.9 . . ?
C318 C24 C3AA 102.5(9) . . ?
C3AA C24 H24 115.9 . . ?
C21 C24 C318 100.4(12) . . ?
C21 C24 H24 115.9 . . ?
C21 C24 C3AA 104.1(16) . . ?
C307 C44 H44A 109.4 . . ?
C307 C44 H44B 109.5 . . ?
C307 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O309 C47 H47A 109.9 . . ?
O309 C47 H47B 109.8 . . ?
O309 C47 C2AA 109.2(11) . . ?
H47A C47 H47B 108.3 . . ?
C2AA C47 H47A 109.9 . . ?
C2AA C47 H47B 109.8 . . ?
C330 C6 H6A 109.5 . . ?
C330 C6 H6B 109.5 . . ?
C330 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C320 C8 H8A 109.5 . . ?
C320 C8 H8B 109.5 . . ?
C320 C8 H8C 109.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C20 C12 H12 109.2 . . ?
C20 C12 C35 105.4(12) . . ?
C4AA C12 C20 111.2(15) . . ?
C4AA C12 H12 109.2 . . ?
C4AA C12 C35 112.6(17) . . ?
C35 C12 H12 109.2 . . ?
C306 C30 H30H 109.5 . . ?
C306 C30 H30I 109.4 . . ?
C306 C30 H30J 109.5 . . ?
H30H C30 H30I 109.5 . . ?
H30H C30 H30J 109.5 . . ?
H30I C30 H30J 109.5 . . ?
C286 C0AA H0AA 109.5 . . ?
C286 C0AA H0AB 109.4 . . ?
C286 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C328 C49 H49A 109.5 . . ?
C328 C49 H49B 109.4 . . ?
C328 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C24 C3AA H3AA 109.5 . . ?
C24 C3AA H3AB 109.5 . . ?
C24 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C332 C1AA H1AA 110.4 . . ?
C332 C1AA H1AB 110.1 . . ?
C332 C1AA H1AC 110.2 . . ?
H1AA C1AA H1AB 108.7 . . ?
H1AA C1AA H1AC 108.7 . . ?
H1AB C1AA H1AC 108.7 . . ?
C314 C50 H50A 109.5 . . ?
C314 C50 H50B 109.5 . . ?
C314 C50 H50C 109.4 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C328 C39 H39A 109.5 . . ?
C328 C39 H39B 109.4 . . ?
C328 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C12 C4AA H4AA 109.5 . . ?
C12 C4AA H4AB 109.5 . . ?
C12 C4AA H4AC 109.4 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C12 C35 H35A 109.5 . . ?
C12 C35 H35B 109.5 . . ?
C12 C35 H35C 109.5 . . ?
H35A C35 H35B 109.4 . . ?
H35A C35 H35C 109.4 . . ?
H35B C35 H35C 109.4 . . ?
C330 C2 H2A 121.0 . . ?
C330 C2 H2B 121.5 . . ?
C330 C2 H2C 121.0 . . ?
H2A C2 H2B 95.7 . . ?
H2A C2 H2C 95.8 . . ?
H2B C2 H2C 95.5 . . ?
C47 C2AA H2AA 110.9 . . ?
C47 C2AA C3 99.0(15) . . ?
C9 C2AA C47 117(2) . . ?
C9 C2AA H2AA 110.9 . . ?
C9 C2AA C3 107.0(19) . . ?
C3 C2AA H2AA 110.9 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.4 . . ?
C24 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2AA C9 H9A 110.3 . . ?
C2AA C9 H9B 110.4 . . ?
C2AA C9 H9C 110.3 . . ?
H9A C9 H9B 108.6 . . ?
H9A C9 H9C 108.6 . . ?
H9B C9 H9C 108.6 . . ?
C2AA C3 H3A 111.4 . . ?
C2AA C3 H3B 111.3 . . ?
C2AA C3 H3C 111.6 . . ?
H3A C3 H3B 107.5 . . ?
H3A C3 H3C 107.4 . . ?
H3B C3 H3C 107.5 . . ?
C157 C4 C298 98.9(11) . . ?
C157 C4 H4 108.9 . . ?
C235 C4 C157 121.5(12) . . ?
C235 C4 C298 108.8(13) . . ?
C235 C4 H4 108.9 . . ?
C298 C4 H4 108.9 . . ?
C157 C5 C298 101.7(10) . . ?
C157 C5 H5 106.9 . . ?
C235 C5 C157 124.6(11) . . ?
C235 C5 C298 108.8(13) . . ?
C235 C5 H5 106.9 . . ?
C298 C5 H5 106.9 . . ?
C2_1 C1_1 H1_1 115.2 . . ?
C2_1 C1_1 C6_1 129.6(14) . . ?
C6_1 C1_1 H1_1 115.2 . . ?
C1_1 C2_1 H2_1 126.9 . . ?
C3_1 C2_1 C1_1 106.2(14) . . ?
C3_1 C2_1 H2_1 126.9 . . ?
C2_1 C3_1 H3_1 115.7 . . ?
C2_1 C3_1 C4_1 128.6(17) . . ?
C4_1 C3_1 H3_1 115.7 . . ?
C3_1 C4_1 H4_1 119.3 . . ?
C3_1 C4_1 C5_1 121.3(15) . . ?
C5_1 C4_1 H4_1 119.4 . . ?
C4_1 C5_1 H5_1 124.7 . . ?
C6_1 C5_1 C4_1 110.6(13) . . ?
C6_1 C5_1 H5_1 124.7 . . ?
C225 C6_1 C1_1 120.3(12) . . ?
C225 C6_1 C5_1 117.3(13) . . ?
C5_1 C6_1 C1_1 121.5(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C039 1.375(7) . ?
F002 C118 1.343(7) . ?
F003 C024 1.350(6) . ?
F004 C073 1.334(7) . ?
F005 C137 1.337(7) . ?
F006 C055 1.359(6) . ?
F007 C141 1.361(7) . ?
F008 C070 1.349(7) . ?
F009 C211 1.365(7) . ?
F010 C112 1.365(7) . ?
O011 C136 1.229(6) . ?
F012 C240 1.351(8) . ?
O013 N075 1.355(6) . ?
O013 C187 1.461(7) . ?
F014 C233 1.360(8) . ?
O015 C259 1.234(8) . ?
N016 C097 1.382(7) . ?
N016 C123 1.313(7) . ?
O017 C131 1.327(8) . ?
O017 C204 1.456(6) . ?
O018 C149 1.205(7) . ?
F019 C179 1.344(8) . ?
O020 C146 1.224(7) . ?
O021 C154 1.357(8) . ?
O021 C241 1.439(7) . ?
O022 C158 1.230(7) . ?
O023 C176 1.232(7) . ?
C024 C050 1.424(8) . ?
C024 C068 1.360(8) . ?
O025 C189 1.365(7) . ?
O025 C264 1.471(8) . ?
O026 C278 1.236(8) . ?
N027 H027 0.8600 . ?
N027 C068 1.402(7) . ?
N027 C158 1.358(8) . ?
N028 H028 0.8600 . ?
N028 C099 1.344(8) . ?
N028 C113 1.414(8) . ?
N029 C069 1.393(7) . ?
N029 C205 1.332(7) . ?
N030 C090 1.349(7) . ?
N030 C134 1.343(7) . ?
N031 C093 1.392(8) . ?
N031 C219 1.310(8) . ?
O032 C188 1.353(8) . ?
O032 C254 1.413(7) . ?
O033 C195 1.232(8) . ?
N034 C089 1.380(8) . ?
N034 C224 1.306(8) . ?
N035 H035 0.8600 . ?
N035 C110 1.465(6) . ?
N035 C136 1.346(7) . ?
N036 H036 0.8600 . ?
N036 C057 1.327(8) . ?
N036 C128 1.351(7) . ?
O037 C225 1.450(7) . ?
O037 C259 1.348(8) . ?
N038 C069 1.358(8) . ?
N038 C129 1.350(7) . ?
C039 C093 1.375(9) . ?
C039 C106 1.384(8) . ?
N040 H040 0.8600 . ?
N040 C177 1.415(7) . ?
N040 C183 1.357(8) . ?
O041 C128 1.257(7) . ?
O042 C229 1.442(8) . ?
O042 C243 1.284(8) . ?
O043 C139 1.215(8) . ?
N044 C091 1.369(8) . ?
N044 C234 1.315(7) . ?
N045 C080 1.330(7) . ?
N045 C107 1.363(7) . ?
N046 C113 1.329(8) . ?
N046 C253 1.342(8) . ?
O047 C099 1.217(8) . ?
N048 H048 0.8600 . ?
N048 C237 1.421(9) . ?
N048 C276 1.379(8) . ?
O049 C209 1.372(8) . ?
O049 C267 1.413(8) . ?
C050 N053 1.347(7) . ?
C050 C056 1.414(8) . ?
N051 H051 0.8600 . ?
N051 C106 1.409(8) . ?
N051 C278 1.363(8) . ?
N052 C143 1.336(8) . ?
N052 C164 1.337(8) . ?
N053 C103 1.312(7) . ?
O054 C185 1.362(7) . ?
O054 C262 1.436(7) . ?
C055 C065 1.371(9) . ?
C055 C120 1.364(9) . ?
C056 C063 1.404(9) . ?
C056 C189 1.440(9) . ?
C057 C137 1.385(8) . ?
C057 C250 1.440(9) . ?
C058 H058 0.9300 . ?
C058 C147 1.325(8) . ?
C058 C167 1.258(8) . ?
N059 C151 1.320(7) . ?
N059 C181 1.345(8) . ?
N060 C065 1.357(8) . ?
N060 C101 1.296(7) . ?
N061 C111 1.315(8) . ?
N061 C132 1.373(8) . ?
O062 C125 1.345(8) . ?
O062 C220 1.441(8) . ?
C063 H063 0.9300 . ?
C063 C153 1.385(8) . ?
O064 C193 1.300(8) . ?
O064 C269 1.487(7) . ?
C065 C168 1.435(8) . ?
N066 H066 0.8600 . ?
N066 C195 1.339(8) . ?
N066 C207 1.413(8) . ?
C067 C093 1.428(9) . ?
C067 C209 1.369(9) . ?
C067 C290 1.420(9) . ?
C068 C153 1.393(8) . ?
C069 C155 1.417(8) . ?
C070 C090 1.378(8) . ?
C070 C097 1.399(8) . ?
N071 H071 0.8600 . ?
N071 C139 1.371(8) . ?
N071 C205 1.374(7) . ?
N072 C207 1.340(8) . ?
N072 C213 1.343(8) . ?
C073 C107 1.414(8) . ?
C073 C177 1.365(8) . ?
C074 H07A 0.9700 . ?
C074 H07B 0.9700 . ?
C074 C084 1.520(7) . ?
C074 C161 1.554(8) . ?
N075 C261 1.388(9) . ?
N075 C298 1.415(10) . ?
N076 H076 0.8600 . ?
N076 C133 1.365(8) . ?
N076 C146 1.341(8) . ?
O077 C243 1.240(7) . ?
N078 C173 1.357(8) . ?
N078 C212 1.319(8) . ?
N079 C252 1.341(8) . ?
N079 C291 1.328(8) . ?
C080 C149 1.475(9) . ?
C080 C236 1.395(8) . ?
C081 H081 0.9300 . ?
C081 C145 1.393(9) . ?
C081 C160 1.438(9) . ?
O082 C244 1.254(7) . ?
N083 H083 0.8600 . ?
N083 C176 1.367(8) . ?
N083 C213 1.404(8) . ?
C084 H08A 0.9700 . ?
C084 H08B 0.9700 . ?
C084 C110 1.509(8) . ?
O085 C201 1.350(8) . ?
O085 C295 1.444(8) . ?
N086 H086 0.8600 . ?
N086 C203 1.410(8) . ?
N086 C248 1.348(8) . ?
N087 H087 0.8600 . ?
N087 C120 1.400(8) . ?
N087 C303 1.349(9) . ?
N088 H088 0.8600 . ?
N088 C147 1.392(8) . ?
N088 C244 1.363(8) . ?
C089 C126 1.418(9) . ?
C089 C137 1.392(9) . ?
C090 C102 1.421(8) . ?
C091 C118 1.397(8) . ?
C091 C140 1.366(8) . ?
C092 C097 1.424(8) . ?
C092 C109 1.397(8) . ?
C092 C185 1.405(8) . ?
O094 C183 1.219(7) . ?
N095 H095 0.8600 . ?
N095 C149 1.358(8) . ?
N095 C160 1.395(9) . ?
C096 C125 1.442(10) . ?
C096 C145 1.374(9) . ?
C096 C173 1.425(9) . ?
C098 C118 1.373(8) . ?
C098 N119 1.426(8) . ?
C098 C218 1.389(9) . ?
C099 C181 1.532(9) . ?
N100 C238 1.365(8) . ?
N100 C239 1.321(8) . ?
C101 C122 1.418(8) . ?
C101 C183 1.490(9) . ?
C102 C109 1.378(8) . ?
C102 C131 1.467(8) . ?
C103 C216 1.375(8) . ?
C103 C248 1.512(10) . ?
O104 C248 1.220(8) . ?
O105 C257 1.381(8) . ?
O105 C316 1.426(8) . ?
C106 C152 1.432(9) . ?
C107 C192 1.404(8) . ?
O108 C261 1.201(8) . ?
C109 H109 0.9300 . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C170 1.406(9) . ?
C111 C278 1.477(10) . ?
C112 C160 1.378(9) . ?
C112 C173 1.391(9) . ?
C113 C174 1.386(9) . ?
C114 H11C 0.9700 . ?
C114 H11D 0.9700 . ?
C114 C142 1.492(8) . ?
C114 C161 1.531(7) . ?
N115 H115 0.8600 . ?
N115 C117 1.459(7) . ?
N115 C259 1.339(7) . ?
N116 H116 0.8600 . ?
N116 C167 1.439(8) . ?
N116 C270 1.351(9) . ?
C117 H11E 0.9700 . ?
C117 H11F 0.9700 . ?
C117 C142 1.521(7) . ?
N119 H119 0.8600 . ?
N119 C247 1.370(8) . ?
C120 C202 1.438(8) . ?
O121 C247 1.200(8) . ?
C122 H122 0.9300 . ?
C122 C188 1.393(9) . ?
C123 C130 1.413(8) . ?
C123 C158 1.486(8) . ?
N124 H124 0.8600 . ?
N124 C253 1.360(8) . ?
N124 C287 1.356(10) . ?
C125 C200 1.368(10) . ?
C126 C190 1.384(9) . ?
C126 C257 1.387(9) . ?
O127 C169 1.351(8) . ?
O127 C302 1.457(7) . ?
C128 C234 1.499(9) . ?
C129 C215 1.433(9) . ?
C129 C243 1.474(9) . ?
C130 H130 0.9300 . ?
C130 C185 1.382(8) . ?
C131 C166 1.353(9) . ?
C132 C211 1.375(9) . ?
C132 C258 1.429(9) . ?
C133 C141 1.387(10) . ?
C133 C159 1.440(9) . ?
C134 C146 1.505(9) . ?
C134 C166 1.395(9) . ?
C135 C163 1.422(9) . ?
C135 C187 1.516(8) . ?
C135 C282 1.389(9) . ?
C136 C235 1.512(8) . ?
N138 H138 0.8600 . ?
N138 C148 1.415(9) . ?
N138 C319 1.374(9) . ?
C139 C164 1.507(10) . ?
C140 C154 1.442(9) . ?
C140 C199 1.398(9) . ?
C141 C206 1.354(9) . ?
C142 H14A 0.9700 . ?
C142 H14B 0.9700 . ?
C143 C176 1.473(9) . ?
C143 C227 1.443(9) . ?
C144 H144 0.9300 . ?
C144 C213 1.354(9) . ?
C144 C222 1.363(9) . ?
C145 H145 0.9300 . ?
C147 C255 1.394(9) . ?
C148 C233 1.380(9) . ?
C148 C313 1.368(10) . ?
N150 H150 0.8600 . ?
N150 C171 1.406(9) . ?
N150 C310 1.353(9) . ?
C151 C198 1.359(9) . ?
C151 C244 1.484(9) . ?
C152 H152 0.9300 . ?
C152 C290 1.350(9) . ?
C153 H153 0.9300 . ?
C154 C208 1.320(8) . ?
C155 C172 1.408(8) . ?
C155 C193 1.407(8) . ?
C156 H156 0.9300 . ?
C156 C159 1.330(9) . ?
C156 C191 1.399(10) . ?
C157 H15D 0.9700 . ?
C157 H15E 0.9700 . ?
C157 H15F 0.9700 . ?
C157 H15G 0.9700 . ?
C157 C261 1.499(10) . ?
C157 C4 1.552(19) . ?
C157 C5 1.497(18) . ?
C159 H159 0.9300 . ?
C161 H16A 0.9700 . ?
C161 H16B 0.9700 . ?
N162 C186 1.425(9) . ?
N162 C274 1.323(9) . ?
C163 H163 0.9300 . ?
C163 C231 1.380(8) . ?
C164 C226 1.410(9) . ?
C165 H165 0.9300 . ?
C165 C224 1.379(9) . ?
C165 C257 1.392(9) . ?
C166 H166 0.9300 . ?
C167 C288 1.439(9) . ?
C168 C188 1.430(9) . ?
C168 C197 1.411(9) . ?
C169 C192 1.454(9) . ?
C169 C236 1.381(9) . ?
C170 H170 0.9300 . ?
C170 C201 1.355(10) . ?
C171 C211 1.330(9) . ?
C171 C280 1.445(9) . ?
C172 H172 0.9300 . ?
C172 C178 1.404(8) . ?
C174 H174 0.9300 . ?
C174 C292 1.381(9) . ?
C175 H175 0.9300 . ?
C175 C181 1.363(9) . ?
C175 C223 1.380(9) . ?
C177 C194 1.427(8) . ?
C178 H178 0.9300 . ?
C178 C205 1.379(9) . ?
C179 C203 1.380(9) . ?
C179 C252 1.404(9) . ?
O180 C276 1.228(9) . ?
C182 H182 0.9300 . ?
C182 C209 1.375(9) . ?
C182 C219 1.367(8) . ?
C184 H184 0.9300 . ?
C184 C207 1.388(9) . ?
C184 C222 1.437(9) . ?
C186 C233 1.369(9) . ?
C186 C1 1.391(10) . ?
C187 H18A 0.9700 . ?
C187 H18B 0.9700 . ?
C189 C216 1.353(9) . ?
C190 H190 0.9300 . ?
C190 C250 1.391(9) . ?
C191 C206 1.437(10) . ?
C191 C228 1.389(11) . ?
C192 C221 1.396(8) . ?
C193 C215 1.390(9) . ?
C194 H194 0.9300 . ?
C194 C221 1.363(8) . ?
C195 C224 1.516(9) . ?
N196 C206 1.391(9) . ?
N196 C242 1.307(9) . ?
C197 H197 0.9300 . ?
C197 C202 1.325(9) . ?
C198 H198 0.9300 . ?
C198 C223 1.379(9) . ?
C199 H199 0.9300 . ?
C199 C218 1.391(9) . ?
C200 H200 0.9300 . ?
C200 C212 1.422(9) . ?
C201 C258 1.423(10) . ?
C202 H202 0.9300 . ?
C203 C230 1.385(9) . ?
C204 H20A 0.9700 . ?
C204 H20B 0.9700 . ?
C204 C268 1.503(9) . ?
C208 H208 0.9300 . ?
C208 C234 1.426(9) . ?
O210 C265 1.360(9) . ?
O210 C304 1.490(9) . ?
C212 C276 1.503(10) . ?
O214 C310 1.234(9) . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
O217 C228 1.392(8) . ?
O217 C318 1.426(10) . ?
C218 H218 0.9300 . ?
C219 C247 1.533(9) . ?
C220 H22A 0.9700 . ?
C220 H22B 0.9700 . ?
C220 C293 1.484(10) . ?
C221 H221 0.9300 . ?
C222 H222 0.9300 . ?
C223 H223 0.9300 . ?
C225 H22F 0.9700 . ?
C225 H22G 0.9700 . ?
C225 C6_1 1.430(14) . ?
C226 H226 0.9300 . ?
C226 C251 1.386(9) . ?
C227 H227 0.9300 . ?
C227 C251 1.368(10) . ?
C228 C266 1.384(10) . ?
C229 H22C 0.9600 . ?
C229 H22D 0.9600 . ?
C229 H22E 0.9600 . ?
C230 H230 0.9300 . ?
C230 C289 1.362(9) . ?
C231 H231 0.9300 . ?
C231 C279 1.400(10) . ?
O232 C319 1.222(9) . ?
C235 H23A 0.9700 . ?
C235 H23B 0.9700 . ?
C235 H23C 0.9700 . ?
C235 H23D 0.9700 . ?
C235 C4 1.445(18) . ?
C235 C5 1.457(19) . ?
C236 H236 0.9300 . ?
C237 C240 1.398(9) . ?
C237 C256 1.361(9) . ?
C238 C240 1.385(9) . ?
C238 C272 1.402(9) . ?
C239 C263 1.379(9) . ?
C239 C270 1.549(10) . ?
C241 H24A 0.9700 . ?
C241 H24B 0.9700 . ?
C241 C286 1.535(11) . ?
C242 C266 1.415(10) . ?
C242 C319 1.485(11) . ?
C245 C252 1.410(10) . ?
C245 C289 1.434(10) . ?
C245 C300 1.410(10) . ?
C246 H246 0.9300 . ?
C246 C258 1.382(10) . ?
C246 C280 1.352(9) . ?
O249 C303 1.251(8) . ?
C250 H250 0.9300 . ?
C251 H251 0.9300 . ?
C253 C275 1.421(10) . ?
C254 H25A 0.9700 . ?
C254 H25B 0.9700 . ?
C254 C284 1.518(9) . ?
C255 H255 0.9300 . ?
C255 C294 1.364(10) . ?
C256 H256 0.9300 . ?
C256 C271 1.361(9) . ?
O260 C299 1.348(9) . ?
O260 C20 1.396(10) . ?
C262 H26A 0.9700 . ?
C262 H26B 0.9700 . ?
C262 C307 1.509(9) . ?
C263 H263 0.9300 . ?
C263 C265 1.335(9) . ?
C264 H26C 0.9700 . ?
C264 H26D 0.9700 . ?
C264 C320 1.536(12) . ?
C265 C272 1.424(10) . ?
C266 H266 0.9300 . ?
C267 H26E 0.9700 . ?
C267 H26F 0.9700 . ?
C267 C312 1.534(10) . ?
C268 H268 0.9800 . ?
C268 C297 1.488(9) . ?
C268 C311 1.554(8) . ?
C269 H26G 0.9700 . ?
C269 H26H 0.9700 . ?
C269 C328 1.527(12) . ?
C270 O283 1.215(8) . ?
C271 H271 0.9300 . ?
C271 C272 1.430(10) . ?
C273 C287 1.507(11) . ?
C273 C326 1.495(10) . ?
C273 C329 1.508(10) . ?
C273 C15 1.502(10) . ?
C274 C301 1.429(10) . ?
C274 C303 1.491(10) . ?
C275 H275 0.9300 . ?
C275 C292 1.387(10) . ?
O277 C298 1.195(9) . ?
C279 H279 0.9300 . ?
C279 C315 1.389(11) . ?
C280 H280 0.9300 . ?
C281 H281 0.9300 . ?
C281 C291 1.393(10) . ?
C281 C300 1.378(11) . ?
C282 H282 0.9300 . ?
C282 C315 1.368(9) . ?
C284 H284 0.9800 . ?
C284 C305 1.550(10) . ?
C284 C322 1.520(12) . ?
O285 C287 1.271(9) . ?
C286 H286 0.9800 . ?
C286 C335 1.392(12) . ?
C286 C0AA 1.553(19) . ?
C288 H288 0.9300 . ?
C288 C294 1.366(10) . ?
C289 H289 0.9300 . ?
C290 H290 0.9300 . ?
C291 C310 1.531(10) . ?
C292 H292 0.9300 . ?
C293 H293 0.9800 . ?
C293 C323 1.515(12) . ?
C293 C331 1.520(12) . ?
C294 H294 0.9300 . ?
C295 H29A 0.9700 . ?
C295 H29B 0.9700 . ?
C295 C306 1.731(14) . ?
C296 H296 0.9300 . ?
C296 C313 1.378(10) . ?
C296 C1 1.401(10) . ?
C297 H29C 0.9600 . ?
C297 H29D 0.9600 . ?
C297 H29E 0.9600 . ?
C298 C4 1.617(18) . ?
C298 C5 1.607(17) . ?
C299 C301 1.341(10) . ?
C299 C1 1.454(10) . ?
C300 O309 1.331(9) . ?
C301 H301 0.9300 . ?
C302 H30A 0.9700 . ?
C302 H30B 0.9700 . ?
C302 C332 1.446(11) . ?
C304 H30C 0.9700 . ?
C304 H30D 0.9700 . ?
C304 C330 1.540(2) . ?
C305 H30E 0.9600 . ?
C305 H30F 0.9600 . ?
C305 H30G 0.9600 . ?
C306 H306 0.9800 . ?
C306 C337 1.605(14) . ?
C306 C30 1.540(2) . ?
C307 H307 0.9800 . ?
C307 C325 1.478(11) . ?
C307 C44 1.579(11) . ?
O309 C47 1.526(13) . ?
C311 H31A 0.9600 . ?
C311 H31B 0.9600 . ?
C311 H31C 0.9600 . ?
C312 H312 0.9800 . ?
C312 C317 1.499(11) . ?
C312 C334 1.547(11) . ?
C313 H313 0.9300 . ?
C314 H314 0.9800 . ?
C314 C316 1.513(11) . ?
C314 C324 1.475(14) . ?
C314 C50 1.638(15) . ?
C315 H315 0.9300 . ?
C316 H31D 0.9700 . ?
C316 H31E 0.9700 . ?
C317 H31F 0.9600 . ?
C317 H31G 0.9600 . ?
C317 H31H 0.9600 . ?
C318 H31I 0.9700 . ?
C318 H31J 0.9700 . ?
C318 C24 1.559(12) . ?
C320 H320 0.9800 . ?
C320 C338 1.432(13) . ?
C320 C8 1.516(14) . ?
C322 H32A 0.9600 . ?
C322 H32B 0.9600 . ?
C322 H32C 0.9600 . ?
C323 H32D 0.9600 . ?
C323 H32E 0.9600 . ?
C323 H32F 0.9600 . ?
C324 H32G 0.9600 . ?
C324 H32H 0.9600 . ?
C324 H32I 0.9600 . ?
C325 H32J 0.9600 . ?
C325 H32K 0.9600 . ?
C325 H32L 0.9600 . ?
C326 H32M 0.9600 . ?
C326 H32N 0.9600 . ?
C326 H32O 0.9600 . ?
C328 H328 0.9800 . ?
C328 C49 1.564(12) . ?
C328 C39 1.530(16) . ?
C329 H32P 0.9600 . ?
C329 H32Q 0.9600 . ?
C329 H32R 0.9600 . ?
C330 H330 0.9800 . ?
C330 C6 1.542(2) . ?
C330 C2 1.541(2) . ?
C331 H33A 0.9600 . ?
C331 H33B 0.9600 . ?
C331 H33C 0.9600 . ?
C332 H332 0.9800 . ?
C332 C339 1.586(13) . ?
C332 C1AA 1.248(16) . ?
C334 H33D 0.9600 . ?
C334 H33E 0.9600 . ?
C334 H33F 0.9600 . ?
C335 H33G 0.9600 . ?
C335 H33H 0.9600 . ?
C335 H33I 0.9600 . ?
C337 H33J 0.9600 . ?
C337 H33K 0.9600 . ?
C337 H33L 0.9600 . ?
C338 H33M 0.9600 . ?
C338 H33N 0.9600 . ?
C338 H33O 0.9600 . ?
C339 H33P 0.9600 . ?
C339 H33Q 0.9600 . ?
C339 H33R 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C12 1.484(16) . ?
C24 H24 0.9800 . ?
C24 C3AA 1.590(13) . ?
C24 C21 1.472(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C2AA 1.581(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C4AA 1.42(2) . ?
C12 C35 1.559(19) . ?
C30 H30H 0.9600 . ?
C30 H30I 0.9600 . ?
C30 H30J 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C1AA H1AA 0.9660 . ?
C1AA H1AB 0.9658 . ?
C1AA H1AC 0.9659 . ?
C50 H50A 0.9602 . ?
C50 H50B 0.9602 . ?
C50 H50C 0.9602 . ?
C39 H39A 0.9601 . ?
C39 H39B 0.9601 . ?
C39 H39C 0.9601 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C35 H35A 0.9604 . ?
C35 H35B 0.9604 . ?
C35 H35C 0.9604 . ?
C2 H2A 1.0790 . ?
C2 H2B 1.0831 . ?
C2 H2C 1.0788 . ?
C2AA H2AA 0.9800 . ?
C2AA C9 1.555(19) . ?
C2AA C3 1.605(17) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C9 H9A 0.9691 . ?
C9 H9B 0.9693 . ?
C9 H9C 0.9692 . ?
C3 H3A 0.9810 . ?
C3 H3B 0.9808 . ?
C3 H3C 0.9814 . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C1_1 H1_1 0.9300 . ?
C1_1 C2_1 1.444(12) . ?
C1_1 C6_1 1.473(12) . ?
C2_1 H2_1 0.9300 . ?
C2_1 C3_1 1.430(13) . ?
C3_1 H3_1 0.9300 . ?
C3_1 C4_1 1.468(14) . ?
C4_1 H4_1 0.9300 . ?
C4_1 C5_1 1.496(14) . ?
C5_1 H5_1 0.9300 . ?
C5_1 C6_1 1.443(13) . ?
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
F001 C039 C093 N031 0.8(8) . . . . ?
F001 C039 C093 C067 179.9(4) . . . . ?
F001 C039 C106 N051 -1.7(7) . . . . ?
F001 C039 C106 C152 179.9(4) . . . . ?
F003 C024 C050 N053 -0.8(7) . . . . ?
F003 C024 C050 C056 179.5(4) . . . . ?
F003 C024 C068 N027 -0.3(7) . . . . ?
F003 C024 C068 C153 179.7(5) . . . . ?
F004 C073 C107 N045 0.3(7) . . . . ?
F004 C073 C107 C192 -177.9(5) . . . . ?
F004 C073 C177 N040 0.7(8) . . . . ?
F004 C073 C177 C194 -178.7(5) . . . . ?
F006 C055 C065 N060 -1.0(8) . . . . ?
F006 C055 C065 C168 179.6(5) . . . . ?
F006 C055 C120 N087 -0.3(8) . . . . ?
F006 C055 C120 C202 -178.4(5) . . . . ?
F007 C141 C206 C191 -179.9(5) . . . . ?
F007 C141 C206 N196 1.3(8) . . . . ?
F008 C070 C090 N030 -6.9(7) . . . . ?
F008 C070 C090 C102 177.5(4) . . . . ?
F008 C070 C097 N016 5.2(7) . . . . ?
F008 C070 C097 C092 -176.1(4) . . . . ?
F010 C112 C160 C081 -179.2(4) . . . . ?
F010 C112 C160 N095 -1.3(8) . . . . ?
F010 C112 C173 N078 -0.8(8) . . . . ?
F010 C112 C173 C096 178.2(4) . . . . ?
O011 C136 C235 C4 2.8(13) . . . . ?
O011 C136 C235 C5 -38.6(12) . . . . ?
O013 N075 C261 O108 -6.5(10) . . . . ?
O013 N075 C261 C157 175.5(5) . . . . ?
O013 N075 C298 O277 2.6(13) . . . . ?
O013 N075 C298 C4 167.8(8) . . . . ?
O013 N075 C298 C5 -157.6(8) . . . . ?
N016 C123 C130 C185 -1.7(8) . . . . ?
N016 C123 C158 O022 179.0(5) . . . . ?
N016 C123 C158 N027 -1.7(7) . . . . ?
O017 C131 C166 C134 177.5(5) . . . . ?
O017 C204 C268 C297 58.6(7) . . . . ?
O017 C204 C268 C311 -177.3(5) . . . . ?
F019 C179 C203 N086 0.1(8) . . . . ?
F019 C179 C203 C230 179.5(5) . . . . ?
F019 C179 C252 N079 -0.7(8) . . . . ?
F019 C179 C252 C245 -179.3(5) . . . . ?
O021 C154 C208 C234 178.3(5) . . . . ?
O021 C241 C286 C335 -175.5(10) . . . . ?
O021 C241 C286 C0AA 70.5(9) . . . . ?
C024 C050 N053 C103 178.0(5) . . . . ?
C024 C050 C056 C063 -0.6(8) . . . . ?
C024 C050 C056 C189 179.7(5) . . . . ?
C024 C068 C153 C063 2.3(8) . . . . ?
O025 C189 C216 C103 179.8(6) . . . . ?
O025 C264 C320 C338 57.9(11) . . . . ?
O025 C264 C320 C8 -62.3(11) . . . . ?
N027 C068 C153 C063 -177.7(5) . . . . ?
N028 C099 C181 N059 11.9(7) . . . . ?
N028 C099 C181 C175 -169.7(5) . . . . ?
N028 C113 C174 C292 -178.9(5) . . . . ?
N029 C069 C155 C172 -3.0(8) . . . . ?
N029 C069 C155 C193 178.2(5) . . . . ?
N030 C090 C102 C109 -177.6(5) . . . . ?
N030 C090 C102 C131 4.3(8) . . . . ?
N030 C134 C146 O020 172.9(5) . . . . ?
N030 C134 C146 N076 -10.3(6) . . . . ?
N030 C134 C166 C131 2.0(8) . . . . ?
N031 C219 C247 N119 1.8(7) . . . . ?
N031 C219 C247 O121 -179.4(6) . . . . ?
O032 C254 C284 C305 -176.1(7) . . . . ?
O032 C254 C284 C322 61.7(8) . . . . ?
O033 C195 C224 N034 177.0(6) . . . . ?
O033 C195 C224 C165 -4.8(8) . . . . ?
N034 C089 C126 C190 179.9(5) . . . . ?
N034 C089 C126 C257 0.5(8) . . . . ?
N034 C089 C137 F005 0.6(8) . . . . ?
N034 C089 C137 C057 -179.9(5) . . . . ?
N035 C136 C235 C4 -179.3(10) . . . . ?
N035 C136 C235 C5 139.3(10) . . . . ?
N036 C057 C137 F005 0.9(7) . . . . ?
N036 C057 C137 C089 -178.6(5) . . . . ?
N036 C057 C250 C190 180.0(6) . . . . ?
N036 C128 C234 N044 -4.6(7) . . . . ?
N036 C128 C234 C208 173.4(5) . . . . ?
O037 C225 C6_1 C1_1 107.7(9) . . . . ?
O037 C225 C6_1 C5_1 -61.8(13) . . . . ?
N038 C069 C155 C172 179.7(5) . . . . ?
N038 C069 C155 C193 0.9(8) . . . . ?
N038 C129 C215 C193 0.5(8) . . . . ?
N038 C129 C243 O042 -7.3(7) . . . . ?
N038 C129 C243 O077 173.8(5) . . . . ?
C039 C106 C152 C290 -0.3(8) . . . . ?
N040 C177 C194 C221 176.2(5) . . . . ?
O041 C128 C234 N044 174.8(5) . . . . ?
O041 C128 C234 C208 -7.2(8) . . . . ?
O043 C139 C164 N052 175.7(6) . . . . ?
O043 C139 C164 C226 -3.1(9) . . . . ?
N044 C091 C118 F002 0.6(7) . . . . ?
N044 C091 C118 C098 -179.4(5) . . . . ?
N044 C091 C140 C154 0.1(8) . . . . ?
N044 C091 C140 C199 179.0(5) . . . . ?
N045 C080 C149 O018 171.0(5) . . . . ?
N045 C080 C149 N095 -11.6(7) . . . . ?
N045 C080 C236 C169 -3.2(9) . . . . ?
N045 C107 C192 C169 -0.4(8) . . . . ?
N045 C107 C192 C221 179.6(5) . . . . ?
N046 C113 C174 C292 4.6(9) . . . . ?
N046 C253 C275 C292 2.0(10) . . . . ?
O047 C099 C181 N059 -165.9(5) . . . . ?
O047 C099 C181 C175 12.5(8) . . . . ?
N048 C237 C240 F012 0.4(8) . . . . ?
N048 C237 C240 C238 176.9(5) . . . . ?
N048 C237 C256 C271 -179.1(6) . . . . ?
O049 C267 C312 C317 -63.1(9) . . . . ?
O049 C267 C312 C334 173.6(7) . . . . ?
C050 C024 C068 N027 176.2(5) . . . . ?
C050 C024 C068 C153 -3.9(8) . . . . ?
C050 N053 C103 C216 3.7(8) . . . . ?
C050 N053 C103 C248 -177.8(5) . . . . ?
C050 C056 C063 C153 -0.7(8) . . . . ?
C050 C056 C189 O025 -178.7(5) . . . . ?
C050 C056 C189 C216 1.3(8) . . . . ?
N051 C106 C152 C290 -178.6(5) . . . . ?
N052 C143 C176 O023 -178.8(5) . . . . ?
N052 C143 C176 N083 -2.3(7) . . . . ?
N052 C143 C227 C251 0.3(8) . . . . ?
N052 C164 C226 C251 0.9(9) . . . . ?
N053 C050 C056 C063 179.7(5) . . . . ?
N053 C050 C056 C189 0.0(8) . . . . ?
N053 C103 C216 C189 -2.3(9) . . . . ?
N053 C103 C248 N086 -1.9(7) . . . . ?
N053 C103 C248 O104 179.9(6) . . . . ?
O054 C262 C307 C325 -56.5(8) . . . . ?
O054 C262 C307 C44 179.4(6) . . . . ?
C055 C065 C168 C188 179.9(5) . . . . ?
C055 C065 C168 C197 1.3(8) . . . . ?
C055 C120 C202 C197 -3.4(9) . . . . ?
C056 C050 N053 C103 -2.4(8) . . . . ?
C056 C063 C153 C068 -0.2(8) . . . . ?
C056 C189 C216 C103 -0.3(9) . . . . ?
C057 N036 C128 O041 1.6(9) . . . . ?
C057 N036 C128 C234 -179.0(5) . . . . ?
C058 C147 C255 C294 -3.3(10) . . . . ?
C058 C167 C288 C294 0.6(10) . . . . ?
N059 C151 C198 C223 -0.4(9) . . . . ?
N059 C151 C244 O082 165.7(5) . . . . ?
N059 C151 C244 N088 -13.6(8) . . . . ?
N060 C065 C168 C188 0.5(8) . . . . ?
N060 C065 C168 C197 -178.1(5) . . . . ?
N060 C101 C122 C188 0.5(8) . . . . ?
N060 C101 C183 N040 -4.5(7) . . . . ?
N060 C101 C183 O094 176.0(5) . . . . ?
N061 C111 C170 C201 2.9(9) . . . . ?
N061 C111 C278 O026 171.2(5) . . . . ?
N061 C111 C278 N051 -11.8(7) . . . . ?
N061 C132 C211 F009 0.4(8) . . . . ?
N061 C132 C211 C171 179.9(6) . . . . ?
N061 C132 C258 C201 2.2(8) . . . . ?
N061 C132 C258 C246 -178.8(5) . . . . ?
O062 C125 C200 C212 -178.4(5) . . . . ?
O062 C220 C293 C323 176.9(6) . . . . ?
O062 C220 C293 C331 -60.7(8) . . . . ?
C063 C056 C189 O025 1.6(8) . . . . ?
C063 C056 C189 C216 -178.3(6) . . . . ?
O064 C193 C215 C129 177.6(5) . . . . ?
O064 C269 C328 C49 -171.8(8) . . . . ?
O064 C269 C328 C39 66.0(11) . . . . ?
C065 C055 C120 N087 -178.0(5) . . . . ?
C065 C055 C120 C202 3.9(9) . . . . ?
C065 N060 C101 C122 1.0(8) . . . . ?
C065 N060 C101 C183 177.8(5) . . . . ?
C065 C168 C188 O032 -178.9(5) . . . . ?
C065 C168 C188 C122 1.0(8) . . . . ?
C065 C168 C197 C202 -1.2(9) . . . . ?
N066 C195 C224 N034 -1.7(7) . . . . ?
N066 C195 C224 C165 176.5(5) . . . . ?
C068 C024 C050 N053 -177.4(5) . . . . ?
C068 C024 C050 C056 3.0(8) . . . . ?
C068 N027 C158 O022 -4.7(9) . . . . ?
C068 N027 C158 C123 176.0(5) . . . . ?
C069 N029 C205 N071 -177.9(4) . . . . ?
C069 N029 C205 C178 0.4(8) . . . . ?
C069 N038 C129 C215 -1.1(7) . . . . ?
C069 N038 C129 C243 178.0(5) . . . . ?
C069 C155 C172 C178 1.1(8) . . . . ?
C069 C155 C193 O064 -178.5(5) . . . . ?
C069 C155 C193 C215 -1.4(8) . . . . ?
C070 C090 C102 C109 -2.3(8) . . . . ?
C070 C090 C102 C131 179.6(5) . . . . ?
N071 C139 C164 N052 -4.5(8) . . . . ?
N071 C139 C164 C226 176.8(5) . . . . ?
C073 C107 C192 C169 177.7(5) . . . . ?
C073 C107 C192 C221 -2.3(8) . . . . ?
C073 C177 C194 C221 -4.4(8) . . . . ?
C074 C084 C110 N035 -171.9(5) . . . . ?
N075 O013 C187 C135 170.7(7) . . . . ?
N075 C298 C4 C157 25.2(12) . . . . ?
N075 C298 C4 C235 152.9(10) . . . . ?
N075 C298 C5 C157 -27.8(13) . . . . ?
N075 C298 C5 C235 -160.9(10) . . . . ?
N076 C133 C141 F007 -2.4(8) . . . . ?
N076 C133 C141 C206 179.2(5) . . . . ?
N076 C133 C159 C156 -177.5(6) . . . . ?
N078 C212 C276 N048 2.1(8) . . . . ?
N078 C212 C276 O180 180.0(6) . . . . ?
N079 C291 C310 N150 1.5(8) . . . . ?
N079 C291 C310 O214 -179.0(6) . . . . ?
C080 N045 C107 C073 -179.0(5) . . . . ?
C080 N045 C107 C192 -0.9(8) . . . . ?
C084 C074 C161 C114 -165.0(5) . . . . ?
O085 C201 C258 C132 174.9(5) . . . . ?
O085 C201 C258 C246 -4.0(9) . . . . ?
O085 C295 C306 C337 75.2(8) . . . . ?
O085 C295 C306 C30 -171.0(10) . . . . ?
N086 C203 C230 C289 -179.5(6) . . . . ?
N087 C120 C202 C197 178.5(6) . . . . ?
N088 C147 C255 C294 178.4(6) . . . . ?
C089 N034 C224 C165 0.7(9) . . . . ?
C089 N034 C224 C195 178.7(5) . . . . ?
C089 C126 C190 C250 -1.2(9) . . . . ?
C089 C126 C257 O105 178.6(5) . . . . ?
C089 C126 C257 C165 -0.1(9) . . . . ?
C090 N030 C134 C146 -178.5(4) . . . . ?
C090 N030 C134 C166 1.4(7) . . . . ?
C090 C070 C097 N016 -179.1(5) . . . . ?
C090 C070 C097 C092 -0.4(8) . . . . ?
C090 C102 C109 C092 1.5(8) . . . . ?
C090 C102 C131 O017 179.5(5) . . . . ?
C090 C102 C131 C166 -0.6(7) . . . . ?
C091 N044 C234 C128 179.6(5) . . . . ?
C091 N044 C234 C208 1.6(8) . . . . ?
C091 C140 C154 O021 -178.1(5) . . . . ?
C091 C140 C154 C208 0.7(8) . . . . ?
C091 C140 C199 C218 0.8(9) . . . . ?
C093 N031 C219 C182 1.2(9) . . . . ?
C093 N031 C219 C247 -179.2(5) . . . . ?
C093 C039 C106 N051 178.2(5) . . . . ?
C093 C039 C106 C152 -0.2(8) . . . . ?
C093 C067 C209 O049 177.0(5) . . . . ?
C093 C067 C209 C182 -3.0(8) . . . . ?
C093 C067 C290 C152 -1.3(9) . . . . ?
C096 C125 C200 C212 1.7(8) . . . . ?
C097 N016 C123 C130 1.1(8) . . . . ?
C097 N016 C123 C158 -178.2(4) . . . . ?
C097 C070 C090 N030 177.4(5) . . . . ?
C097 C070 C090 C102 1.8(8) . . . . ?
C097 C092 C109 C102 0.0(8) . . . . ?
C097 C092 C185 O054 -177.2(4) . . . . ?
C097 C092 C185 C130 2.5(8) . . . . ?
C098 N119 C247 O121 1.7(10) . . . . ?
C098 N119 C247 C219 -179.6(5) . . . . ?
C099 N028 C113 N046 159.0(5) . . . . ?
C099 N028 C113 C174 -17.8(8) . . . . ?
N100 C238 C240 F012 -2.0(9) . . . . ?
N100 C238 C240 C237 -178.4(5) . . . . ?
N100 C238 C272 C265 -0.9(9) . . . . ?
N100 C238 C272 C271 -178.6(5) . . . . ?
N100 C239 C263 C265 0.7(11) . . . . ?
N100 C239 C270 N116 -6.8(8) . . . . ?
N100 C239 C270 O283 174.4(6) . . . . ?
C101 N060 C065 C055 179.2(5) . . . . ?
C101 N060 C065 C168 -1.5(8) . . . . ?
C101 C122 C188 O032 178.4(5) . . . . ?
C101 C122 C188 C168 -1.4(8) . . . . ?
C102 C131 C166 C134 -2.3(8) . . . . ?
C106 C039 C093 N031 -179.1(5) . . . . ?
C106 C039 C093 C067 0.0(9) . . . . ?
C106 N051 C278 O026 -2.7(9) . . . . ?
C106 N051 C278 C111 -179.7(5) . . . . ?
C106 C152 C290 C067 1.1(9) . . . . ?
C107 N045 C080 C149 -179.1(5) . . . . ?
C107 N045 C080 C236 2.8(8) . . . . ?
C107 C073 C177 N040 -177.8(5) . . . . ?
C107 C073 C177 C194 2.8(9) . . . . ?
C107 C192 C221 C194 0.6(9) . . . . ?
C109 C092 C097 N016 178.1(5) . . . . ?
C109 C092 C097 C070 -0.6(8) . . . . ?
C109 C092 C185 O054 1.4(8) . . . . ?
C109 C092 C185 C130 -178.9(5) . . . . ?
C109 C102 C131 O017 1.6(8) . . . . ?
C109 C102 C131 C166 -178.6(5) . . . . ?
C110 N035 C136 O011 2.8(10) . . . . ?
C110 N035 C136 C235 -175.0(6) . . . . ?
C111 N061 C132 C211 177.0(5) . . . . ?
C111 N061 C132 C258 -2.2(8) . . . . ?
C111 C170 C201 O085 -176.9(5) . . . . ?
C111 C170 C201 C258 -2.7(9) . . . . ?
C113 N028 C099 O047 3.4(10) . . . . ?
C113 N028 C099 C181 -174.3(5) . . . . ?
C113 N046 C253 N124 -180.0(5) . . . . ?
C113 N046 C253 C275 0.2(9) . . . . ?
C113 C174 C292 C275 -2.2(9) . . . . ?
N115 C117 C142 C114 -179.8(4) . . . . ?
N116 C167 C288 C294 178.3(6) . . . . ?
C117 N115 C259 O015 10.5(8) . . . . ?
C117 N115 C259 O037 -169.7(5) . . . . ?
C118 C091 C140 C154 -179.6(5) . . . . ?
C118 C091 C140 C199 -0.7(8) . . . . ?
C118 C098 N119 C247 -179.6(5) . . . . ?
C118 C098 C218 C199 -0.1(9) . . . . ?
N119 C098 C118 F002 -1.1(8) . . . . ?
N119 C098 C118 C091 178.9(5) . . . . ?
N119 C098 C218 C199 -178.8(5) . . . . ?
C120 C055 C065 N060 176.6(5) . . . . ?
C120 C055 C065 C168 -2.8(8) . . . . ?
C120 N087 C303 O249 3.0(11) . . . . ?
C120 N087 C303 C274 -176.8(6) . . . . ?
C122 C101 C183 N040 172.5(5) . . . . ?
C122 C101 C183 O094 -7.0(8) . . . . ?
C123 N016 C097 C070 -179.9(5) . . . . ?
C123 N016 C097 C092 1.5(7) . . . . ?
C123 C130 C185 O054 179.4(5) . . . . ?
C123 C130 C185 C092 -0.3(8) . . . . ?
N124 C253 C275 C292 -177.8(6) . . . . ?
C125 O062 C220 C293 169.2(5) . . . . ?
C125 C096 C145 C081 179.1(5) . . . . ?
C125 C096 C173 N078 0.9(8) . . . . ?
C125 C096 C173 C112 -178.0(5) . . . . ?
C125 C200 C212 N078 1.8(9) . . . . ?
C125 C200 C212 C276 178.5(5) . . . . ?
C126 C089 C137 F005 178.1(5) . . . . ?
C126 C089 C137 C057 -2.4(9) . . . . ?
C126 C190 C250 C057 -0.3(9) . . . . ?
O127 C169 C192 C107 -177.4(5) . . . . ?
O127 C169 C192 C221 2.6(8) . . . . ?
O127 C169 C236 C080 178.6(5) . . . . ?
O127 C302 C332 C339 -172.1(8) . . . . ?
O127 C302 C332 C1AA 46.3(18) . . . . ?
C128 N036 C057 C137 174.8(5) . . . . ?
C128 N036 C057 C250 -4.7(10) . . . . ?
C129 N038 C069 N029 -177.2(4) . . . . ?
C129 N038 C069 C155 0.3(8) . . . . ?
C130 C123 C158 O022 -0.3(8) . . . . ?
C130 C123 C158 N027 179.0(5) . . . . ?
C131 O017 C204 C268 -174.3(5) . . . . ?
C131 C102 C109 C092 179.4(5) . . . . ?
C132 N061 C111 C170 -0.3(8) . . . . ?
C132 N061 C111 C278 -176.7(5) . . . . ?
C133 N076 C146 O020 1.4(10) . . . . ?
C133 N076 C146 C134 -175.4(5) . . . . ?
C133 C141 C206 C191 -1.5(9) . . . . ?
C133 C141 C206 N196 179.6(5) . . . . ?
C134 N030 C090 C070 -180.0(5) . . . . ?
C134 N030 C090 C102 -4.7(7) . . . . ?
C135 C163 C231 C279 3.5(12) . . . . ?
C135 C282 C315 C279 3.1(15) . . . . ?
C136 N035 C110 C084 -158.0(5) . . . . ?
C136 C235 C4 C157 -43.3(18) . . . . ?
C136 C235 C4 C298 -156.8(8) . . . . ?
C136 C235 C5 C157 49.6(18) . . . . ?
C136 C235 C5 C298 169.3(8) . . . . ?
C137 C057 C250 C190 0.5(8) . . . . ?
C137 C089 C126 C190 2.5(8) . . . . ?
C137 C089 C126 C257 -176.9(5) . . . . ?
N138 C148 C233 F014 -2.0(9) . . . . ?
N138 C148 C233 C186 177.5(6) . . . . ?
N138 C148 C313 C296 -177.3(6) . . . . ?
C139 N071 C205 N029 176.8(5) . . . . ?
C139 N071 C205 C178 -1.4(8) . . . . ?
C139 C164 C226 C251 179.5(5) . . . . ?
C140 C091 C118 F002 -179.7(5) . . . . ?
C140 C091 C118 C098 0.3(8) . . . . ?
C140 C154 C208 C234 -0.4(9) . . . . ?
C140 C199 C218 C098 -0.4(9) . . . . ?
C141 C133 C159 C156 0.3(8) . . . . ?
C142 C114 C161 C074 178.4(5) . . . . ?
C143 N052 C164 C139 178.8(5) . . . . ?
C143 N052 C164 C226 -2.6(8) . . . . ?
C143 C227 C251 C226 -2.0(9) . . . . ?
C145 C081 C160 N095 -175.9(5) . . . . ?
C145 C081 C160 C112 1.9(8) . . . . ?
C145 C096 C125 O062 -0.8(8) . . . . ?
C145 C096 C125 C200 179.1(6) . . . . ?
C145 C096 C173 N078 179.1(5) . . . . ?
C145 C096 C173 C112 0.2(8) . . . . ?
C146 N076 C133 C141 168.6(5) . . . . ?
C146 N076 C133 C159 -13.7(10) . . . . ?
C146 C134 C166 C131 -178.1(5) . . . . ?
C147 C058 C167 N116 -177.2(5) . . . . ?
C147 C058 C167 C288 0.6(9) . . . . ?
C147 N088 C244 O082 0.1(9) . . . . ?
C147 N088 C244 C151 179.3(5) . . . . ?
C147 C255 C294 C288 4.5(11) . . . . ?
C148 N138 C319 O232 -0.2(10) . . . . ?
C148 N138 C319 C242 178.5(6) . . . . ?
C149 C080 C236 C169 178.7(5) . . . . ?
C149 N095 C160 C081 -14.6(9) . . . . ?
C149 N095 C160 C112 167.7(6) . . . . ?
N150 C171 C211 F009 0.9(8) . . . . ?
N150 C171 C211 C132 -178.7(5) . . . . ?
N150 C171 C280 C246 178.8(5) . . . . ?
C151 N059 C181 C099 176.6(5) . . . . ?
C151 N059 C181 C175 -1.7(8) . . . . ?
C151 C198 C223 C175 2.2(9) . . . . ?
C154 O021 C241 C286 177.6(7) . . . . ?
C154 C140 C199 C218 179.5(6) . . . . ?
C154 C208 C234 N044 -0.8(9) . . . . ?
C154 C208 C234 C128 -178.7(5) . . . . ?
C155 C172 C178 C205 1.4(8) . . . . ?
C155 C193 C215 C129 0.8(8) . . . . ?
C156 C191 C206 C141 0.3(8) . . . . ?
C156 C191 C206 N196 179.1(5) . . . . ?
C156 C191 C228 O217 0.1(10) . . . . ?
C156 C191 C228 C266 -179.5(6) . . . . ?
C158 N027 C068 C024 -179.2(5) . . . . ?
C158 N027 C068 C153 0.8(9) . . . . ?
C158 C123 C130 C185 177.6(5) . . . . ?
C159 C133 C141 F007 179.6(4) . . . . ?
C159 C133 C141 C206 1.3(9) . . . . ?
C159 C156 C191 C206 1.1(9) . . . . ?
C159 C156 C191 C228 179.4(6) . . . . ?
C160 C081 C145 C096 -2.1(9) . . . . ?
C160 N095 C149 O018 -1.7(10) . . . . ?
C160 N095 C149 C080 -179.2(5) . . . . ?
C160 C112 C173 N078 -179.2(5) . . . . ?
C160 C112 C173 C096 -0.2(9) . . . . ?
C161 C074 C084 C110 -176.8(5) . . . . ?
C161 C114 C142 C117 -163.8(5) . . . . ?
N162 C186 C233 F014 0.0(9) . . . . ?
N162 C186 C233 C148 -179.5(6) . . . . ?
N162 C186 C1 C296 180.0(6) . . . . ?
N162 C186 C1 C299 2.1(10) . . . . ?
N162 C274 C301 C299 2.0(11) . . . . ?
N162 C274 C303 N087 -2.8(8) . . . . ?
N162 C274 C303 O249 177.3(6) . . . . ?
C163 C135 C187 O013 129.4(7) . . . . ?
C163 C135 C282 C315 -1.1(13) . . . . ?
C163 C231 C279 C315 -1.6(13) . . . . ?
C164 N052 C143 C176 178.6(5) . . . . ?
C164 N052 C143 C227 2.0(8) . . . . ?
C164 C226 C251 C227 1.5(9) . . . . ?
C166 C134 C146 O020 -7.0(8) . . . . ?
C166 C134 C146 N076 169.8(5) . . . . ?
C167 C058 C147 N088 179.3(5) . . . . ?
C167 C058 C147 C255 0.8(9) . . . . ?
C167 N116 C270 C239 -178.6(5) . . . . ?
C167 N116 C270 O283 0.1(11) . . . . ?
C167 C288 C294 C255 -3.3(10) . . . . ?
C168 C197 C202 C120 2.2(10) . . . . ?
C169 O127 C302 C332 -173.4(7) . . . . ?
C169 C192 C221 C194 -179.3(6) . . . . ?
C170 C111 C278 O026 -5.3(8) . . . . ?
C170 C111 C278 N051 171.7(5) . . . . ?
C170 C201 C258 C132 0.4(9) . . . . ?
C170 C201 C258 C246 -178.6(6) . . . . ?
C171 N150 C310 O214 5.7(11) . . . . ?
C171 N150 C310 C291 -174.8(5) . . . . ?
C172 C155 C193 O064 2.8(8) . . . . ?
C172 C155 C193 C215 179.9(5) . . . . ?
C172 C178 C205 N029 -2.2(9) . . . . ?
C172 C178 C205 N071 175.9(5) . . . . ?
C173 N078 C212 C200 -3.7(9) . . . . ?
C173 N078 C212 C276 179.6(5) . . . . ?
C173 C096 C125 O062 177.2(4) . . . . ?
C173 C096 C125 C200 -2.8(8) . . . . ?
C173 C096 C145 C081 1.1(9) . . . . ?
C173 C112 C160 C081 -0.8(9) . . . . ?
C173 C112 C160 N095 177.0(5) . . . . ?
C176 N083 C213 N072 170.7(4) . . . . ?
C176 N083 C213 C144 -10.7(9) . . . . ?
C176 C143 C227 C251 -176.4(5) . . . . ?
C177 N040 C183 O094 8.8(9) . . . . ?
C177 N040 C183 C101 -170.7(5) . . . . ?
C177 C073 C107 N045 178.8(5) . . . . ?
C177 C073 C107 C192 0.5(8) . . . . ?
C177 C194 C221 C192 2.8(9) . . . . ?
C179 C203 C230 C289 1.1(9) . . . . ?
C181 N059 C151 C198 0.1(8) . . . . ?
C181 N059 C151 C244 179.4(5) . . . . ?
C181 C175 C223 C198 -3.7(8) . . . . ?
C182 C219 C247 N119 -178.6(5) . . . . ?
C182 C219 C247 O121 0.2(9) . . . . ?
C183 N040 C177 C073 177.0(5) . . . . ?
C183 N040 C177 C194 -3.6(9) . . . . ?
C183 C101 C122 C188 -176.3(5) . . . . ?
C185 O054 C262 C307 179.3(5) . . . . ?
C185 C092 C097 N016 -3.2(8) . . . . ?
C185 C092 C097 C070 178.1(5) . . . . ?
C185 C092 C109 C102 -178.6(5) . . . . ?
C186 N162 C274 C301 -2.1(9) . . . . ?
C186 N162 C274 C303 -178.9(5) . . . . ?
C187 O013 N075 C261 87.9(8) . . . . ?
C187 O013 N075 C298 -98.2(7) . . . . ?
C187 C135 C163 C231 174.6(8) . . . . ?
C187 C135 C282 C315 -177.8(9) . . . . ?
C188 O032 C254 C284 -169.5(6) . . . . ?
C188 C168 C197 C202 -179.7(6) . . . . ?
C189 O025 C264 C320 -176.9(7) . . . . ?
C189 C056 C063 C153 179.0(5) . . . . ?
C190 C126 C257 O105 -0.8(9) . . . . ?
C190 C126 C257 C165 -179.6(6) . . . . ?
C191 C156 C159 C133 -1.5(9) . . . . ?
C191 C228 C266 C242 0.0(10) . . . . ?
C192 C169 C236 C080 1.6(9) . . . . ?
C193 O064 C269 C328 -169.3(7) . . . . ?
C193 C155 C172 C178 179.8(5) . . . . ?
C195 N066 C207 N072 173.3(5) . . . . ?
C195 N066 C207 C184 -9.0(9) . . . . ?
N196 C242 C266 C228 1.9(10) . . . . ?
N196 C242 C319 N138 2.7(8) . . . . ?
N196 C242 C319 O232 -178.6(6) . . . . ?
C197 C168 C188 O032 -0.3(9) . . . . ?
C197 C168 C188 C122 179.5(6) . . . . ?
C198 C151 C244 O082 -15.0(8) . . . . ?
C198 C151 C244 N088 165.7(5) . . . . ?
C199 C140 C154 O021 3.1(8) . . . . ?
C199 C140 C154 C208 -178.1(6) . . . . ?
C200 C212 C276 N048 -174.9(5) . . . . ?
C200 C212 C276 O180 3.0(9) . . . . ?
C201 O085 C295 C306 160.4(7) . . . . ?
C203 N086 C248 C103 -178.0(5) . . . . ?
C203 N086 C248 O104 0.1(10) . . . . ?
C203 C179 C252 N079 178.1(5) . . . . ?
C203 C179 C252 C245 -0.5(9) . . . . ?
C203 C230 C289 C245 -3.2(10) . . . . ?
C204 O017 C131 C102 171.3(5) . . . . ?
C204 O017 C131 C166 -8.6(8) . . . . ?
C205 N029 C069 N038 179.9(5) . . . . ?
C205 N029 C069 C155 2.3(7) . . . . ?
C205 N071 C139 O043 1.3(10) . . . . ?
C205 N071 C139 C164 -178.5(5) . . . . ?
C206 C191 C228 O217 178.3(5) . . . . ?
C206 C191 C228 C266 -1.2(10) . . . . ?
C206 N196 C242 C266 -2.4(9) . . . . ?
C206 N196 C242 C319 179.9(5) . . . . ?
C207 N066 C195 O033 5.8(10) . . . . ?
C207 N066 C195 C224 -175.4(5) . . . . ?
C207 N072 C213 N083 176.9(5) . . . . ?
C207 N072 C213 C144 -1.6(8) . . . . ?
C207 C184 C222 C144 -0.6(8) . . . . ?
C209 O049 C267 C312 172.3(6) . . . . ?
C209 C067 C093 N031 1.2(8) . . . . ?
C209 C067 C093 C039 -177.9(5) . . . . ?
C209 C067 C290 C152 177.3(6) . . . . ?
C209 C182 C219 N031 -3.1(9) . . . . ?
C209 C182 C219 C247 177.4(5) . . . . ?
O210 C265 C272 C238 180.0(6) . . . . ?
O210 C265 C272 C271 -2.5(10) . . . . ?
O210 C304 C330 C6 177.5(8) . . . . ?
O210 C304 C330 C2 52.6(10) . . . . ?
C211 C132 C258 C201 -177.0(5) . . . . ?
C211 C132 C258 C246 2.0(8) . . . . ?
C211 C171 C280 C246 0.6(8) . . . . ?
C212 N078 C173 C096 2.2(8) . . . . ?
C212 N078 C173 C112 -178.9(5) . . . . ?
C213 N072 C207 N066 179.0(4) . . . . ?
C213 N072 C207 C184 1.4(8) . . . . ?
C213 N083 C176 O023 1.9(8) . . . . ?
C213 N083 C176 C143 -174.5(5) . . . . ?
C213 C144 C222 C184 0.4(9) . . . . ?
C215 C129 C243 O042 171.8(5) . . . . ?
C215 C129 C243 O077 -7.1(8) . . . . ?
C216 C103 C248 N086 176.7(5) . . . . ?
C216 C103 C248 O104 -1.5(9) . . . . ?
O217 C228 C266 C242 -179.5(5) . . . . ?
O217 C318 C24 C3AA -173.4(12) . . . . ?
O217 C318 C24 C21 -66.3(15) . . . . ?
C218 C098 C118 F002 -179.9(5) . . . . ?
C218 C098 C118 C091 0.1(9) . . . . ?
C218 C098 N119 C247 -0.8(9) . . . . ?
C219 N031 C093 C039 178.8(5) . . . . ?
C219 N031 C093 C067 -0.3(7) . . . . ?
C219 C182 C209 O049 -176.2(5) . . . . ?
C219 C182 C209 C067 3.8(8) . . . . ?
C220 O062 C125 C096 -178.0(5) . . . . ?
C220 O062 C125 C200 2.1(8) . . . . ?
C222 C144 C213 N072 0.7(9) . . . . ?
C222 C144 C213 N083 -177.6(5) . . . . ?
C222 C184 C207 N066 -177.7(5) . . . . ?
C222 C184 C207 N072 -0.3(8) . . . . ?
C223 C175 C181 N059 3.6(8) . . . . ?
C223 C175 C181 C099 -174.7(5) . . . . ?
C224 N034 C089 C126 -0.7(8) . . . . ?
C224 N034 C089 C137 176.6(5) . . . . ?
C224 C165 C257 O105 -178.7(6) . . . . ?
C224 C165 C257 C126 0.0(9) . . . . ?
C225 O037 C259 O015 -2.8(8) . . . . ?
C225 O037 C259 N115 177.4(5) . . . . ?
C227 C143 C176 O023 -2.2(8) . . . . ?
C227 C143 C176 N083 174.3(4) . . . . ?
C228 C191 C206 C141 -178.1(6) . . . . ?
C228 C191 C206 N196 0.8(8) . . . . ?
C228 O217 C318 C24 -175.3(9) . . . . ?
C229 O042 C243 O077 4.1(9) . . . . ?
C229 O042 C243 C129 -174.7(5) . . . . ?
C231 C279 C315 C282 -1.7(15) . . . . ?
C233 C148 C313 C296 1.1(10) . . . . ?
C233 C186 C1 C296 0.1(9) . . . . ?
C233 C186 C1 C299 -177.7(6) . . . . ?
C234 N044 C091 C118 178.4(5) . . . . ?
C234 N044 C091 C140 -1.3(8) . . . . ?
C236 C080 C149 O018 -10.8(9) . . . . ?
C236 C080 C149 N095 166.6(5) . . . . ?
C236 C169 C192 C107 0.0(8) . . . . ?
C236 C169 C192 C221 -180.0(6) . . . . ?
C237 N048 C276 O180 5.6(10) . . . . ?
C237 N048 C276 C212 -176.5(5) . . . . ?
C237 C256 C271 C272 4.2(10) . . . . ?
C238 N100 C239 C263 0.9(9) . . . . ?
C238 N100 C239 C270 -177.2(5) . . . . ?
C239 N100 C238 C240 178.2(5) . . . . ?
C239 N100 C238 C272 -0.7(9) . . . . ?
C239 C263 C265 O210 -179.6(6) . . . . ?
C239 C263 C265 C272 -2.4(10) . . . . ?
C240 C237 C256 C271 -0.9(10) . . . . ?
C240 C238 C272 C265 -179.8(6) . . . . ?
C240 C238 C272 C271 2.5(9) . . . . ?
C241 O021 C154 C140 179.3(5) . . . . ?
C241 O021 C154 C208 0.6(9) . . . . ?
C242 N196 C206 C141 179.7(6) . . . . ?
C242 N196 C206 C191 0.9(8) . . . . ?
C243 C129 C215 C193 -178.5(5) . . . . ?
C244 N088 C147 C058 179.5(5) . . . . ?
C244 N088 C147 C255 -2.0(9) . . . . ?
C244 C151 C198 C223 -179.7(5) . . . . ?
C245 C300 O309 C47 167.8(10) . . . . ?
C248 N086 C203 C179 176.3(6) . . . . ?
C248 N086 C203 C230 -3.1(10) . . . . ?
C248 C103 C216 C189 179.2(5) . . . . ?
C250 C057 C137 F005 -179.6(5) . . . . ?
C250 C057 C137 C089 1.0(8) . . . . ?
C252 N079 C291 C281 1.1(9) . . . . ?
C252 N079 C291 C310 178.6(5) . . . . ?
C252 C179 C203 N086 -178.7(5) . . . . ?
C252 C179 C203 C230 0.8(9) . . . . ?
C252 C245 C289 C230 3.4(10) . . . . ?
C252 C245 C300 C281 -4.0(10) . . . . ?
C252 C245 C300 O309 176.7(6) . . . . ?
C253 N046 C113 N028 179.6(5) . . . . ?
C253 N046 C113 C174 -3.6(8) . . . . ?
C253 N124 C287 C273 172.0(7) . . . . ?
C253 N124 C287 O285 -13.9(11) . . . . ?
C253 C275 C292 C174 -0.9(11) . . . . ?
C254 O032 C188 C122 -14.6(9) . . . . ?
C254 O032 C188 C168 165.2(6) . . . . ?
C256 C237 C240 F012 -178.0(5) . . . . ?
C256 C237 C240 C238 -1.5(10) . . . . ?
C256 C271 C272 C238 -5.0(10) . . . . ?
C256 C271 C272 C265 177.5(7) . . . . ?
C257 O105 C316 C314 171.9(7) . . . . ?
C257 C126 C190 C250 178.2(6) . . . . ?
C257 C165 C224 N034 -0.3(9) . . . . ?
C257 C165 C224 C195 -178.4(5) . . . . ?
C258 C132 C211 F009 179.6(5) . . . . ?
C258 C132 C211 C171 -0.8(9) . . . . ?
C258 C246 C280 C171 0.7(9) . . . . ?
C259 O037 C225 C6_1 -174.4(8) . . . . ?
C259 N115 C117 C142 -152.1(5) . . . . ?
O260 C299 C301 C274 179.8(6) . . . . ?
O260 C299 C1 C186 178.3(6) . . . . ?
O260 C299 C1 C296 0.6(10) . . . . ?
O260 C20 C12 C4AA -65.5(18) . . . . ?
O260 C20 C12 C35 172.2(14) . . . . ?
C261 N075 C298 O277 177.1(9) . . . . ?
C261 N075 C298 C4 -17.7(10) . . . . ?
C261 N075 C298 C5 16.9(10) . . . . ?
C261 C157 C4 C235 -143.6(12) . . . . ?
C261 C157 C4 C298 -25.0(12) . . . . ?
C261 C157 C5 C235 152.1(12) . . . . ?
C261 C157 C5 C298 29.2(13) . . . . ?
C262 O054 C185 C092 178.7(5) . . . . ?
C262 O054 C185 C130 -1.0(8) . . . . ?
C263 C239 C270 N116 175.0(6) . . . . ?
C263 C239 C270 O283 -3.8(9) . . . . ?
C263 C265 C272 C238 2.4(10) . . . . ?
C263 C265 C272 C271 179.9(6) . . . . ?
C264 O025 C189 C056 173.7(6) . . . . ?
C264 O025 C189 C216 -6.4(10) . . . . ?
C265 O210 C304 C330 174.1(8) . . . . ?
C266 C242 C319 N138 -175.3(5) . . . . ?
C266 C242 C319 O232 3.5(10) . . . . ?
C267 O049 C209 C067 -177.1(6) . . . . ?
C267 O049 C209 C182 2.9(8) . . . . ?
C269 O064 C193 C155 171.2(5) . . . . ?
C269 O064 C193 C215 -5.7(9) . . . . ?
C270 N116 C167 C058 179.3(6) . . . . ?
C270 N116 C167 C288 1.3(9) . . . . ?
C270 C239 C263 C265 178.8(6) . . . . ?
C272 C238 C240 F012 177.0(5) . . . . ?
C272 C238 C240 C237 0.6(9) . . . . ?
C274 N162 C186 C233 179.7(6) . . . . ?
C274 N162 C186 C1 -0.1(9) . . . . ?
C276 N048 C237 C240 173.7(6) . . . . ?
C276 N048 C237 C256 -8.0(10) . . . . ?
O277 C298 C4 C157 -169.9(9) . . . . ?
O277 C298 C4 C235 -42.2(18) . . . . ?
O277 C298 C5 C157 172.6(11) . . . . ?
O277 C298 C5 C235 39.5(18) . . . . ?
C278 N051 C106 C039 174.0(5) . . . . ?
C278 N051 C106 C152 -7.8(9) . . . . ?
C278 C111 C170 C201 179.1(6) . . . . ?
C280 C171 C211 F009 179.1(4) . . . . ?
C280 C171 C211 C132 -0.5(9) . . . . ?
C280 C246 C258 C132 -2.0(9) . . . . ?
C280 C246 C258 C201 176.9(6) . . . . ?
C281 C291 C310 N150 179.1(6) . . . . ?
C281 C291 C310 O214 -1.3(9) . . . . ?
C281 C300 O309 C47 -11.5(14) . . . . ?
C282 C135 C163 C231 -2.2(12) . . . . ?
C282 C135 C187 O013 -53.9(11) . . . . ?
C287 N124 C253 N046 -171.0(6) . . . . ?
C287 N124 C253 C275 8.9(11) . . . . ?
C289 C245 C252 N079 -179.9(6) . . . . ?
C289 C245 C252 C179 -1.5(9) . . . . ?
C289 C245 C300 C281 179.2(7) . . . . ?
C289 C245 C300 O309 -0.1(11) . . . . ?
C290 C067 C093 N031 179.9(5) . . . . ?
C290 C067 C093 C039 0.7(8) . . . . ?
C290 C067 C209 O049 -1.5(9) . . . . ?
C290 C067 C209 C182 178.4(5) . . . . ?
C291 N079 C252 C179 -180.0(5) . . . . ?
C291 N079 C252 C245 -1.5(9) . . . . ?
C291 C281 C300 C245 3.7(11) . . . . ?
C291 C281 C300 O309 -177.0(7) . . . . ?
C295 O085 C201 C170 1.0(10) . . . . ?
C295 O085 C201 C258 -173.4(6) . . . . ?
C298 N075 C261 O108 179.4(7) . . . . ?
C298 N075 C261 C157 1.3(8) . . . . ?
C299 O260 C20 C12 172.3(10) . . . . ?
C300 C245 C252 N079 3.1(10) . . . . ?
C300 C245 C252 C179 -178.5(6) . . . . ?
C300 C245 C289 C230 -179.8(7) . . . . ?
C300 C281 C291 N079 -2.3(11) . . . . ?
C300 C281 C291 C310 -179.6(6) . . . . ?
C300 O309 C47 C2AA -136.1(17) . . . . ?
C301 C274 C303 N087 180.0(6) . . . . ?
C301 C274 C303 O249 0.1(10) . . . . ?
C301 C299 C1 C186 -2.2(10) . . . . ?
C301 C299 C1 C296 -179.9(7) . . . . ?
C302 O127 C169 C192 174.8(5) . . . . ?
C302 O127 C169 C236 -2.3(9) . . . . ?
C303 N087 C120 C055 177.6(6) . . . . ?
C303 N087 C120 C202 -4.3(10) . . . . ?
C303 C274 C301 C299 178.8(6) . . . . ?
C304 O210 C265 C263 -1.3(10) . . . . ?
C304 O210 C265 C272 -178.6(6) . . . . ?
O309 C47 C2AA C9 56(3) . . . . ?
O309 C47 C2AA C3 170.6(16) . . . . ?
C310 N150 C171 C211 171.6(6) . . . . ?
C310 N150 C171 C280 -6.6(9) . . . . ?
C313 C148 C233 F014 179.6(5) . . . . ?
C313 C148 C233 C186 -1.0(10) . . . . ?
C313 C296 C1 C186 0.0(10) . . . . ?
C313 C296 C1 C299 177.7(6) . . . . ?
C316 O105 C257 C126 -176.6(6) . . . . ?
C316 O105 C257 C165 2.2(10) . . . . ?
C318 O217 C228 C191 -172.3(7) . . . . ?
C318 O217 C228 C266 7.3(10) . . . . ?
C319 N138 C148 C233 176.1(6) . . . . ?
C319 N138 C148 C313 -5.5(10) . . . . ?
C319 C242 C266 C228 179.7(6) . . . . ?
C324 C314 C316 O105 -59.2(12) . . . . ?
C326 C273 C287 N124 6.6(11) . . . . ?
C326 C273 C287 O285 -167.3(7) . . . . ?
C329 C273 C287 N124 -114.5(8) . . . . ?
C329 C273 C287 O285 71.6(10) . . . . ?
C1 C186 C233 F014 179.8(5) . . . . ?
C1 C186 C233 C148 0.4(10) . . . . ?
C1 C296 C313 C148 -0.6(10) . . . . ?
C1 C299 C301 C274 0.4(11) . . . . ?
C15 C273 C287 N124 127.4(8) . . . . ?
C15 C273 C287 O285 -46.6(10) . . . . ?
C20 O260 C299 C301 -0.6(12) . . . . ?
C20 O260 C299 C1 178.8(7) . . . . ?
C50 C314 C316 O105 177.7(9) . . . . ?
C4 C157 C261 N075 16.6(10) . . . . ?
C4 C157 C261 O108 -161.2(11) . . . . ?
C5 C157 C261 N075 -20.6(11) . . . . ?
C5 C157 C261 O108 161.6(11) . . . . ?
C1_1 C2_1 C3_1 C4_1 -5.5(18) . . . . ?
C2_1 C1_1 C6_1 C225 -177.3(9) . . . . ?
C2_1 C1_1 C6_1 C5_1 -8.2(18) . . . . ?
C2_1 C3_1 C4_1 C5_1 14(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -17(3) . . . . ?
C4_1 C5_1 C6_1 C225 -176.4(13) . . . . ?
C4_1 C5_1 C6_1 C1_1 14(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 2.5(13) . . . . ?
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 -0.076 0.000 -0.894 13415.9 3139.9 '4 C40H21Cl12O40'
2 -0.529 0.500 -0.965 13415.9 3139.9 '4 C40H21Cl12O40'
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
