#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:53:28 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301136 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/05/7160571.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_7160571
loop_
_publ_author_name
'Seo, Nuri'
'Kim, Yujin'
'Lee, Jieun'
'Kim, Jieun'
'Kang, Philjae'
'Guzei, Ilia A.'
'Lee, Ha-Jin'
'Choi, Soo Hyuk'
_publ_section_title
;
 Crystallographic characterization of the 9/11-helix: a left-handed helix
 for 1 : 1 α/β-peptides containing
 L-α-amino acid residues.
;
_journal_issue                   25
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6133
_journal_page_last               6137
_journal_paper_doi               10.1039/d5ob00621j
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C47 H79 N7 O10'
_chemical_formula_sum            'C47 H79 N7 O10'
_chemical_formula_weight         902.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1py5ph
_audit_creation_date             2016-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-09-29 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                99.67(3)
_cell_angle_beta                 93.03(3)
_cell_angle_gamma                106.32(3)
_cell_formula_units_Z            6
_cell_length_a                   18.468(4)
_cell_length_b                   19.384(4)
_cell_length_c                   23.636(5)
_cell_measurement_reflns_used    116481
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.915
_cell_measurement_theta_min      2.268
_cell_volume                     7960(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.63000
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.1145
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            92826
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        20.499
_diffrn_reflns_theta_max         20.499
_diffrn_reflns_theta_min         1.351
_diffrn_source                   'Fixed gap multiple wiggler beamline'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1763
_refine_ls_number_reflns         21364
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0989P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6329
_reflns_number_total             21364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob00621j2.cif
_cod_data_source_block           nr_b21_yjc39
_cod_depositor_comments
'Adding full bibliography for 7160569--7160571.cif.'
_cod_database_code               7160571
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C138) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C10(H10), C15(H15), C20(H20), C21(H21), C23(H23), C30(H30),
 C35(H35), C38(H38), C40(H40), C45(H45), C50(H50), C53(H53), C55(H55),
 C133(H133), C136(H136), C138(H138), C143(H143), C148(H148), C151(H151),
 C153(H153), C158(H158), C163(H163), C166(H166), C168(H168), C173(H173),
 C178(H178), C181(H181), C183(H183), C69(H69), C72(H72), C74(H74), C79(H79),
 C84(H84), C87(H87), C89(H89), C94(H94), C99(H99), C102(H102), C104(H104),
 C109(H109), C114(H114), C117(H117), C119(H119)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C22(H22A,H22B), C25(H25A,H25B),
 C26(H26A,H26B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C51(H51A,H51B),
  C52(H52A,H52B), C54(H54A,H54B), C134(H13A,H13B), C135(H13C,H13D), C137(H13E,
 H13F), C149(H14D,H14E), C150(H15A,H15B), C152(H15C,H15D), C164(H16D,H16E),
 C165(H16F,H16G), C167(H16H,H16I), C179(H17D,H17E), C180(H18A,H18B), C182(H18C,
 H18D), C70(H70A,H70B), C71(H71A,H71B), C73(H73A,H73B), C85(H85A,H85B),
 C86(H86A,H86B), C88(H88A,H88B), C100(H10A,H10B), C101(H10C,H10D), C103(H10E,
 H10F), C115(H11G,H11H), C116(H11I,H11J), C118(H11K,H11L)
3.c Aromatic/amide H refined with riding coordinates:
 N12(H12), N17(H17), N27(H27), N32(H32), N42(H42), N47(H47), N57(H57),
 N140(H140), N145(H145), N155(H155), N160(H160), N170(H170), N175(H175),
 N185(H185), N76(H76), N81(H81), N91(H91), N96(H96), N106(H106), N111(H111),
 N121(H121)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C24(H24A,H24B,
 H24C), C31(H31A,H31B,H31C), C41(H41A,H41B,H41C), C46(H46A,H46B,H46C), C56(H56A,
 H56B,H56C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C129(H12A,H12B,H12C), C139(H13G,H13H,H13I), C144(H14A,H14B,H14C), C154(H15E,
 H15F,H15G), C159(H15H,H15I,H15J), C169(H16J,H16K,H16L), C174(H17A,H17B,H17C),
 C184(H18E,H18F,H18G), C190(H19A,H19B,H19C), C191(H19D,H19E,H19F), C192(H19G,
 H19H,H19I), C65(H65A,H65B,H65C), C75(H75A,H75B,H75C), C80(H80A,H80B,H80C),
 C90(H90A,H90B,H90C), C95(H95A,H95B,H95C), C105(H10G,H10H,H10I), C110(H11D,H11E,
 H11F), C120(H12D,H12E,H12F), C126(H12G,H12H,H12I), C127(H12J,H12K,H12L),
 C128(H12M,H12N,H12O)
;
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.99326(15) 0.10869(14) 0.86792(13) 0.0274(7) Uani 1 1 d . . . . .
O4 O 1.10459(17) 0.08561(16) 0.87594(14) 0.0381(8) Uani 1 1 d . . . . .
O14 O 0.83075(15) 0.01985(15) 0.90629(12) 0.0271(7) Uani 1 1 d . . . . .
O19 O 0.98544(14) 0.10270(14) 1.03639(12) 0.0220(7) Uani 1 1 d . . . . .
O29 O 0.70042(15) 0.03890(14) 1.02018(13) 0.0266(7) Uani 1 1 d . . . . .
O34 O 0.67851(15) 0.18472(14) 0.85969(13) 0.0293(8) Uani 1 1 d . . . . .
O44 O 0.82986(15) 0.27752(14) 0.95962(12) 0.0268(7) Uani 1 1 d . . . . .
O49 O 0.69262(15) 0.45487(14) 0.89904(13) 0.0281(8) Uani 1 1 d . . . . .
O59 O 0.80340(15) 0.36179(14) 0.77132(13) 0.0313(8) Uani 1 1 d . . . . .
O60 O 0.82379(14) 0.47553(14) 0.75075(13) 0.0241(7) Uani 1 1 d . . . . .
N12 N 0.91930(17) -0.04035(16) 0.89268(14) 0.0166(8) Uani 1 1 d . . . . .
H12 H 0.949955 -0.060411 0.909145 0.020 Uiso 1 1 calc R . . . .
N17 N 0.86217(18) 0.03843(17) 1.02484(14) 0.0181(8) Uani 1 1 d . . . . .
H17 H 0.816636 0.036242 1.035219 0.022 Uiso 1 1 calc R . . . .
N27 N 0.77742(17) 0.15376(17) 1.02335(14) 0.0182(8) Uani 1 1 d . . . . .
H27 H 0.792327 0.189544 1.004159 0.022 Uiso 1 1 calc R . . . .
N32 N 0.72829(18) 0.10701(17) 0.89922(15) 0.0242(9) Uani 1 1 d . . . . .
H32 H 0.761039 0.081556 0.897476 0.029 Uiso 1 1 calc R . . . .
N42 N 0.83650(19) 0.28807(18) 0.86562(16) 0.0262(9) Uani 1 1 d . . . . .
H42 H 0.834445 0.316005 0.840188 0.031 Uiso 1 1 calc R . . . .
N47 N 0.71098(18) 0.34413(17) 0.89283(15) 0.0248(9) Uani 1 1 d . . . . .
H47 H 0.689810 0.296525 0.882837 0.030 Uiso 1 1 calc R . . . .
N57 N 0.70712(17) 0.41096(17) 0.76369(15) 0.0214(8) Uani 1 1 d . . . . .
H57 H 0.694166 0.450442 0.759920 0.026 Uiso 1 1 calc R . . . .
C1 C 1.0238(2) 0.1712(2) 0.91304(19) 0.0316(12) Uani 1 1 d . . . . .
H1A H 1.063173 0.207902 0.898979 0.047 Uiso 1 1 calc GR . . . .
H1B H 1.045922 0.156411 0.945949 0.047 Uiso 1 1 calc GR . . . .
H1C H 0.983253 0.192036 0.925148 0.047 Uiso 1 1 calc GR . . . .
C3 C 1.0388(2) 0.0671(2) 0.85604(19) 0.0234(11) Uani 1 1 d . . . . .
C5 C 1.0004(2) -0.0048(2) 0.81502(17) 0.0210(10) Uani 1 1 d . . . . .
H5 H 0.994997 0.006791 0.775635 0.025 Uiso 1 1 calc R . . . .
C6 C 1.0499(2) -0.0558(2) 0.81223(19) 0.0257(11) Uani 1 1 d . . . . .
H6A H 1.097454 -0.033279 0.796225 0.031 Uiso 1 1 calc R . . . .
H6B H 1.063507 -0.061749 0.851820 0.031 Uiso 1 1 calc R . . . .
C7 C 1.0111(2) -0.1303(2) 0.77552(18) 0.0259(11) Uani 1 1 d . . . . .
H7A H 1.044274 -0.162228 0.777079 0.031 Uiso 1 1 calc R . . . .
H7B H 1.002882 -0.125138 0.734887 0.031 Uiso 1 1 calc R . . . .
C8 C 0.9352(2) -0.1658(2) 0.79594(19) 0.0253(11) Uani 1 1 d . . . . .
H8 H 0.944875 -0.170801 0.836885 0.030 Uiso 1 1 calc R . . . .
C9 C 0.8841(2) -0.1153(2) 0.79478(18) 0.0245(11) Uani 1 1 d . . . . .
H9A H 0.872722 -0.111077 0.754317 0.029 Uiso 1 1 calc R . . . .
H9B H 0.835512 -0.137975 0.809342 0.029 Uiso 1 1 calc R . . . .
C10 C 0.9194(2) -0.0392(2) 0.83051(17) 0.0201(10) Uani 1 1 d . . . . .
H10 H 0.887475 -0.007760 0.821094 0.024 Uiso 1 1 calc R . . . .
C11 C 0.8977(3) -0.2416(2) 0.7607(2) 0.0360(12) Uani 1 1 d . . . . .
H11A H 0.895234 -0.239262 0.719567 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.846245 -0.260182 0.771387 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.927319 -0.274446 0.768290 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.8737(2) -0.0116(2) 0.92439(18) 0.0183(10) Uani 1 1 d . . . . .
C15 C 0.8735(2) -0.0247(2) 0.98684(17) 0.0191(10) Uani 1 1 d . . . . .
H15 H 0.923588 -0.030726 0.999455 0.023 Uiso 1 1 calc R . . . .
C16 C 0.8114(2) -0.0936(2) 0.98967(19) 0.0282(11) Uani 1 1 d . . . . .
H16A H 0.813247 -0.103325 1.028999 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.818518 -0.134888 0.962787 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.761957 -0.087163 0.979063 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.9184(2) 0.0982(2) 1.04377(17) 0.0160(9) Uani 1 1 d . . . . .
C20 C 0.9004(2) 0.1645(2) 1.07908(18) 0.0196(10) Uani 1 1 d . . . . .
H20 H 0.919619 0.166985 1.119939 0.024 Uiso 1 1 calc R . . . .
C21 C 0.8166(2) 0.1602(2) 1.08022(18) 0.0192(10) Uani 1 1 d . . . . .
H21 H 0.791105 0.115524 1.095677 0.023 Uiso 1 1 calc R . . . .
C22 C 0.8104(2) 0.2274(2) 1.12288(18) 0.0268(11) Uani 1 1 d . . . . .
H22A H 0.756303 0.225434 1.123254 0.032 Uiso 1 1 calc R . . . .
H22B H 0.829623 0.224985 1.162185 0.032 Uiso 1 1 calc R . . . .
C23 C 0.8542(2) 0.2995(2) 1.10809(19) 0.0253(11) Uani 1 1 d . . . . .
H23 H 0.832784 0.302611 1.069157 0.030 Uiso 1 1 calc R . . . .
C24 C 0.8457(3) 0.3639(2) 1.1522(2) 0.0413(13) Uani 1 1 d . . . . .
H24A H 0.865168 0.360905 1.190823 0.062 Uiso 1 1 calc GR . . . .
H24B H 0.791969 0.361611 1.151799 0.062 Uiso 1 1 calc GR . . . .
H24C H 0.874460 0.410131 1.142148 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.9366(2) 0.3008(2) 1.10509(19) 0.0279(11) Uani 1 1 d . . . . .
H25A H 0.964990 0.346745 1.093378 0.033 Uiso 1 1 calc R . . . .
H25B H 0.959177 0.300725 1.144023 0.033 Uiso 1 1 calc R . . . .
C26 C 0.9458(2) 0.23638(19) 1.06316(18) 0.0211(10) Uani 1 1 d . . . . .
H26A H 1.000135 0.238730 1.064198 0.025 Uiso 1 1 calc R . . . .
H26B H 0.927797 0.238529 1.023473 0.025 Uiso 1 1 calc R . . . .
C28 C 0.7190(2) 0.0945(2) 0.99939(19) 0.0221(10) Uani 1 1 d . . . . .
C30 C 0.6770(2) 0.1021(2) 0.94434(19) 0.0254(11) Uani 1 1 d . . . . .
H30 H 0.662529 0.148526 0.952215 0.031 Uiso 1 1 calc R . . . .
C31 C 0.6039(3) 0.0373(2) 0.9255(2) 0.0585(18) Uani 1 1 d . . . . .
H31A H 0.579287 0.042304 0.889247 0.088 Uiso 1 1 calc GR . . . .
H31B H 0.569205 0.037506 0.955440 0.088 Uiso 1 1 calc GR . . . .
H31C H 0.616896 -0.008835 0.919808 0.088 Uiso 1 1 calc GR . . . .
C33 C 0.7262(2) 0.1499(2) 0.8603(2) 0.0283(11) Uani 1 1 d . . . . .
C35 C 0.7863(2) 0.1557(2) 0.82029(19) 0.0295(12) Uani 1 1 d . . . . .
H35 H 0.801080 0.109407 0.815698 0.035 Uiso 1 1 calc R . . . .
C36 C 0.7593(3) 0.1646(3) 0.7605(2) 0.0407(13) Uani 1 1 d . . . . .
H36A H 0.741265 0.208433 0.763868 0.049 Uiso 1 1 calc R . . . .
H36B H 0.716555 0.121272 0.742579 0.049 Uiso 1 1 calc R . . . .
C37 C 0.8252(4) 0.1726(3) 0.7223(2) 0.0603(18) Uani 1 1 d . . . . .
H37A H 0.840409 0.127106 0.716890 0.072 Uiso 1 1 calc R . . . .
H37B H 0.807516 0.179285 0.683862 0.072 Uiso 1 1 calc R . . . .
C38 C 0.8925(3) 0.2361(3) 0.7480(2) 0.0481(15) Uani 1 1 d . . . . .
H38 H 0.876653 0.281743 0.751436 0.058 Uiso 1 1 calc R . . . .
C39 C 0.9201(3) 0.2297(3) 0.8082(2) 0.0390(13) Uani 1 1 d . . . . .
H39A H 0.940067 0.186957 0.805198 0.047 Uiso 1 1 calc R . . . .
H39B H 0.962358 0.274009 0.824958 0.047 Uiso 1 1 calc R . . . .
C40 C 0.8584(2) 0.2209(2) 0.84822(19) 0.0270(11) Uani 1 1 d . . . . .
H40 H 0.878361 0.208237 0.883999 0.032 Uiso 1 1 calc R . . . .
C41 C 0.9578(3) 0.2436(4) 0.7099(2) 0.087(3) Uani 1 1 d . . . . .
H41A H 0.987040 0.295361 0.714719 0.130 Uiso 1 1 calc GR . . . .
H41B H 0.937164 0.224855 0.669374 0.130 Uiso 1 1 calc GR . . . .
H41C H 0.990916 0.215556 0.721140 0.130 Uiso 1 1 calc GR . . . .
C43 C 0.8196(2) 0.3079(2) 0.91926(19) 0.0232(11) Uani 1 1 d . . . . .
C45 C 0.7857(2) 0.3720(2) 0.92725(18) 0.0224(10) Uani 1 1 d . . . . .
H45 H 0.818489 0.412939 0.911008 0.027 Uiso 1 1 calc R . . . .
C46 C 0.7801(3) 0.3996(3) 0.99066(19) 0.0375(13) Uani 1 1 d . . . . .
H46A H 0.756517 0.439348 0.994009 0.056 Uiso 1 1 calc GR . . . .
H46B H 0.830985 0.417778 1.011651 0.056 Uiso 1 1 calc GR . . . .
H46C H 0.749048 0.359415 1.007107 0.056 Uiso 1 1 calc GR . . . .
C48 C 0.6740(2) 0.3899(2) 0.87621(19) 0.0242(11) Uani 1 1 d . . . . .
C50 C 0.6115(2) 0.3556(2) 0.82625(19) 0.0234(11) Uani 1 1 d . . . . .
H50 H 0.583445 0.305653 0.832425 0.028 Uiso 1 1 calc R . . . .
C51 C 0.5548(2) 0.3989(2) 0.8246(2) 0.0259(11) Uani 1 1 d . . . . .
H51A H 0.529017 0.398544 0.860288 0.031 Uiso 1 1 calc R . . . .
H51B H 0.582056 0.450405 0.823317 0.031 Uiso 1 1 calc R . . . .
C52 C 0.4967(3) 0.3674(2) 0.7731(2) 0.0366(13) Uani 1 1 d . . . . .
H52A H 0.462724 0.398610 0.771909 0.044 Uiso 1 1 calc R . . . .
H52B H 0.465492 0.317972 0.776794 0.044 Uiso 1 1 calc R . . . .
C53 C 0.5338(3) 0.3619(2) 0.7167(2) 0.0387(13) Uani 1 1 d . . . . .
H53 H 0.562706 0.412506 0.712610 0.046 Uiso 1 1 calc R . . . .
C54 C 0.5891(3) 0.3178(2) 0.7192(2) 0.0366(13) Uani 1 1 d . . . . .
H54A H 0.614309 0.317135 0.683297 0.044 Uiso 1 1 calc R . . . .
H54B H 0.560296 0.266715 0.720372 0.044 Uiso 1 1 calc R . . . .
C55 C 0.6499(2) 0.3458(2) 0.77038(19) 0.0251(11) Uani 1 1 d . . . . .
H55 H 0.675436 0.306957 0.772185 0.030 Uiso 1 1 calc R . . . .
C56 C 0.4735(3) 0.3301(3) 0.6662(2) 0.0650(17) Uani 1 1 d . . . . .
H56A H 0.496974 0.333190 0.630145 0.097 Uiso 1 1 calc GR . . . .
H56B H 0.436315 0.357672 0.668435 0.097 Uiso 1 1 calc GR . . . .
H56C H 0.447934 0.278693 0.667217 0.097 Uiso 1 1 calc GR . . . .
C58 C 0.7803(2) 0.4120(2) 0.76314(18) 0.0224(10) Uani 1 1 d . . . . .
C61 C 0.9058(2) 0.4850(2) 0.7451(2) 0.0330(12) Uani 1 1 d . . . . .
C62 C 0.9142(2) 0.4323(2) 0.6920(2) 0.0400(14) Uani 1 1 d . . . . .
H62A H 0.889823 0.381834 0.696227 0.060 Uiso 1 1 calc GR . . . .
H62B H 0.968130 0.439067 0.687977 0.060 Uiso 1 1 calc GR . . . .
H62C H 0.889899 0.442183 0.657576 0.060 Uiso 1 1 calc GR . . . .
C63 C 0.9341(2) 0.5633(2) 0.7365(2) 0.0431(14) Uani 1 1 d . . . . .
H63A H 0.904628 0.569518 0.703061 0.065 Uiso 1 1 calc GR . . . .
H63B H 0.987815 0.574790 0.729945 0.065 Uiso 1 1 calc GR . . . .
H63C H 0.928339 0.596439 0.771037 0.065 Uiso 1 1 calc GR . . . .
C64 C 0.9445(2) 0.4768(3) 0.8010(2) 0.0519(16) Uani 1 1 d . . . . .
H64A H 0.930452 0.506828 0.833742 0.078 Uiso 1 1 calc GR . . . .
H64B H 0.999681 0.493076 0.800227 0.078 Uiso 1 1 calc GR . . . .
H64C H 0.928403 0.425370 0.804926 0.078 Uiso 1 1 calc GR . . . .
O130 O 0.32673(15) 1.10810(15) 0.53417(13) 0.0279(7) Uani 1 1 d . . . . .
O132 O 0.43801(16) 1.08497(16) 0.54271(14) 0.0375(8) Uani 1 1 d . . . . .
O142 O 0.16433(15) 1.01960(14) 0.57314(12) 0.0259(7) Uani 1 1 d . . . . .
O147 O 0.31997(15) 1.10413(14) 0.70295(12) 0.0246(7) Uani 1 1 d . . . . .
O157 O 0.03327(15) 1.03905(14) 0.68674(13) 0.0274(7) Uani 1 1 d . . . . .
O162 O 0.01213(15) 1.18455(14) 0.52615(13) 0.0317(8) Uani 1 1 d . . . . .
O172 O 0.16332(15) 1.27788(15) 0.62620(13) 0.0280(7) Uani 1 1 d . . . . .
O177 O 0.02545(14) 1.45531(14) 0.56573(12) 0.0246(7) Uani 1 1 d . . . . .
O187 O 0.13626(16) 1.36097(14) 0.43827(13) 0.0309(8) Uani 1 1 d . . . . .
O188 O 0.15711(15) 1.47520(14) 0.41769(13) 0.0249(7) Uani 1 1 d . . . . .
N140 N 0.25243(17) 0.95937(17) 0.55875(14) 0.0196(8) Uani 1 1 d . . . . .
H140 H 0.283283 0.939310 0.574984 0.024 Uiso 1 1 calc R . . . .
N145 N 0.19613(17) 1.03772(16) 0.69151(14) 0.0182(8) Uani 1 1 d . . . . .
H145 H 0.150658 1.034841 0.702298 0.022 Uiso 1 1 calc R . . . .
N155 N 0.11083(17) 1.15418(16) 0.69070(14) 0.0175(8) Uani 1 1 d . . . . .
H155 H 0.126505 1.190076 0.671718 0.021 Uiso 1 1 calc R . . . .
N160 N 0.06062(18) 1.10704(17) 0.56620(15) 0.0249(9) Uani 1 1 d . . . . .
H160 H 0.093280 1.081486 0.564068 0.030 Uiso 1 1 calc R . . . .
N170 N 0.17070(18) 1.28787(17) 0.53192(15) 0.0219(8) Uani 1 1 d . . . . .
H170 H 0.169803 1.316086 0.506519 0.026 Uiso 1 1 calc R . . . .
N175 N 0.04524(18) 1.34428(17) 0.55895(15) 0.0237(9) Uani 1 1 d . . . . .
H175 H 0.025067 1.296698 0.547651 0.028 Uiso 1 1 calc R . . . .
N185 N 0.03996(18) 1.41232(17) 0.43013(15) 0.0232(9) Uani 1 1 d . . . . .
H185 H 0.027077 1.451876 0.426509 0.028 Uiso 1 1 calc R . . . .
C129 C 0.3582(2) 1.1720(2) 0.57889(19) 0.0325(12) Uani 1 1 d . . . . .
H12A H 0.407719 1.200016 0.569726 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.364185 1.156852 0.615934 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.323894 1.202704 0.581397 0.049 Uiso 1 1 calc GR . . . .
C131 C 0.3727(2) 1.0665(2) 0.52269(18) 0.0224(10) Uani 1 1 d . . . . .
C133 C 0.3327(2) 0.9961(2) 0.48170(18) 0.0206(10) Uani 1 1 d . . . . .
H133 H 0.326930 1.008192 0.442536 0.025 Uiso 1 1 calc R . . . .
C134 C 0.3833(2) 0.9444(2) 0.47833(18) 0.0240(10) Uani 1 1 d . . . . .
H13A H 0.430361 0.966949 0.461729 0.029 Uiso 1 1 calc R . . . .
H13B H 0.397848 0.938841 0.517847 0.029 Uiso 1 1 calc R . . . .
C135 C 0.3447(2) 0.8703(2) 0.44245(18) 0.0268(11) Uani 1 1 d . . . . .
H13C H 0.378080 0.838555 0.444340 0.032 Uiso 1 1 calc R . . . .
H13D H 0.336773 0.875093 0.401710 0.032 Uiso 1 1 calc R . . . .
C136 C 0.2671(2) 0.8334(2) 0.46272(19) 0.0283(11) Uani 1 1 d . . . . .
H136 H 0.275904 0.828303 0.503733 0.034 Uiso 1 1 calc R . . . .
C137 C 0.2180(2) 0.8849(2) 0.46050(18) 0.0237(10) Uani 1 1 d . . . . .
H13E H 0.208833 0.889872 0.419937 0.028 Uiso 1 1 calc R . . . .
H13F H 0.168276 0.862541 0.473617 0.028 Uiso 1 1 calc R . . . .
C138 C 0.2527(2) 0.9604(2) 0.49701(17) 0.0195(10) Uani 1 1 d . U . . .
H138 H 0.220328 0.991391 0.487751 0.023 Uiso 1 1 calc R . . . .
C139 C 0.2308(3) 0.7573(2) 0.4263(2) 0.0379(13) Uani 1 1 d . . . . .
H13G H 0.223697 0.761104 0.385672 0.057 Uiso 1 1 calc GR . . . .
H13H H 0.181452 0.735460 0.439305 0.057 Uiso 1 1 calc GR . . . .
H13I H 0.263838 0.726383 0.430485 0.057 Uiso 1 1 calc GR . . . .
C141 C 0.2068(2) 0.9880(2) 0.59166(18) 0.0168(10) Uani 1 1 d . . . . .
C143 C 0.2073(2) 0.9748(2) 0.65303(17) 0.0197(10) Uani 1 1 d . . . . .
H143 H 0.257063 0.968069 0.665344 0.024 Uiso 1 1 calc R . . . .
C144 C 0.1440(2) 0.9072(2) 0.65667(19) 0.0284(11) Uani 1 1 d . . . . .
H14A H 0.145327 0.898484 0.696315 0.043 Uiso 1 1 calc GR . . . .
H14B H 0.150441 0.864931 0.630516 0.043 Uiso 1 1 calc GR . . . .
H14C H 0.095074 0.914288 0.645535 0.043 Uiso 1 1 calc GR . . . .
C146 C 0.2520(2) 1.0988(2) 0.71067(17) 0.0169(10) Uani 1 1 d . . . . .
C148 C 0.2349(2) 1.1654(2) 0.74575(18) 0.0178(10) Uani 1 1 d . . . . .
H148 H 0.254996 1.168240 0.786469 0.021 Uiso 1 1 calc R . . . .
C149 C 0.2786(2) 1.2365(2) 0.72953(19) 0.0228(10) Uani 1 1 d . . . . .
H14D H 0.259782 1.237830 0.689854 0.027 Uiso 1 1 calc R . . . .
H14E H 0.332943 1.239044 0.730002 0.027 Uiso 1 1 calc R . . . .
C150 C 0.2702(2) 1.3027(2) 0.77128(18) 0.0267(11) Uani 1 1 d . . . . .
H15A H 0.297108 1.348133 0.758209 0.032 Uiso 1 1 calc R . . . .
H15B H 0.294174 1.304270 0.810141 0.032 Uiso 1 1 calc R . . . .
C151 C 0.1866(2) 1.2994(2) 0.77493(18) 0.0254(11) Uani 1 1 d . . . . .
H151 H 0.164655 1.302358 0.736122 0.030 Uiso 1 1 calc R . . . .
C152 C 0.1431(2) 1.2261(2) 0.78940(19) 0.0260(11) Uani 1 1 d . . . . .
H15C H 0.162295 1.223742 0.828730 0.031 Uiso 1 1 calc R . . . .
H15D H 0.088855 1.223619 0.789714 0.031 Uiso 1 1 calc R . . . .
C153 C 0.1495(2) 1.1605(2) 0.74791(18) 0.0196(10) Uani 1 1 d . . . . .
H153 H 0.124382 1.115678 0.763266 0.024 Uiso 1 1 calc R . . . .
C154 C 0.1799(2) 1.3642(2) 0.81816(19) 0.0378(12) Uani 1 1 d . . . . .
H15E H 0.126205 1.360619 0.820601 0.057 Uiso 1 1 calc GR . . . .
H15F H 0.205503 1.409754 0.805633 0.057 Uiso 1 1 calc GR . . . .
H15G H 0.203679 1.363905 0.856160 0.057 Uiso 1 1 calc GR . . . .
C156 C 0.0529(2) 1.0965(2) 0.66614(19) 0.0206(10) Uani 1 1 d . . . . .
C158 C 0.0112(2) 1.1017(2) 0.6105(2) 0.0280(12) Uani 1 1 d . . . . .
H158 H -0.002485 1.148521 0.618064 0.034 Uiso 1 1 calc R . . . .
C159 C -0.0622(2) 1.0404(2) 0.5941(3) 0.0556(17) Uani 1 1 d . . . . .
H15H H -0.088039 1.046080 0.558684 0.083 Uiso 1 1 calc GR . . . .
H15I H -0.094857 1.042100 0.625350 0.083 Uiso 1 1 calc GR . . . .
H15J H -0.051223 0.993214 0.587702 0.083 Uiso 1 1 calc GR . . . .
C161 C 0.0586(2) 1.1501(2) 0.5275(2) 0.0262(11) Uani 1 1 d . . . . .
C163 C 0.1211(3) 1.1574(2) 0.48697(19) 0.0340(12) Uani 1 1 d . . . . .
H163 H 0.136282 1.111300 0.482380 0.041 Uiso 1 1 calc R . . . .
C164 C 0.0941(3) 1.1656(3) 0.42725(19) 0.0461(15) Uani 1 1 d . . . . .
H16D H 0.050691 1.122603 0.410034 0.055 Uiso 1 1 calc R . . . .
H16E H 0.076609 1.209821 0.430527 0.055 Uiso 1 1 calc R . . . .
C165 C 0.1573(3) 1.1722(3) 0.3884(2) 0.0530(16) Uani 1 1 d . . . . .
H16F H 0.172434 1.126594 0.383047 0.064 Uiso 1 1 calc R . . . .
H16G H 0.138728 1.178393 0.350045 0.064 Uiso 1 1 calc R . . . .
C166 C 0.2247(3) 1.2360(3) 0.4136(2) 0.0555(18) Uani 1 1 d . . . . .
H166 H 0.207931 1.281152 0.417073 0.067 Uiso 1 1 calc R . . . .
C167 C 0.2519(3) 1.2300(3) 0.4750(2) 0.0412(14) Uani 1 1 d . . . . .
H16H H 0.272616 1.187743 0.472288 0.049 Uiso 1 1 calc R . . . .
H16I H 0.293690 1.274673 0.491815 0.049 Uiso 1 1 calc R . . . .
C168 C 0.1905(2) 1.2205(2) 0.51521(19) 0.0263(11) Uani 1 1 d . . . . .
H168 H 0.210356 1.207547 0.550896 0.032 Uiso 1 1 calc R . . . .
C169 C 0.2926(4) 1.2468(4) 0.3773(2) 0.092(3) Uani 1 1 d . . . . .
H16J H 0.336724 1.283877 0.399799 0.137 Uiso 1 1 calc GR . . . .
H16K H 0.279633 1.262990 0.342047 0.137 Uiso 1 1 calc GR . . . .
H16L H 0.304490 1.200372 0.367117 0.137 Uiso 1 1 calc GR . . . .
C171 C 0.1537(2) 1.3078(2) 0.58579(19) 0.0208(10) Uani 1 1 d . . . . .
C173 C 0.1177(2) 1.3711(2) 0.59372(18) 0.0206(10) Uani 1 1 d . . . . .
H173 H 0.150548 1.412506 0.577985 0.025 Uiso 1 1 calc R . . . .
C174 C 0.1127(2) 1.3981(2) 0.65667(19) 0.0327(12) Uani 1 1 d . . . . .
H17A H 0.096941 1.442839 0.660893 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.162407 1.408713 0.678496 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.075379 1.360426 0.671505 0.049 Uiso 1 1 calc GR . . . .
C176 C 0.0074(2) 1.3892(2) 0.54316(19) 0.0186(10) Uani 1 1 d . . . . .
C178 C -0.0542(2) 1.3550(2) 0.49423(18) 0.0224(10) Uani 1 1 d . . . . .
H178 H -0.082536 1.305316 0.500679 0.027 Uiso 1 1 calc R . . . .
C179 C -0.1109(2) 1.3990(2) 0.49140(19) 0.0289(11) Uani 1 1 d . . . . .
H17D H -0.136629 1.399980 0.527093 0.035 Uiso 1 1 calc R . . . .
H17E H -0.083253 1.450148 0.489250 0.035 Uiso 1 1 calc R . . . .
C180 C -0.1704(2) 1.3663(3) 0.4391(2) 0.0402(13) Uani 1 1 d . . . . .
H18A H -0.200374 1.316386 0.442645 0.048 Uiso 1 1 calc R . . . .
H18B H -0.205456 1.396535 0.438502 0.048 Uiso 1 1 calc R . . . .
C181 C -0.1340(3) 1.3625(3) 0.3829(2) 0.0383(13) Uani 1 1 d . . . . .
H181 H -0.104775 1.413133 0.379178 0.046 Uiso 1 1 calc R . . . .
C182 C -0.0787(2) 1.3166(2) 0.3861(2) 0.0333(12) Uani 1 1 d . . . . .
H18C H -0.108190 1.265906 0.387813 0.040 Uiso 1 1 calc R . . . .
H18D H -0.053549 1.314836 0.350136 0.040 Uiso 1 1 calc R . . . .
C183 C -0.0180(2) 1.3450(2) 0.43722(19) 0.0257(11) Uani 1 1 d . . . . .
H183 H 0.008267 1.306622 0.438627 0.031 Uiso 1 1 calc R . . . .
C184 C -0.1928(3) 1.3289(3) 0.3305(2) 0.0687(19) Uani 1 1 d . . . . .
H18E H -0.167100 1.328532 0.295217 0.103 Uiso 1 1 calc GR . . . .
H18F H -0.228301 1.357996 0.329403 0.103 Uiso 1 1 calc GR . . . .
H18G H -0.220626 1.278623 0.333082 0.103 Uiso 1 1 calc GR . . . .
C186 C 0.1141(2) 1.4122(2) 0.42927(18) 0.0220(10) Uani 1 1 d . . . . .
C189 C 0.2383(2) 1.4842(2) 0.4116(2) 0.0298(12) Uani 1 1 d . . . . .
C190 C 0.2666(2) 1.5637(2) 0.4027(2) 0.0422(14) Uani 1 1 d . . . . .
H19A H 0.238979 1.568874 0.367917 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.320977 1.576298 0.398429 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.257851 1.596536 0.436235 0.063 Uiso 1 1 calc GR . . . .
C191 C 0.2469(2) 1.4318(2) 0.3587(2) 0.0393(13) Uani 1 1 d . . . . .
H19D H 0.223381 1.381199 0.363116 0.059 Uiso 1 1 calc GR . . . .
H19E H 0.300887 1.439214 0.354367 0.059 Uiso 1 1 calc GR . . . .
H19F H 0.221922 1.441058 0.324303 0.059 Uiso 1 1 calc GR . . . .
C192 C 0.2805(3) 1.4767(3) 0.4665(2) 0.0525(16) Uani 1 1 d . . . . .
H19G H 0.263659 1.502409 0.500229 0.079 Uiso 1 1 calc GR . . . .
H19H H 0.335139 1.498149 0.465873 0.079 Uiso 1 1 calc GR . . . .
H19I H 0.269663 1.424778 0.468571 0.079 Uiso 1 1 calc GR . . . .
O66 O 0.34025(15) 0.89109(15) 0.79865(13) 0.0276(7) Uani 1 1 d . . . . .
O68 O 0.22901(16) 0.91497(16) 0.79062(14) 0.0379(8) Uani 1 1 d . . . . .
O78 O 0.50248(15) 0.98001(15) 0.76043(12) 0.0255(7) Uani 1 1 d . . . . .
O83 O 0.34743(14) 0.89680(13) 0.63050(12) 0.0229(7) Uani 1 1 d . . . . .
O93 O 0.63269(15) 0.95998(14) 0.64675(13) 0.0282(8) Uani 1 1 d . . . . .
O98 O 0.65467(16) 0.81581(15) 0.80696(13) 0.0323(8) Uani 1 1 d . . . . .
O108 O 0.50355(16) 0.72275(14) 0.70707(12) 0.0283(7) Uani 1 1 d . . . . .
O113 O 0.64091(15) 0.54442(14) 0.76776(12) 0.0255(7) Uani 1 1 d . . . . .
O123 O 0.52947(16) 0.63843(15) 0.89583(13) 0.0331(8) Uani 1 1 d . . . . .
O124 O 0.50947(15) 0.52473(14) 0.91600(12) 0.0242(7) Uani 1 1 d . . . . .
N76 N 0.41388(17) 1.04049(16) 0.77393(14) 0.0187(8) Uani 1 1 d . . . . .
H76 H 0.382928 1.060402 0.757655 0.022 Uiso 1 1 calc R . . . .
N81 N 0.47078(17) 0.96185(17) 0.64149(14) 0.0182(8) Uani 1 1 d . . . . .
H81 H 0.516407 0.964988 0.630944 0.022 Uiso 1 1 calc R . . . .
N91 N 0.55627(17) 0.84621(17) 0.64295(14) 0.0192(8) Uani 1 1 d . . . . .
H91 H 0.541321 0.809904 0.661620 0.023 Uiso 1 1 calc R . . . .
N96 N 0.60488(19) 0.89259(17) 0.76753(15) 0.0256(9) Uani 1 1 d . . . . .
H96 H 0.571405 0.917244 0.769131 0.031 Uiso 1 1 calc R . . . .
N106 N 0.49665(18) 0.71190(17) 0.80087(15) 0.0231(9) Uani 1 1 d . . . . .
H106 H 0.497754 0.683806 0.826332 0.028 Uiso 1 1 calc R . . . .
N111 N 0.62169(18) 0.65546(17) 0.77425(15) 0.0221(9) Uani 1 1 d . . . . .
H111 H 0.642251 0.702924 0.785963 0.027 Uiso 1 1 calc R . . . .
N121 N 0.62599(18) 0.58817(16) 0.90313(14) 0.0208(8) Uani 1 1 d . . . . .
H121 H 0.638617 0.548527 0.906907 0.025 Uiso 1 1 calc R . . . .
C65 C 0.3093(3) 0.8272(2) 0.75390(18) 0.0319(12) Uani 1 1 d . . . . .
H65A H 0.287156 0.841127 0.720581 0.048 Uiso 1 1 calc GR . . . .
H65B H 0.270000 0.790994 0.768483 0.048 Uiso 1 1 calc GR . . . .
H65C H 0.349849 0.806046 0.742218 0.048 Uiso 1 1 calc GR . . . .
C67 C 0.2936(2) 0.9334(2) 0.81082(19) 0.0235(11) Uani 1 1 d . . . . .
C69 C 0.3334(2) 1.0049(2) 0.85192(19) 0.0220(10) Uani 1 1 d . . . . .
H69 H 0.339114 0.993496 0.891333 0.026 Uiso 1 1 calc R . . . .
C70 C 0.2831(2) 1.0548(2) 0.85402(18) 0.0235(10) Uani 1 1 d . . . . .
H70A H 0.235760 1.032448 0.870308 0.028 Uiso 1 1 calc R . . . .
H70B H 0.269310 1.060386 0.814337 0.028 Uiso 1 1 calc R . . . .
C71 C 0.3232(2) 1.1303(2) 0.89089(19) 0.0268(11) Uani 1 1 d . . . . .
H71A H 0.290181 1.162469 0.889388 0.032 Uiso 1 1 calc R . . . .
H71B H 0.331417 1.125262 0.931529 0.032 Uiso 1 1 calc R . . . .
C72 C 0.3988(2) 1.1658(2) 0.87068(19) 0.0266(11) Uani 1 1 d . . . . .
H72 H 0.389335 1.170658 0.829693 0.032 Uiso 1 1 calc R . . . .
C73 C 0.4500(2) 1.1163(2) 0.87230(18) 0.0230(10) Uani 1 1 d . . . . .
H73A H 0.461073 1.111987 0.912775 0.028 Uiso 1 1 calc R . . . .
H73B H 0.498667 1.139168 0.857904 0.028 Uiso 1 1 calc R . . . .
C74 C 0.4137(2) 1.0392(2) 0.83561(18) 0.0192(10) Uani 1 1 d . . . . .
H74 H 0.445700 1.007718 0.844788 0.023 Uiso 1 1 calc R . . . .
C75 C 0.4378(3) 1.2422(2) 0.90618(19) 0.0381(13) Uani 1 1 d . . . . .
H75A H 0.404886 1.273639 0.903377 0.057 Uiso 1 1 calc GR . . . .
H75B H 0.485968 1.263215 0.891268 0.057 Uiso 1 1 calc GR . . . .
H75C H 0.447389 1.238844 0.946643 0.057 Uiso 1 1 calc GR . . . .
C77 C 0.4599(2) 1.0122(2) 0.74139(18) 0.0190(10) Uani 1 1 d . . . . .
C79 C 0.4585(2) 1.02402(19) 0.67927(17) 0.0159(9) Uani 1 1 d . . . . .
H79 H 0.408380 1.029968 0.666790 0.019 Uiso 1 1 calc R . . . .
C80 C 0.5221(2) 1.09399(19) 0.67691(18) 0.0254(11) Uani 1 1 d . . . . .
H80A H 0.571176 1.088052 0.689234 0.038 Uiso 1 1 calc GR . . . .
H80B H 0.513769 1.135607 0.702663 0.038 Uiso 1 1 calc GR . . . .
H80C H 0.522035 1.102935 0.637312 0.038 Uiso 1 1 calc GR . . . .
C82 C 0.4139(2) 0.8994(2) 0.62214(17) 0.0180(10) Uani 1 1 d . . . . .
C84 C 0.4328(2) 0.8363(2) 0.58742(18) 0.0183(10) Uani 1 1 d . . . . .
H84 H 0.413174 0.833772 0.546638 0.022 Uiso 1 1 calc R . . . .
C85 C 0.3872(2) 0.76389(19) 0.60404(19) 0.0221(10) Uani 1 1 d . . . . .
H85A H 0.405700 0.762134 0.643702 0.027 Uiso 1 1 calc R . . . .
H85B H 0.332933 0.761622 0.603341 0.027 Uiso 1 1 calc R . . . .
C86 C 0.3958(2) 0.6985(2) 0.5621(2) 0.0311(12) Uani 1 1 d . . . . .
H86A H 0.367913 0.652799 0.574338 0.037 Uiso 1 1 calc R . . . .
H86B H 0.372745 0.697982 0.523165 0.037 Uiso 1 1 calc R . . . .
C87 C 0.4783(2) 0.7004(2) 0.55886(19) 0.0248(11) Uani 1 1 d . . . . .
H87 H 0.499606 0.696902 0.597699 0.030 Uiso 1 1 calc R . . . .
C88 C 0.5242(2) 0.7740(2) 0.54405(18) 0.0246(11) Uani 1 1 d . . . . .
H88A H 0.578312 0.775789 0.544734 0.030 Uiso 1 1 calc R . . . .
H88B H 0.506217 0.776403 0.504419 0.030 Uiso 1 1 calc R . . . .
C89 C 0.5170(2) 0.8408(2) 0.58604(17) 0.0196(10) Uani 1 1 d . . . . .
H89 H 0.542555 0.885586 0.570810 0.024 Uiso 1 1 calc R . . . .
C90 C 0.4892(3) 0.6378(2) 0.5144(2) 0.0437(14) Uani 1 1 d . . . . .
H90A H 0.473207 0.643057 0.475555 0.066 Uiso 1 1 calc GR . . . .
H90B H 0.458457 0.590828 0.522113 0.066 Uiso 1 1 calc GR . . . .
H90C H 0.542795 0.639523 0.517146 0.066 Uiso 1 1 calc GR . . . .
C92 C 0.6147(2) 0.9052(2) 0.66762(19) 0.0206(10) Uani 1 1 d . . . . .
C94 C 0.6562(2) 0.8985(2) 0.7226(2) 0.0272(11) Uani 1 1 d . . . . .
H94 H 0.671079 0.852326 0.714817 0.033 Uiso 1 1 calc R . . . .
C95 C 0.7273(2) 0.9614(2) 0.7419(3) 0.0583(18) Uani 1 1 d . . . . .
H95A H 0.714026 1.007277 0.750344 0.087 Uiso 1 1 calc GR . . . .
H95B H 0.761019 0.963636 0.711162 0.087 Uiso 1 1 calc GR . . . .
H95C H 0.753129 0.954054 0.776706 0.087 Uiso 1 1 calc GR . . . .
C97 C 0.6078(2) 0.8501(2) 0.80652(19) 0.0266(11) Uani 1 1 d . . . . .
C99 C 0.5462(2) 0.8439(2) 0.84648(19) 0.0302(12) Uani 1 1 d . . . . .
H99 H 0.531449 0.890213 0.850805 0.036 Uiso 1 1 calc R . . . .
C100 C 0.5719(3) 0.8353(2) 0.9063(2) 0.0433(14) Uani 1 1 d . . . . .
H10A H 0.589044 0.790939 0.903048 0.052 Uiso 1 1 calc R . . . .
H10B H 0.615486 0.878075 0.923647 0.052 Uiso 1 1 calc R . . . .
C101 C 0.5101(3) 0.8292(3) 0.9446(2) 0.0560(17) Uani 1 1 d . . . . .
H10C H 0.494730 0.874664 0.949648 0.067 Uiso 1 1 calc R . . . .
H10D H 0.528949 0.823583 0.983081 0.067 Uiso 1 1 calc R . . . .
C102 C 0.4400(3) 0.7626(3) 0.9192(2) 0.0481(16) Uani 1 1 d . . . . .
H102 H 0.455774 0.716945 0.916125 0.058 Uiso 1 1 calc R . . . .
C103 C 0.4133(3) 0.7696(3) 0.8588(2) 0.0407(14) Uani 1 1 d . . . . .
H10E H 0.391913 0.811419 0.861989 0.049 Uiso 1 1 calc R . . . .
H10F H 0.372064 0.724735 0.841318 0.049 Uiso 1 1 calc R . . . .
C104 C 0.4768(2) 0.7811(2) 0.81812(19) 0.0282(11) Uani 1 1 d . . . . .
H104 H 0.456971 0.794348 0.782514 0.034 Uiso 1 1 calc R . . . .
C105 C 0.3759(3) 0.7565(3) 0.9569(2) 0.076(2) Uani 1 1 d . . . . .
H10G H 0.357444 0.799351 0.958296 0.113 Uiso 1 1 calc GR . . . .
H10H H 0.394236 0.754087 0.996039 0.113 Uiso 1 1 calc GR . . . .
H10I H 0.334539 0.711979 0.940978 0.113 Uiso 1 1 calc GR . . . .
C107 C 0.5129(2) 0.6916(2) 0.74707(18) 0.0214(10) Uani 1 1 d . . . . .
C109 C 0.5496(2) 0.6300(2) 0.73937(19) 0.0245(11) Uani 1 1 d . . . . .
H109 H 0.516666 0.588425 0.754850 0.029 Uiso 1 1 calc R . . . .
C110 C 0.5550(3) 0.6022(3) 0.67611(19) 0.0431(14) Uani 1 1 d . . . . .
H11D H 0.595220 0.638023 0.661990 0.065 Uiso 1 1 calc GR . . . .
H11E H 0.506459 0.595201 0.653634 0.065 Uiso 1 1 calc GR . . . .
H11F H 0.566683 0.555437 0.671935 0.065 Uiso 1 1 calc GR . . . .
C112 C 0.6589(2) 0.6102(2) 0.78970(18) 0.0201(10) Uani 1 1 d . . . . .
C114 C 0.7203(2) 0.6440(2) 0.83884(19) 0.0254(11) Uani 1 1 d . . . . .
H114 H 0.749150 0.693530 0.832372 0.030 Uiso 1 1 calc R . . . .
C115 C 0.7768(2) 0.5992(2) 0.84180(19) 0.0253(11) Uani 1 1 d . . . . .
H11G H 0.748677 0.548351 0.844329 0.030 Uiso 1 1 calc R . . . .
H11H H 0.801997 0.597499 0.805876 0.030 Uiso 1 1 calc R . . . .
C116 C 0.8364(2) 0.6311(2) 0.8929(2) 0.0351(12) Uani 1 1 d . . . . .
H11I H 0.867512 0.680412 0.888930 0.042 Uiso 1 1 calc R . . . .
H11J H 0.870318 0.599730 0.893840 0.042 Uiso 1 1 calc R . . . .
C117 C 0.7997(3) 0.6366(2) 0.9492(2) 0.0402(13) Uani 1 1 d . . . . .
H117 H 0.770014 0.586104 0.952880 0.048 Uiso 1 1 calc R . . . .
C118 C 0.7454(2) 0.6821(2) 0.9482(2) 0.0362(12) Uani 1 1 d . . . . .
H11K H 0.774675 0.733328 0.947705 0.043 Uiso 1 1 calc R . . . .
H11L H 0.720024 0.682085 0.984041 0.043 Uiso 1 1 calc R . . . .
C119 C 0.6852(2) 0.6545(2) 0.8964(2) 0.0258(11) Uani 1 1 d . . . . .
H119 H 0.659768 0.693519 0.895214 0.031 Uiso 1 1 calc R . . . .
C120 C 0.8582(3) 0.6692(3) 1.0026(2) 0.0622(17) Uani 1 1 d . . . . .
H12D H 0.882179 0.721371 1.003150 0.093 Uiso 1 1 calc GR . . . .
H12E H 0.897097 0.643592 1.001038 0.093 Uiso 1 1 calc GR . . . .
H12F H 0.832760 0.663535 1.037560 0.093 Uiso 1 1 calc GR . . . .
C122 C 0.5540(2) 0.5873(2) 0.90354(19) 0.0240(11) Uani 1 1 d . . . . .
C125 C 0.4275(2) 0.5145(2) 0.9218(2) 0.0312(12) Uani 1 1 d . . . . .
C126 C 0.4182(3) 0.5675(2) 0.9745(2) 0.0451(14) Uani 1 1 d . . . . .
H12G H 0.448323 0.562935 1.008361 0.068 Uiso 1 1 calc GR . . . .
H12H H 0.364616 0.555744 0.981362 0.068 Uiso 1 1 calc GR . . . .
H12I H 0.435764 0.617712 0.967725 0.068 Uiso 1 1 calc GR . . . .
C127 C 0.3991(2) 0.4369(2) 0.9301(2) 0.0430(14) Uani 1 1 d . . . . .
H12J H 0.403881 0.403754 0.895286 0.064 Uiso 1 1 calc GR . . . .
H12K H 0.345708 0.425885 0.937468 0.064 Uiso 1 1 calc GR . . . .
H12L H 0.429175 0.430255 0.963106 0.064 Uiso 1 1 calc GR . . . .
C128 C 0.3874(2) 0.5235(3) 0.8673(2) 0.0451(14) Uani 1 1 d . . . . .
H12M H 0.404157 0.574964 0.863326 0.068 Uiso 1 1 calc GR . . . .
H12N H 0.332488 0.508290 0.869263 0.068 Uiso 1 1 calc GR . . . .
H12O H 0.399690 0.493073 0.833840 0.068 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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'
N N 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0090 0.0050 '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
C3 O2 C1 114.8(3) . . ?
C58 O60 C61 119.1(3) . . ?
C10 N12 H12 119.4 . . ?
C13 N12 H12 119.4 . . ?
C13 N12 C10 121.2(3) . . ?
C15 N17 H17 119.3 . . ?
C18 N17 H17 119.3 . . ?
C18 N17 C15 121.4(3) . . ?
C21 N27 H27 119.0 . . ?
C28 N27 H27 119.0 . . ?
C28 N27 C21 121.9(3) . . ?
C30 N32 H32 119.5 . . ?
C33 N32 H32 119.5 . . ?
C33 N32 C30 121.0(3) . . ?
C40 N42 H42 119.2 . . ?
C43 N42 H42 119.2 . . ?
C43 N42 C40 121.7(3) . . ?
C45 N47 H47 119.1 . . ?
C48 N47 H47 119.1 . . ?
C48 N47 C45 121.7(3) . . ?
C55 N57 H57 119.7 . . ?
C58 N57 H57 119.7 . . ?
C58 N57 C55 120.6(3) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C3 C5 113.5(4) . . ?
O4 C3 O2 122.7(4) . . ?
O4 C3 C5 123.8(4) . . ?
C3 C5 H5 107.0 . . ?
C3 C5 C6 110.9(3) . . ?
C3 C5 C10 110.7(3) . . ?
C6 C5 H5 107.0 . . ?
C6 C5 C10 113.7(3) . . ?
C10 C5 H5 107.0 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.6(3) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.6(4) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8 107.9 . . ?
C7 C8 C9 109.3(3) . . ?
C9 C8 H8 107.9 . . ?
C11 C8 C7 111.6(4) . . ?
C11 C8 H8 107.9 . . ?
C11 C8 C9 112.0(3) . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.5(3) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N12 C10 C5 111.3(3) . . ?
N12 C10 C9 111.0(3) . . ?
N12 C10 H10 107.8 . . ?
C5 C10 H10 107.8 . . ?
C9 C10 C5 111.2(3) . . ?
C9 C10 H10 107.8 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O14 C13 N12 124.7(4) . . ?
O14 C13 C15 120.1(4) . . ?
N12 C13 C15 115.0(3) . . ?
N17 C15 C13 109.5(3) . . ?
N17 C15 H15 109.1 . . ?
N17 C15 C16 110.5(3) . . ?
C13 C15 H15 109.1 . . ?
C16 C15 C13 109.6(3) . . ?
C16 C15 H15 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O19 C18 N17 123.0(4) . . ?
O19 C18 C20 118.8(4) . . ?
N17 C18 C20 118.1(3) . . ?
C18 C20 H20 105.5 . . ?
C21 C20 C18 116.7(3) . . ?
C21 C20 H20 105.5 . . ?
C21 C20 C26 111.2(3) . . ?
C26 C20 C18 111.6(3) . . ?
C26 C20 H20 105.5 . . ?
N27 C21 C20 113.6(3) . . ?
N27 C21 H21 107.6 . . ?
N27 C21 C22 111.6(3) . . ?
C20 C21 H21 107.6 . . ?
C20 C21 C22 108.5(3) . . ?
C22 C21 H21 107.6 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.2(3) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23 108.4 . . ?
C22 C23 C24 110.4(4) . . ?
C22 C23 C25 108.6(3) . . ?
C24 C23 H23 108.4 . . ?
C25 C23 H23 108.4 . . ?
C25 C23 C24 112.4(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.0 . . ?
C23 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C23 113.0(3) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C20 C26 H26A 109.6 . . ?
C20 C26 H26B 109.6 . . ?
C25 C26 C20 110.1(3) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
O29 C28 N27 123.0(4) . . ?
O29 C28 C30 122.3(4) . . ?
N27 C28 C30 114.7(3) . . ?
N32 C30 C28 108.7(3) . . ?
N32 C30 H30 108.5 . . ?
N32 C30 C31 111.4(4) . . ?
C28 C30 H30 108.5 . . ?
C28 C30 C31 111.1(3) . . ?
C31 C30 H30 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O34 C33 N32 121.6(4) . . ?
O34 C33 C35 122.8(4) . . ?
N32 C33 C35 115.5(4) . . ?
C33 C35 H35 107.8 . . ?
C33 C35 C36 112.7(4) . . ?
C33 C35 C40 109.3(4) . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C40 111.1(4) . . ?
C40 C35 H35 107.8 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C35 C36 C37 109.6(4) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 C36 112.3(4) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C37 C38 H38 108.0 . . ?
C37 C38 C39 111.1(4) . . ?
C37 C38 C41 112.0(5) . . ?
C39 C38 H38 108.0 . . ?
C39 C38 C41 109.7(4) . . ?
C41 C38 H38 108.0 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C38 112.8(4) . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
N42 C40 C35 109.9(3) . . ?
N42 C40 C39 113.3(3) . . ?
N42 C40 H40 107.5 . . ?
C35 C40 H40 107.5 . . ?
C39 C40 C35 110.8(4) . . ?
C39 C40 H40 107.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O44 C43 N42 123.7(4) . . ?
O44 C43 C45 121.6(4) . . ?
N42 C43 C45 114.7(3) . . ?
N47 C45 C43 105.4(3) . . ?
N47 C45 H45 109.0 . . ?
N47 C45 C46 112.5(3) . . ?
C43 C45 H45 109.0 . . ?
C46 C45 C43 111.7(3) . . ?
C46 C45 H45 109.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O49 C48 N47 121.0(4) . . ?
O49 C48 C50 123.5(3) . . ?
N47 C48 C50 115.4(4) . . ?
C48 C50 H50 107.5 . . ?
C48 C50 C55 107.8(3) . . ?
C51 C50 C48 112.0(4) . . ?
C51 C50 H50 107.5 . . ?
C51 C50 C55 114.2(3) . . ?
C55 C50 H50 107.5 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 C50 111.3(4) . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C51 C52 C53 111.7(4) . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C52 C53 H53 108.2 . . ?
C54 C53 C52 109.8(4) . . ?
C54 C53 H53 108.2 . . ?
C56 C53 C52 109.9(4) . . ?
C56 C53 H53 108.2 . . ?
C56 C53 C54 112.5(4) . . ?
C53 C54 H54A 108.5 . . ?
C53 C54 H54B 108.5 . . ?
C53 C54 C55 115.0(4) . . ?
H54A C54 H54B 107.5 . . ?
C55 C54 H54A 108.5 . . ?
C55 C54 H54B 108.5 . . ?
N57 C55 C50 113.3(4) . . ?
N57 C55 C54 112.0(3) . . ?
N57 C55 H55 107.4 . . ?
C50 C55 H55 107.4 . . ?
C54 C55 C50 108.9(4) . . ?
C54 C55 H55 107.4 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O59 C58 O60 124.7(4) . . ?
O59 C58 N57 123.8(4) . . ?
N57 C58 O60 111.5(3) . . ?
O60 C61 C62 109.5(4) . . ?
O60 C61 C63 102.5(3) . . ?
O60 C61 C64 109.7(4) . . ?
C63 C61 C62 110.5(4) . . ?
C63 C61 C64 110.0(4) . . ?
C64 C61 C62 114.0(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C131 O130 C129 114.5(3) . . ?
C186 O188 C189 118.9(3) . . ?
C138 N140 H140 118.8 . . ?
C141 N140 H140 118.8 . . ?
C141 N140 C138 122.5(3) . . ?
C143 N145 H145 118.8 . . ?
C146 N145 H145 118.8 . . ?
C146 N145 C143 122.4(3) . . ?
C153 N155 H155 118.6 . . ?
C156 N155 H155 118.6 . . ?
C156 N155 C153 122.9(3) . . ?
C158 N160 H160 119.2 . . ?
C161 N160 H160 119.2 . . ?
C161 N160 C158 121.6(3) . . ?
C168 N170 H170 119.5 . . ?
C171 N170 H170 119.5 . . ?
C171 N170 C168 120.9(3) . . ?
C173 N175 H175 118.7 . . ?
C176 N175 H175 118.7 . . ?
C176 N175 C173 122.6(3) . . ?
C183 N185 H185 120.5 . . ?
C186 N185 H185 120.5 . . ?
C186 N185 C183 119.0(3) . . ?
O130 C129 H12A 109.5 . . ?
O130 C129 H12B 109.5 . . ?
O130 C129 H12C 109.5 . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
O130 C131 C133 111.5(3) . . ?
O132 C131 O130 122.8(4) . . ?
O132 C131 C133 125.7(4) . . ?
C131 C133 H133 107.3 . . ?
C131 C133 C134 109.3(3) . . ?
C131 C133 C138 112.5(3) . . ?
C134 C133 H133 107.3 . . ?
C138 C133 H133 107.3 . . ?
C138 C133 C134 112.9(3) . . ?
C133 C134 H13A 109.1 . . ?
C133 C134 H13B 109.1 . . ?
H13A C134 H13B 107.8 . . ?
C135 C134 C133 112.7(3) . . ?
C135 C134 H13A 109.1 . . ?
C135 C134 H13B 109.1 . . ?
C134 C135 H13C 109.1 . . ?
C134 C135 H13D 109.1 . . ?
C134 C135 C136 112.5(4) . . ?
H13C C135 H13D 107.8 . . ?
C136 C135 H13C 109.1 . . ?
C136 C135 H13D 109.1 . . ?
C135 C136 H136 108.4 . . ?
C137 C136 C135 107.4(3) . . ?
C137 C136 H136 108.4 . . ?
C139 C136 C135 110.9(4) . . ?
C139 C136 H136 108.4 . . ?
C139 C136 C137 113.2(4) . . ?
C136 C137 H13E 108.8 . . ?
C136 C137 H13F 108.8 . . ?
H13E C137 H13F 107.7 . . ?
C138 C137 C136 113.9(3) . . ?
C138 C137 H13E 108.8 . . ?
C138 C137 H13F 108.8 . . ?
N140 C138 C133 111.6(3) . . ?
N140 C138 C137 112.0(3) . . ?
N140 C138 H138 107.2 . . ?
C133 C138 H138 107.2 . . ?
C137 C138 C133 111.4(3) . . ?
C137 C138 H138 107.2 . . ?
C136 C139 H13G 109.5 . . ?
C136 C139 H13H 109.5 . . ?
C136 C139 H13I 109.5 . . ?
H13G C139 H13H 109.5 . . ?
H13G C139 H13I 109.5 . . ?
H13H C139 H13I 109.5 . . ?
O142 C141 N140 123.1(4) . . ?
O142 C141 C143 121.3(3) . . ?
N140 C141 C143 115.6(3) . . ?
N145 C143 C141 109.7(3) . . ?
N145 C143 H143 109.4 . . ?
N145 C143 C144 108.9(3) . . ?
C141 C143 H143 109.4 . . ?
C144 C143 C141 110.0(3) . . ?
C144 C143 H143 109.4 . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14B 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
O147 C146 N145 122.5(4) . . ?
O147 C146 C148 117.6(4) . . ?
N145 C146 C148 119.8(3) . . ?
C146 C148 H148 105.4 . . ?
C146 C148 C153 116.2(3) . . ?
C149 C148 C146 112.4(3) . . ?
C149 C148 H148 105.4 . . ?
C149 C148 C153 111.0(3) . . ?
C153 C148 H148 105.4 . . ?
C148 C149 H14D 109.4 . . ?
C148 C149 H14E 109.4 . . ?
C148 C149 C150 111.4(3) . . ?
H14D C149 H14E 108.0 . . ?
C150 C149 H14D 109.4 . . ?
C150 C149 H14E 109.4 . . ?
C149 C150 H15A 109.3 . . ?
C149 C150 H15B 109.3 . . ?
C149 C150 C151 111.7(3) . . ?
H15A C150 H15B 107.9 . . ?
C151 C150 H15A 109.3 . . ?
C151 C150 H15B 109.3 . . ?
C150 C151 H151 108.1 . . ?
C152 C151 C150 109.6(3) . . ?
C152 C151 H151 108.1 . . ?
C154 C151 C150 110.5(4) . . ?
C154 C151 H151 108.1 . . ?
C154 C151 C152 112.4(4) . . ?
C151 C152 H15C 108.8 . . ?
C151 C152 H15D 108.8 . . ?
H15C C152 H15D 107.7 . . ?
C153 C152 C151 113.9(3) . . ?
C153 C152 H15C 108.8 . . ?
C153 C152 H15D 108.8 . . ?
N155 C153 C148 112.3(3) . . ?
N155 C153 C152 111.5(3) . . ?
N155 C153 H153 108.0 . . ?
C148 C153 H153 108.0 . . ?
C152 C153 C148 109.0(3) . . ?
C152 C153 H153 108.0 . . ?
C151 C154 H15E 109.5 . . ?
C151 C154 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
H15E C154 H15F 109.5 . . ?
H15E C154 H15G 109.5 . . ?
H15F C154 H15G 109.5 . . ?
O157 C156 N155 122.6(4) . . ?
O157 C156 C158 120.2(4) . . ?
N155 C156 C158 117.2(3) . . ?
N160 C158 C156 110.1(3) . . ?
N160 C158 H158 107.0 . . ?
N160 C158 C159 113.8(4) . . ?
C156 C158 H158 107.0 . . ?
C159 C158 C156 111.7(3) . . ?
C159 C158 H158 107.0 . . ?
C158 C159 H15H 109.5 . . ?
C158 C159 H15I 109.5 . . ?
C158 C159 H15J 109.5 . . ?
H15H C159 H15I 109.5 . . ?
H15H C159 H15J 109.5 . . ?
H15I C159 H15J 109.5 . . ?
O162 C161 N160 122.8(4) . . ?
O162 C161 C163 121.4(4) . . ?
N160 C161 C163 115.7(3) . . ?
C161 C163 H163 107.5 . . ?
C161 C163 C168 109.2(4) . . ?
C164 C163 C161 112.5(4) . . ?
C164 C163 H163 107.5 . . ?
C164 C163 C168 112.3(4) . . ?
C168 C163 H163 107.5 . . ?
C163 C164 H16D 109.5 . . ?
C163 C164 H16E 109.5 . . ?
H16D C164 H16E 108.1 . . ?
C165 C164 C163 110.9(4) . . ?
C165 C164 H16D 109.5 . . ?
C165 C164 H16E 109.5 . . ?
C164 C165 H16F 109.4 . . ?
C164 C165 H16G 109.4 . . ?
H16F C165 H16G 108.0 . . ?
C166 C165 C164 111.0(4) . . ?
C166 C165 H16F 109.4 . . ?
C166 C165 H16G 109.4 . . ?
C165 C166 H166 107.4 . . ?
C165 C166 C167 110.5(4) . . ?
C165 C166 C169 115.0(5) . . ?
C167 C166 H166 107.4 . . ?
C169 C166 H166 107.4 . . ?
C169 C166 C167 108.8(4) . . ?
C166 C167 H16H 108.8 . . ?
C166 C167 H16I 108.8 . . ?
H16H C167 H16I 107.7 . . ?
C168 C167 C166 113.8(4) . . ?
C168 C167 H16H 108.8 . . ?
C168 C167 H16I 108.8 . . ?
N170 C168 C163 111.3(3) . . ?
N170 C168 C167 111.3(3) . . ?
N170 C168 H168 108.0 . . ?
C163 C168 H168 108.0 . . ?
C167 C168 C163 109.9(4) . . ?
C167 C168 H168 108.0 . . ?
C166 C169 H16J 109.5 . . ?
C166 C169 H16K 109.5 . . ?
C166 C169 H16L 109.5 . . ?
H16J C169 H16K 109.5 . . ?
H16J C169 H16L 109.5 . . ?
H16K C169 H16L 109.5 . . ?
O172 C171 N170 124.2(4) . . ?
O172 C171 C173 120.8(4) . . ?
N170 C171 C173 115.0(3) . . ?
N175 C173 C171 106.5(3) . . ?
N175 C173 H173 108.3 . . ?
N175 C173 C174 113.9(3) . . ?
C171 C173 H173 108.3 . . ?
C174 C173 C171 111.3(3) . . ?
C174 C173 H173 108.3 . . ?
C173 C174 H17A 109.5 . . ?
C173 C174 H17B 109.5 . . ?
C173 C174 H17C 109.5 . . ?
H17A C174 H17B 109.5 . . ?
H17A C174 H17C 109.5 . . ?
H17B C174 H17C 109.5 . . ?
O177 C176 N175 121.8(4) . . ?
O177 C176 C178 122.8(3) . . ?
N175 C176 C178 115.3(3) . . ?
C176 C178 H178 107.8 . . ?
C176 C178 C179 112.3(3) . . ?
C176 C178 C183 109.2(3) . . ?
C179 C178 H178 107.8 . . ?
C179 C178 C183 111.7(3) . . ?
C183 C178 H178 107.8 . . ?
C178 C179 H17D 109.3 . . ?
C178 C179 H17E 109.3 . . ?
H17D C179 H17E 107.9 . . ?
C180 C179 C178 111.7(4) . . ?
C180 C179 H17D 109.3 . . ?
C180 C179 H17E 109.3 . . ?
C179 C180 H18A 109.3 . . ?
C179 C180 H18B 109.3 . . ?
H18A C180 H18B 107.9 . . ?
C181 C180 C179 111.7(4) . . ?
C181 C180 H18A 109.3 . . ?
C181 C180 H18B 109.3 . . ?
C180 C181 H181 108.9 . . ?
C180 C181 C182 107.7(4) . . ?
C180 C181 C184 112.2(4) . . ?
C182 C181 H181 108.9 . . ?
C184 C181 H181 108.9 . . ?
C184 C181 C182 110.3(4) . . ?
C181 C182 H18C 108.6 . . ?
C181 C182 H18D 108.6 . . ?
H18C C182 H18D 107.6 . . ?
C183 C182 C181 114.6(4) . . ?
C183 C182 H18C 108.6 . . ?
C183 C182 H18D 108.6 . . ?
N185 C183 C178 112.5(3) . . ?
N185 C183 C182 111.7(3) . . ?
N185 C183 H183 107.2 . . ?
C178 C183 H183 107.2 . . ?
C182 C183 C178 110.7(4) . . ?
C182 C183 H183 107.2 . . ?
C181 C184 H18E 109.5 . . ?
C181 C184 H18F 109.5 . . ?
C181 C184 H18G 109.5 . . ?
H18E C184 H18F 109.5 . . ?
H18E C184 H18G 109.5 . . ?
H18F C184 H18G 109.5 . . ?
O187 C186 O188 125.9(4) . . ?
O187 C186 N185 123.4(4) . . ?
O188 C186 N185 110.7(3) . . ?
O188 C189 C190 102.0(3) . . ?
O188 C189 C191 110.2(4) . . ?
O188 C189 C192 111.9(4) . . ?
C191 C189 C190 110.4(4) . . ?
C191 C189 C192 112.7(4) . . ?
C192 C189 C190 109.2(4) . . ?
C189 C190 H19A 109.5 . . ?
C189 C190 H19B 109.5 . . ?
C189 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C189 C191 H19D 109.5 . . ?
C189 C191 H19E 109.5 . . ?
C189 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C189 C192 H19G 109.5 . . ?
C189 C192 H19H 109.5 . . ?
C189 C192 H19I 109.5 . . ?
H19G C192 H19H 109.5 . . ?
H19G C192 H19I 109.5 . . ?
H19H C192 H19I 109.5 . . ?
C67 O66 C65 115.1(3) . . ?
C122 O124 C125 120.9(3) . . ?
C74 N76 H76 119.1 . . ?
C77 N76 H76 119.1 . . ?
C77 N76 C74 121.9(3) . . ?
C79 N81 H81 119.1 . . ?
C82 N81 H81 119.1 . . ?
C82 N81 C79 121.7(3) . . ?
C89 N91 H91 118.9 . . ?
C92 N91 H91 118.9 . . ?
C92 N91 C89 122.2(3) . . ?
C94 N96 H96 119.4 . . ?
C97 N96 H96 119.4 . . ?
C97 N96 C94 121.1(3) . . ?
C104 N106 H106 119.5 . . ?
C107 N106 H106 119.5 . . ?
C107 N106 C104 121.0(3) . . ?
C109 N111 H111 118.5 . . ?
C112 N111 H111 118.5 . . ?
C112 N111 C109 123.0(3) . . ?
C119 N121 H121 119.5 . . ?
C122 N121 H121 119.5 . . ?
C122 N121 C119 121.1(3) . . ?
O66 C65 H65A 109.5 . . ?
O66 C65 H65B 109.5 . . ?
O66 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O66 C67 C69 112.3(4) . . ?
O68 C67 O66 122.4(4) . . ?
O68 C67 C69 125.3(4) . . ?
C67 C69 H69 107.5 . . ?
C67 C69 C74 111.0(3) . . ?
C70 C69 C67 108.9(3) . . ?
C70 C69 H69 107.5 . . ?
C70 C69 C74 114.0(3) . . ?
C74 C69 H69 107.5 . . ?
C69 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C69 C70 C71 111.2(3) . . ?
H70A C70 H70B 108.0 . . ?
C71 C70 H70A 109.4 . . ?
C71 C70 H70B 109.4 . . ?
C70 C71 H71A 109.2 . . ?
C70 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
C72 C71 C70 112.2(4) . . ?
C72 C71 H71A 109.2 . . ?
C72 C71 H71B 109.2 . . ?
C71 C72 H72 108.0 . . ?
C71 C72 C73 109.6(3) . . ?
C71 C72 C75 112.4(4) . . ?
C73 C72 H72 108.0 . . ?
C73 C72 C75 110.7(4) . . ?
C75 C72 H72 108.0 . . ?
C72 C73 H73A 109.1 . . ?
C72 C73 H73B 109.1 . . ?
C72 C73 C74 112.5(3) . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 H73A 109.1 . . ?
C74 C73 H73B 109.1 . . ?
N76 C74 C69 112.1(3) . . ?
N76 C74 C73 111.2(3) . . ?
N76 C74 H74 107.5 . . ?
C69 C74 H74 107.5 . . ?
C73 C74 C69 110.9(3) . . ?
C73 C74 H74 107.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O78 C77 N76 123.0(4) . . ?
O78 C77 C79 121.6(4) . . ?
N76 C77 C79 115.5(3) . . ?
N81 C79 C77 110.0(3) . . ?
N81 C79 H79 109.6 . . ?
N81 C79 C80 109.9(3) . . ?
C77 C79 H79 109.6 . . ?
C77 C79 C80 108.0(3) . . ?
C80 C79 H79 109.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O83 C82 N81 120.2(4) . . ?
O83 C82 C84 121.6(4) . . ?
N81 C82 C84 118.1(3) . . ?
C82 C84 H84 105.7 . . ?
C82 C84 C85 110.1(3) . . ?
C82 C84 C89 117.7(3) . . ?
C85 C84 H84 105.7 . . ?
C89 C84 H84 105.7 . . ?
C89 C84 C85 111.2(3) . . ?
C84 C85 H85A 109.6 . . ?
C84 C85 H85B 109.6 . . ?
H85A C85 H85B 108.1 . . ?
C86 C85 C84 110.4(3) . . ?
C86 C85 H85A 109.6 . . ?
C86 C85 H85B 109.6 . . ?
C85 C86 H86A 109.1 . . ?
C85 C86 H86B 109.1 . . ?
H86A C86 H86B 107.9 . . ?
C87 C86 C85 112.4(3) . . ?
C87 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
C86 C87 H87 108.2 . . ?
C86 C87 C88 109.9(3) . . ?
C86 C87 C90 113.7(4) . . ?
C88 C87 H87 108.2 . . ?
C90 C87 H87 108.2 . . ?
C90 C87 C88 108.5(4) . . ?
C87 C88 H88A 109.0 . . ?
C87 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C89 C88 C87 112.9(3) . . ?
C89 C88 H88A 109.0 . . ?
C89 C88 H88B 109.0 . . ?
N91 C89 C84 113.6(3) . . ?
N91 C89 C88 110.1(3) . . ?
N91 C89 H89 107.9 . . ?
C84 C89 C88 109.3(3) . . ?
C84 C89 H89 107.9 . . ?
C88 C89 H89 107.9 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O93 C92 N91 121.8(4) . . ?
O93 C92 C94 122.3(4) . . ?
N91 C92 C94 115.9(3) . . ?
N96 C94 C92 109.2(3) . . ?
N96 C94 H94 108.0 . . ?
N96 C94 C95 111.2(4) . . ?
C92 C94 H94 108.0 . . ?
C95 C94 C92 112.2(4) . . ?
C95 C94 H94 108.0 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O98 C97 N96 122.0(4) . . ?
O98 C97 C99 123.1(4) . . ?
N96 C97 C99 114.7(4) . . ?
C97 C99 H99 107.6 . . ?
C97 C99 C100 113.0(4) . . ?
C97 C99 C104 108.8(4) . . ?
C100 C99 H99 107.6 . . ?
C100 C99 C104 112.0(4) . . ?
C104 C99 H99 107.6 . . ?
C99 C100 H10A 109.2 . . ?
C99 C100 H10B 109.2 . . ?
H10A C100 H10B 107.9 . . ?
C101 C100 C99 111.8(4) . . ?
C101 C100 H10A 109.2 . . ?
C101 C100 H10B 109.2 . . ?
C100 C101 H10C 109.4 . . ?
C100 C101 H10D 109.4 . . ?
C100 C101 C102 111.3(4) . . ?
H10C C101 H10D 108.0 . . ?
C102 C101 H10C 109.4 . . ?
C102 C101 H10D 109.4 . . ?
C101 C102 H102 108.4 . . ?
C103 C102 C101 109.2(4) . . ?
C103 C102 H102 108.4 . . ?
C105 C102 C101 112.1(5) . . ?
C105 C102 H102 108.4 . . ?
C105 C102 C103 110.1(4) . . ?
C102 C103 H10E 108.8 . . ?
C102 C103 H10F 108.8 . . ?
C102 C103 C104 113.7(4) . . ?
H10E C103 H10F 107.7 . . ?
C104 C103 H10E 108.8 . . ?
C104 C103 H10F 108.8 . . ?
N106 C104 C99 111.4(3) . . ?
N106 C104 C103 109.9(3) . . ?
N106 C104 H104 108.1 . . ?
C99 C104 C103 111.0(4) . . ?
C99 C104 H104 108.1 . . ?
C103 C104 H104 108.1 . . ?
C102 C105 H10G 109.5 . . ?
C102 C105 H10H 109.5 . . ?
C102 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
O108 C107 N106 123.4(4) . . ?
O108 C107 C109 121.4(4) . . ?
N106 C107 C109 115.0(3) . . ?
N111 C109 C107 108.1(3) . . ?
N111 C109 H109 107.7 . . ?
N111 C109 C110 113.7(4) . . ?
C107 C109 H109 107.7 . . ?
C110 C109 C107 111.8(3) . . ?
C110 C109 H109 107.7 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
O113 C112 N111 122.6(4) . . ?
O113 C112 C114 122.2(3) . . ?
N111 C112 C114 115.0(4) . . ?
C112 C114 H114 107.7 . . ?
C112 C114 C115 112.3(3) . . ?
C112 C114 C119 110.2(3) . . ?
C115 C114 H114 107.7 . . ?
C115 C114 C119 111.0(3) . . ?
C119 C114 H114 107.7 . . ?
C114 C115 H11G 109.1 . . ?
C114 C115 H11H 109.1 . . ?
H11G C115 H11H 107.9 . . ?
C116 C115 C114 112.3(4) . . ?
C116 C115 H11G 109.1 . . ?
C116 C115 H11H 109.1 . . ?
C115 C116 H11I 109.5 . . ?
C115 C116 H11J 109.5 . . ?
C115 C116 C117 110.8(4) . . ?
H11I C116 H11J 108.1 . . ?
C117 C116 H11I 109.5 . . ?
C117 C116 H11J 109.5 . . ?
C116 C117 H117 108.0 . . ?
C116 C117 C120 112.8(4) . . ?
C118 C117 C116 110.7(4) . . ?
C118 C117 H117 108.0 . . ?
C118 C117 C120 109.1(4) . . ?
C120 C117 H117 108.0 . . ?
C117 C118 H11K 108.9 . . ?
C117 C118 H11L 108.9 . . ?
C117 C118 C119 113.2(4) . . ?
H11K C118 H11L 107.7 . . ?
C119 C118 H11K 108.9 . . ?
C119 C118 H11L 108.9 . . ?
N121 C119 C114 112.3(3) . . ?
N121 C119 C118 111.8(3) . . ?
N121 C119 H119 106.7 . . ?
C114 C119 H119 106.7 . . ?
C118 C119 C114 112.1(4) . . ?
C118 C119 H119 106.7 . . ?
C117 C120 H12D 109.5 . . ?
C117 C120 H12E 109.5 . . ?
C117 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
O123 C122 O124 122.6(4) . . ?
O123 C122 N121 124.9(4) . . ?
N121 C122 O124 112.5(3) . . ?
O124 C125 C126 109.9(4) . . ?
O124 C125 C127 103.2(3) . . ?
O124 C125 C128 110.8(4) . . ?
C127 C125 C126 110.8(4) . . ?
C127 C125 C128 110.1(4) . . ?
C128 C125 C126 111.8(4) . . ?
C125 C126 H12G 109.5 . . ?
C125 C126 H12H 109.5 . . ?
C125 C126 H12I 109.5 . . ?
H12G C126 H12H 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C125 C127 H12J 109.5 . . ?
C125 C127 H12K 109.5 . . ?
C125 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
C125 C128 H12M 109.5 . . ?
C125 C128 H12N 109.5 . . ?
C125 C128 H12O 109.5 . . ?
H12M C128 H12N 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C1 1.428(5) . ?
O2 C3 1.329(5) . ?
O4 C3 1.210(5) . ?
O14 C13 1.227(4) . ?
O19 C18 1.240(4) . ?
O29 C28 1.228(4) . ?
O34 C33 1.252(4) . ?
O44 C43 1.235(4) . ?
O49 C48 1.227(5) . ?
O59 C58 1.207(4) . ?
O60 C58 1.355(4) . ?
O60 C61 1.490(5) . ?
N12 H12 0.8800 . ?
N12 C10 1.474(5) . ?
N12 C13 1.331(5) . ?
N17 H17 0.8800 . ?
N17 C15 1.464(5) . ?
N17 C18 1.313(5) . ?
N27 H27 0.8800 . ?
N27 C21 1.461(5) . ?
N27 C28 1.351(5) . ?
N32 H32 0.8800 . ?
N32 C30 1.461(5) . ?
N32 C33 1.346(5) . ?
N42 H42 0.8800 . ?
N42 C40 1.469(5) . ?
N42 C43 1.341(5) . ?
N47 H47 0.8800 . ?
N47 C45 1.474(5) . ?
N47 C48 1.354(4) . ?
N57 H57 0.8800 . ?
N57 C55 1.439(5) . ?
N57 C58 1.347(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C5 1.518(6) . ?
C5 H5 1.0000 . ?
C5 C6 1.519(5) . ?
C5 C10 1.549(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.511(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.520(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.542(5) . ?
C8 C11 1.512(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.515(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C15 1.539(5) . ?
C15 H15 1.0000 . ?
C15 C16 1.511(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C20 1.539(5) . ?
C20 H20 1.0000 . ?
C20 C21 1.528(5) . ?
C20 C26 1.529(5) . ?
C21 H21 1.0000 . ?
C21 C22 1.543(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.513(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.535(6) . ?
C23 C25 1.521(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.514(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C30 1.529(6) . ?
C30 H30 1.0000 . ?
C30 C31 1.547(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C35 1.488(6) . ?
C35 H35 1.0000 . ?
C35 C36 1.527(5) . ?
C35 C40 1.577(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.541(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.496(7) . ?
C38 H38 1.0000 . ?
C38 C39 1.523(6) . ?
C38 C41 1.531(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.511(6) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 C45 1.531(5) . ?
C45 H45 1.0000 . ?
C45 C46 1.524(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 C50 1.526(6) . ?
C50 H50 1.0000 . ?
C50 C51 1.518(5) . ?
C50 C55 1.540(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.501(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.531(7) . ?
C53 H53 1.0000 . ?
C53 C54 1.510(6) . ?
C53 C56 1.507(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.519(6) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.524(6) . ?
C61 C63 1.513(5) . ?
C61 C64 1.521(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O130 C129 1.443(5) . ?
O130 C131 1.334(5) . ?
O132 C131 1.204(5) . ?
O142 C141 1.227(4) . ?
O147 C146 1.256(4) . ?
O157 C156 1.257(4) . ?
O162 C161 1.229(4) . ?
O172 C171 1.228(4) . ?
O177 C176 1.245(4) . ?
O187 C186 1.221(4) . ?
O188 C186 1.337(4) . ?
O188 C189 1.478(5) . ?
N140 H140 0.8800 . ?
N140 C138 1.463(5) . ?
N140 C141 1.346(5) . ?
N145 H145 0.8800 . ?
N145 C143 1.464(5) . ?
N145 C146 1.325(5) . ?
N155 H155 0.8800 . ?
N155 C153 1.465(5) . ?
N155 C156 1.333(5) . ?
N160 H160 0.8800 . ?
N160 C158 1.423(5) . ?
N160 C161 1.343(5) . ?
N170 H170 0.8800 . ?
N170 C168 1.450(5) . ?
N170 C171 1.347(5) . ?
N175 H175 0.8800 . ?
N175 C173 1.445(5) . ?
N175 C176 1.345(4) . ?
N185 H185 0.8800 . ?
N185 C183 1.478(5) . ?
N185 C186 1.370(5) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C131 C133 1.503(6) . ?
C133 H133 1.0000 . ?
C133 C134 1.546(5) . ?
C133 C138 1.535(5) . ?
C134 H13A 0.9900 . ?
C134 H13B 0.9900 . ?
C134 C135 1.498(5) . ?
C135 H13C 0.9900 . ?
C135 H13D 0.9900 . ?
C135 C136 1.551(5) . ?
C136 H136 1.0000 . ?
C136 C137 1.531(5) . ?
C136 C139 1.525(6) . ?
C137 H13E 0.9900 . ?
C137 H13F 0.9900 . ?
C137 C138 1.512(5) . ?
C138 H138 1.0000 . ?
C139 H13G 0.9800 . ?
C139 H13H 0.9800 . ?
C139 H13I 0.9800 . ?
C141 C143 1.514(5) . ?
C143 H143 1.0000 . ?
C143 C144 1.510(5) . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C146 C148 1.533(5) . ?
C148 H148 1.0000 . ?
C148 C149 1.511(5) . ?
C148 C153 1.556(5) . ?
C149 H14D 0.9900 . ?
C149 H14E 0.9900 . ?
C149 C150 1.532(5) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 C151 1.536(5) . ?
C151 H151 1.0000 . ?
C151 C152 1.527(5) . ?
C151 C154 1.518(6) . ?
C152 H15C 0.9900 . ?
C152 H15D 0.9900 . ?
C152 C153 1.507(5) . ?
C153 H153 1.0000 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C156 C158 1.521(6) . ?
C158 H158 1.0000 . ?
C158 C159 1.512(5) . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C159 H15J 0.9800 . ?
C161 C163 1.530(6) . ?
C163 H163 1.0000 . ?
C163 C164 1.521(6) . ?
C163 C168 1.530(6) . ?
C164 H16D 0.9900 . ?
C164 H16E 0.9900 . ?
C164 C165 1.513(7) . ?
C165 H16F 0.9900 . ?
C165 H16G 0.9900 . ?
C165 C166 1.498(7) . ?
C166 H166 1.0000 . ?
C166 C167 1.545(6) . ?
C166 C169 1.542(7) . ?
C167 H16H 0.9900 . ?
C167 H16I 0.9900 . ?
C167 C168 1.510(6) . ?
C168 H168 1.0000 . ?
C169 H16J 0.9800 . ?
C169 H16K 0.9800 . ?
C169 H16L 0.9800 . ?
C171 C173 1.541(5) . ?
C173 H173 1.0000 . ?
C173 C174 1.509(6) . ?
C174 H17A 0.9800 . ?
C174 H17B 0.9800 . ?
C174 H17C 0.9800 . ?
C176 C178 1.500(6) . ?
C178 H178 1.0000 . ?
C178 C179 1.531(5) . ?
C178 C183 1.543(6) . ?
C179 H17D 0.9900 . ?
C179 H17E 0.9900 . ?
C179 C180 1.529(6) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C180 C181 1.520(6) . ?
C181 H181 1.0000 . ?
C181 C182 1.537(6) . ?
C181 C184 1.525(6) . ?
C182 H18C 0.9900 . ?
C182 H18D 0.9900 . ?
C182 C183 1.519(6) . ?
C183 H183 1.0000 . ?
C184 H18E 0.9800 . ?
C184 H18F 0.9800 . ?
C184 H18G 0.9800 . ?
C189 C190 1.536(5) . ?
C189 C191 1.520(6) . ?
C189 C192 1.525(6) . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C192 H19I 0.9800 . ?
O66 C65 1.441(5) . ?
O66 C67 1.357(5) . ?
O68 C67 1.192(5) . ?
O78 C77 1.241(4) . ?
O83 C82 1.242(4) . ?
O93 C92 1.216(4) . ?
O98 C97 1.231(4) . ?
O108 C107 1.233(4) . ?
O113 C112 1.236(4) . ?
O123 C122 1.235(4) . ?
O124 C122 1.348(4) . ?
O124 C125 1.488(5) . ?
N76 H76 0.8800 . ?
N76 C74 1.463(5) . ?
N76 C77 1.344(5) . ?
N81 H81 0.8800 . ?
N81 C79 1.454(5) . ?
N81 C82 1.352(5) . ?
N91 H91 0.8800 . ?
N91 C89 1.467(5) . ?
N91 C92 1.351(5) . ?
N96 H96 0.8800 . ?
N96 C94 1.458(5) . ?
N96 C97 1.344(5) . ?
N106 H106 0.8800 . ?
N106 C104 1.487(5) . ?
N106 C107 1.342(5) . ?
N111 H111 0.8800 . ?
N111 C109 1.440(5) . ?
N111 C112 1.340(4) . ?
N121 H121 0.8800 . ?
N121 C119 1.473(5) . ?
N121 C122 1.326(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 C69 1.519(6) . ?
C69 H69 1.0000 . ?
C69 C70 1.515(5) . ?
C69 C74 1.544(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.531(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.513(5) . ?
C72 H72 1.0000 . ?
C72 C73 1.527(5) . ?
C72 C75 1.529(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.542(5) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C77 C79 1.524(5) . ?
C79 H79 1.0000 . ?
C79 C80 1.536(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 C84 1.491(5) . ?
C84 H84 1.0000 . ?
C84 C85 1.546(5) . ?
C84 C89 1.534(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.524(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.519(5) . ?
C87 H87 1.0000 . ?
C87 C88 1.548(5) . ?
C87 C90 1.532(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.536(5) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C92 C94 1.517(6) . ?
C94 H94 1.0000 . ?
C94 C95 1.505(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C97 C99 1.509(6) . ?
C99 H99 1.0000 . ?
C99 C100 1.517(6) . ?
C99 C104 1.527(6) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.486(7) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.555(7) . ?
C102 H102 1.0000 . ?
C102 C103 1.527(6) . ?
C102 C105 1.508(6) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.547(6) . ?
C104 H104 1.0000 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C107 C109 1.521(5) . ?
C109 H109 1.0000 . ?
C109 C110 1.520(6) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C112 C114 1.501(6) . ?
C114 H114 1.0000 . ?
C114 C115 1.538(5) . ?
C114 C119 1.546(6) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C115 C116 1.510(6) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C116 C117 1.525(6) . ?
C117 H117 1.0000 . ?
C117 C118 1.512(6) . ?
C117 C120 1.538(6) . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C118 C119 1.524(6) . ?
C119 H119 1.0000 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C125 C126 1.526(7) . ?
C125 C127 1.498(5) . ?
C125 C128 1.511(6) . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C3 C5 C6 -169.0(3) . . . . ?
O2 C3 C5 C10 -41.8(4) . . . . ?
O4 C3 C5 C6 11.5(5) . . . . ?
O4 C3 C5 C10 138.7(4) . . . . ?
O14 C13 C15 N17 -37.2(5) . . . . ?
O14 C13 C15 C16 84.2(4) . . . . ?
O19 C18 C20 C21 172.1(3) . . . . ?
O19 C18 C20 C26 42.8(5) . . . . ?
O29 C28 C30 N32 -114.4(4) . . . . ?
O29 C28 C30 C31 8.5(6) . . . . ?
O34 C33 C35 C36 -35.7(6) . . . . ?
O34 C33 C35 C40 88.4(5) . . . . ?
O44 C43 C45 N47 -112.9(4) . . . . ?
O44 C43 C45 C46 9.5(6) . . . . ?
O49 C48 C50 C51 -24.0(5) . . . . ?
O49 C48 C50 C55 102.4(5) . . . . ?
N12 C13 C15 N17 146.6(3) . . . . ?
N12 C13 C15 C16 -92.1(4) . . . . ?
N17 C18 C20 C21 -10.6(5) . . . . ?
N17 C18 C20 C26 -139.9(3) . . . . ?
N27 C21 C22 C23 -68.4(4) . . . . ?
N27 C28 C30 N32 66.1(5) . . . . ?
N27 C28 C30 C31 -171.0(4) . . . . ?
N32 C33 C35 C36 147.1(4) . . . . ?
N32 C33 C35 C40 -88.8(4) . . . . ?
N42 C43 C45 N47 66.9(4) . . . . ?
N42 C43 C45 C46 -170.6(4) . . . . ?
N47 C48 C50 C51 158.6(3) . . . . ?
N47 C48 C50 C55 -74.9(4) . . . . ?
C1 O2 C3 O4 -9.8(6) . . . . ?
C1 O2 C3 C5 170.7(3) . . . . ?
C3 C5 C6 C7 175.4(3) . . . . ?
C3 C5 C10 N12 -48.7(4) . . . . ?
C3 C5 C10 C9 -172.9(3) . . . . ?
C5 C6 C7 C8 -55.5(4) . . . . ?
C6 C5 C10 N12 77.0(4) . . . . ?
C6 C5 C10 C9 -47.2(4) . . . . ?
C6 C7 C8 C9 57.7(4) . . . . ?
C6 C7 C8 C11 -177.8(3) . . . . ?
C7 C8 C9 C10 -56.7(4) . . . . ?
C8 C9 C10 N12 -73.3(4) . . . . ?
C8 C9 C10 C5 51.1(4) . . . . ?
C10 N12 C13 O14 -2.6(6) . . . . ?
C10 N12 C13 C15 173.4(3) . . . . ?
C10 C5 C6 C7 49.9(5) . . . . ?
C11 C8 C9 C10 179.0(3) . . . . ?
C13 N12 C10 C5 126.6(4) . . . . ?
C13 N12 C10 C9 -109.1(4) . . . . ?
C15 N17 C18 O19 -8.2(6) . . . . ?
C15 N17 C18 C20 174.7(3) . . . . ?
C18 N17 C15 C13 -80.7(4) . . . . ?
C18 N17 C15 C16 158.5(3) . . . . ?
C18 C20 C21 N27 -61.4(4) . . . . ?
C18 C20 C21 C22 173.8(3) . . . . ?
C18 C20 C26 C25 -170.7(3) . . . . ?
C20 C21 C22 C23 57.5(4) . . . . ?
C21 N27 C28 O29 -8.5(6) . . . . ?
C21 N27 C28 C30 170.9(3) . . . . ?
C21 C20 C26 C25 57.1(5) . . . . ?
C21 C22 C23 C24 -179.9(3) . . . . ?
C21 C22 C23 C25 -56.3(5) . . . . ?
C22 C23 C25 C26 55.7(5) . . . . ?
C23 C25 C26 C20 -56.8(5) . . . . ?
C24 C23 C25 C26 178.2(3) . . . . ?
C26 C20 C21 N27 68.1(4) . . . . ?
C26 C20 C21 C22 -56.7(4) . . . . ?
C28 N27 C21 C20 117.5(4) . . . . ?
C28 N27 C21 C22 -119.5(4) . . . . ?
C30 N32 C33 O34 -3.0(6) . . . . ?
C30 N32 C33 C35 174.3(4) . . . . ?
C33 N32 C30 C28 -144.3(4) . . . . ?
C33 N32 C30 C31 93.0(4) . . . . ?
C33 C35 C36 C37 178.2(4) . . . . ?
C33 C35 C40 N42 -52.7(4) . . . . ?
C33 C35 C40 C39 -178.7(3) . . . . ?
C35 C36 C37 C38 -57.8(5) . . . . ?
C36 C35 C40 N42 72.3(5) . . . . ?
C36 C35 C40 C39 -53.7(4) . . . . ?
C36 C37 C38 C39 56.8(5) . . . . ?
C36 C37 C38 C41 179.9(3) . . . . ?
C37 C38 C39 C40 -54.9(5) . . . . ?
C38 C39 C40 N42 -71.3(5) . . . . ?
C38 C39 C40 C35 52.8(5) . . . . ?
C40 N42 C43 O44 9.4(7) . . . . ?
C40 N42 C43 C45 -170.5(3) . . . . ?
C40 C35 C36 C37 55.1(5) . . . . ?
C41 C38 C39 C40 -179.2(4) . . . . ?
C43 N42 C40 C35 93.6(5) . . . . ?
C43 N42 C40 C39 -141.8(4) . . . . ?
C45 N47 C48 O49 -16.0(6) . . . . ?
C45 N47 C48 C50 161.4(3) . . . . ?
C48 N47 C45 C43 -161.0(4) . . . . ?
C48 N47 C45 C46 77.1(5) . . . . ?
C48 C50 C51 C52 176.2(3) . . . . ?
C48 C50 C55 N57 -49.7(4) . . . . ?
C48 C50 C55 C54 -175.2(3) . . . . ?
C50 C51 C52 C53 -55.3(5) . . . . ?
C51 C50 C55 N57 75.4(4) . . . . ?
C51 C50 C55 C54 -50.1(4) . . . . ?
C51 C52 C53 C54 55.8(5) . . . . ?
C51 C52 C53 C56 -179.9(4) . . . . ?
C52 C53 C54 C55 -55.4(5) . . . . ?
C53 C54 C55 N57 -74.4(5) . . . . ?
C53 C54 C55 C50 51.8(5) . . . . ?
C55 N57 C58 O59 -4.4(7) . . . . ?
C55 N57 C58 O60 173.9(3) . . . . ?
C55 C50 C51 C52 53.4(5) . . . . ?
C56 C53 C54 C55 -178.1(4) . . . . ?
C58 O60 C61 C62 67.2(5) . . . . ?
C58 O60 C61 C63 -175.4(4) . . . . ?
C58 O60 C61 C64 -58.6(5) . . . . ?
C58 N57 C55 C50 116.0(4) . . . . ?
C58 N57 C55 C54 -120.2(4) . . . . ?
C61 O60 C58 O59 1.6(6) . . . . ?
C61 O60 C58 N57 -176.7(4) . . . . ?
O130 C131 C133 C134 -170.1(3) . . . . ?
O130 C131 C133 C138 -43.9(4) . . . . ?
O132 C131 C133 C134 10.9(6) . . . . ?
O132 C131 C133 C138 137.1(4) . . . . ?
O142 C141 C143 N145 -36.9(5) . . . . ?
O142 C141 C143 C144 82.8(4) . . . . ?
O147 C146 C148 C149 43.1(5) . . . . ?
O147 C146 C148 C153 172.5(3) . . . . ?
O157 C156 C158 N160 -114.4(4) . . . . ?
O157 C156 C158 C159 13.1(6) . . . . ?
O162 C161 C163 C164 -36.8(6) . . . . ?
O162 C161 C163 C168 88.6(5) . . . . ?
O172 C171 C173 N175 -113.3(4) . . . . ?
O172 C171 C173 C174 11.3(6) . . . . ?
O177 C176 C178 C179 -22.7(5) . . . . ?
O177 C176 C178 C183 101.8(4) . . . . ?
N140 C141 C143 N145 146.6(3) . . . . ?
N140 C141 C143 C144 -93.8(4) . . . . ?
N145 C146 C148 C149 -139.2(3) . . . . ?
N145 C146 C148 C153 -9.8(5) . . . . ?
N155 C156 C158 N160 64.5(5) . . . . ?
N155 C156 C158 C159 -168.0(4) . . . . ?
N160 C161 C163 C164 146.5(4) . . . . ?
N160 C161 C163 C168 -88.1(4) . . . . ?
N170 C171 C173 N175 64.9(4) . . . . ?
N170 C171 C173 C174 -170.5(4) . . . . ?
N175 C176 C178 C179 161.2(3) . . . . ?
N175 C176 C178 C183 -74.3(4) . . . . ?
C129 O130 C131 O132 -8.6(6) . . . . ?
C129 O130 C131 C133 172.3(3) . . . . ?
C131 C133 C134 C135 174.8(3) . . . . ?
C131 C133 C138 N140 -46.1(4) . . . . ?
C131 C133 C138 C137 -172.1(3) . . . . ?
C133 C134 C135 C136 -54.4(4) . . . . ?
C134 C133 C138 N140 78.2(4) . . . . ?
C134 C133 C138 C137 -47.8(4) . . . . ?
C134 C135 C136 C137 57.5(4) . . . . ?
C134 C135 C136 C139 -178.4(3) . . . . ?
C135 C136 C137 C138 -58.0(4) . . . . ?
C136 C137 C138 N140 -71.3(4) . . . . ?
C136 C137 C138 C133 54.5(4) . . . . ?
C138 N140 C141 O142 -3.1(6) . . . . ?
C138 N140 C141 C143 173.4(3) . . . . ?
C138 C133 C134 C135 48.8(5) . . . . ?
C139 C136 C137 C138 179.2(3) . . . . ?
C141 N140 C138 C133 125.2(4) . . . . ?
C141 N140 C138 C137 -109.1(4) . . . . ?
C143 N145 C146 O147 -8.7(6) . . . . ?
C143 N145 C146 C148 173.8(3) . . . . ?
C146 N145 C143 C141 -80.1(4) . . . . ?
C146 N145 C143 C144 159.6(3) . . . . ?
C146 C148 C149 C150 -171.1(3) . . . . ?
C146 C148 C153 N155 -62.4(4) . . . . ?
C146 C148 C153 C152 173.5(3) . . . . ?
C148 C149 C150 C151 -55.8(4) . . . . ?
C149 C148 C153 N155 67.7(4) . . . . ?
C149 C148 C153 C152 -56.3(4) . . . . ?
C149 C150 C151 C152 53.5(5) . . . . ?
C149 C150 C151 C154 178.0(3) . . . . ?
C150 C151 C152 C153 -55.7(5) . . . . ?
C151 C152 C153 N155 -67.8(4) . . . . ?
C151 C152 C153 C148 56.7(4) . . . . ?
C153 N155 C156 O157 -9.3(6) . . . . ?
C153 N155 C156 C158 171.8(3) . . . . ?
C153 C148 C149 C150 56.8(5) . . . . ?
C154 C151 C152 C153 -179.0(3) . . . . ?
C156 N155 C153 C148 118.3(4) . . . . ?
C156 N155 C153 C152 -119.0(4) . . . . ?
C158 N160 C161 O162 -3.6(6) . . . . ?
C158 N160 C161 C163 173.0(4) . . . . ?
C161 N160 C158 C156 -142.1(4) . . . . ?
C161 N160 C158 C159 91.7(4) . . . . ?
C161 C163 C164 C165 -179.6(4) . . . . ?
C161 C163 C168 N170 -54.5(4) . . . . ?
C161 C163 C168 C167 -178.3(3) . . . . ?
C163 C164 C165 C166 -58.1(5) . . . . ?
C164 C163 C168 N170 71.0(5) . . . . ?
C164 C163 C168 C167 -52.8(5) . . . . ?
C164 C165 C166 C167 55.8(5) . . . . ?
C164 C165 C166 C169 179.4(4) . . . . ?
C165 C166 C167 C168 -53.9(6) . . . . ?
C166 C167 C168 N170 -72.3(5) . . . . ?
C166 C167 C168 C163 51.5(5) . . . . ?
C168 N170 C171 O172 10.5(6) . . . . ?
C168 N170 C171 C173 -167.6(3) . . . . ?
C168 C163 C164 C165 56.7(5) . . . . ?
C169 C166 C167 C168 179.0(4) . . . . ?
C171 N170 C168 C163 94.3(5) . . . . ?
C171 N170 C168 C167 -142.7(4) . . . . ?
C173 N175 C176 O177 -13.0(6) . . . . ?
C173 N175 C176 C178 163.1(3) . . . . ?
C176 N175 C173 C171 -161.9(3) . . . . ?
C176 N175 C173 C174 75.1(5) . . . . ?
C176 C178 C179 C180 176.4(3) . . . . ?
C176 C178 C183 N185 -49.3(4) . . . . ?
C176 C178 C183 C182 -175.1(3) . . . . ?
C178 C179 C180 C181 -58.2(5) . . . . ?
C179 C178 C183 N185 75.6(4) . . . . ?
C179 C178 C183 C182 -50.2(4) . . . . ?
C179 C180 C181 C182 57.7(5) . . . . ?
C179 C180 C181 C184 179.2(4) . . . . ?
C180 C181 C182 C183 -56.8(5) . . . . ?
C181 C182 C183 N185 -72.6(5) . . . . ?
C181 C182 C183 C178 53.6(5) . . . . ?
C183 N185 C186 O187 -5.5(6) . . . . ?
C183 N185 C186 O188 174.8(3) . . . . ?
C183 C178 C179 C180 53.3(5) . . . . ?
C184 C181 C182 C183 -179.5(4) . . . . ?
C186 O188 C189 C190 -176.5(4) . . . . ?
C186 O188 C189 C191 66.3(5) . . . . ?
C186 O188 C189 C192 -59.9(5) . . . . ?
C186 N185 C183 C178 115.0(4) . . . . ?
C186 N185 C183 C182 -119.8(4) . . . . ?
C189 O188 C186 O187 3.7(6) . . . . ?
C189 O188 C186 N185 -176.6(3) . . . . ?
O66 C67 C69 C70 168.9(3) . . . . ?
O66 C67 C69 C74 42.6(4) . . . . ?
O68 C67 C69 C70 -10.7(6) . . . . ?
O68 C67 C69 C74 -137.0(4) . . . . ?
O78 C77 C79 N81 34.9(5) . . . . ?
O78 C77 C79 C80 -85.0(4) . . . . ?
O83 C82 C84 C85 -43.5(5) . . . . ?
O83 C82 C84 C89 -172.2(3) . . . . ?
O93 C92 C94 N96 115.0(4) . . . . ?
O93 C92 C94 C95 -8.8(6) . . . . ?
O98 C97 C99 C100 36.6(6) . . . . ?
O98 C97 C99 C104 -88.5(5) . . . . ?
O108 C107 C109 N111 112.8(4) . . . . ?
O108 C107 C109 C110 -13.0(6) . . . . ?
O113 C112 C114 C115 23.0(5) . . . . ?
O113 C112 C114 C119 -101.3(4) . . . . ?
N76 C77 C79 N81 -146.9(3) . . . . ?
N76 C77 C79 C80 93.2(4) . . . . ?
N81 C82 C84 C85 140.7(3) . . . . ?
N81 C82 C84 C89 12.0(5) . . . . ?
N91 C92 C94 N96 -65.1(5) . . . . ?
N91 C92 C94 C95 171.1(4) . . . . ?
N96 C97 C99 C100 -147.6(4) . . . . ?
N96 C97 C99 C104 87.4(4) . . . . ?
N106 C107 C109 N111 -63.1(4) . . . . ?
N106 C107 C109 C110 171.1(4) . . . . ?
N111 C112 C114 C115 -161.5(3) . . . . ?
N111 C112 C114 C119 74.3(4) . . . . ?
C65 O66 C67 O68 7.9(6) . . . . ?
C65 O66 C67 C69 -171.8(3) . . . . ?
C67 C69 C70 C71 -175.2(3) . . . . ?
C67 C69 C74 N76 47.7(4) . . . . ?
C67 C69 C74 C73 172.7(3) . . . . ?
C69 C70 C71 C72 55.4(4) . . . . ?
C70 C69 C74 N76 -75.8(4) . . . . ?
C70 C69 C74 C73 49.2(4) . . . . ?
C70 C71 C72 C73 -58.3(4) . . . . ?
C70 C71 C72 C75 178.1(3) . . . . ?
C71 C72 C73 C74 57.1(5) . . . . ?
C72 C73 C74 N76 73.2(4) . . . . ?
C72 C73 C74 C69 -52.3(4) . . . . ?
C74 N76 C77 O78 3.6(6) . . . . ?
C74 N76 C77 C79 -174.6(3) . . . . ?
C74 C69 C70 C71 -50.6(5) . . . . ?
C75 C72 C73 C74 -178.4(3) . . . . ?
C77 N76 C74 C69 -126.9(4) . . . . ?
C77 N76 C74 C73 108.3(4) . . . . ?
C79 N81 C82 O83 8.9(5) . . . . ?
C79 N81 C82 C84 -175.2(3) . . . . ?
C82 N81 C79 C77 81.1(4) . . . . ?
C82 N81 C79 C80 -160.1(3) . . . . ?
C82 C84 C85 C86 170.4(3) . . . . ?
C82 C84 C89 N91 61.4(4) . . . . ?
C82 C84 C89 C88 -175.2(3) . . . . ?
C84 C85 C86 C87 56.6(4) . . . . ?
C85 C84 C89 N91 -66.8(4) . . . . ?
C85 C84 C89 C88 56.6(4) . . . . ?
C85 C86 C87 C88 -54.7(5) . . . . ?
C85 C86 C87 C90 -176.6(3) . . . . ?
C86 C87 C88 C89 54.9(5) . . . . ?
C87 C88 C89 N91 69.5(4) . . . . ?
C87 C88 C89 C84 -56.0(4) . . . . ?
C89 N91 C92 O93 7.7(6) . . . . ?
C89 N91 C92 C94 -172.1(3) . . . . ?
C89 C84 C85 C86 -57.4(4) . . . . ?
C90 C87 C88 C89 179.8(3) . . . . ?
C92 N91 C89 C84 -117.4(4) . . . . ?
C92 N91 C89 C88 119.6(4) . . . . ?
C94 N96 C97 O98 1.6(6) . . . . ?
C94 N96 C97 C99 -174.3(4) . . . . ?
C97 N96 C94 C92 144.2(4) . . . . ?
C97 N96 C94 C95 -91.4(4) . . . . ?
C97 C99 C100 C101 -179.9(4) . . . . ?
C97 C99 C104 N106 54.1(4) . . . . ?
C97 C99 C104 C103 176.9(3) . . . . ?
C99 C100 C101 C102 58.9(5) . . . . ?
C100 C99 C104 N106 -71.6(5) . . . . ?
C100 C99 C104 C103 51.3(5) . . . . ?
C100 C101 C102 C103 -56.4(5) . . . . ?
C100 C101 C102 C105 -178.7(4) . . . . ?
C101 C102 C103 C104 52.9(5) . . . . ?
C102 C103 C104 N106 72.5(5) . . . . ?
C102 C103 C104 C99 -51.2(5) . . . . ?
C104 N106 C107 O108 -9.4(6) . . . . ?
C104 N106 C107 C109 166.4(3) . . . . ?
C104 C99 C100 C101 -56.6(5) . . . . ?
C105 C102 C103 C104 176.4(4) . . . . ?
C107 N106 C104 C99 -95.0(5) . . . . ?
C107 N106 C104 C103 141.6(4) . . . . ?
C109 N111 C112 O113 12.2(6) . . . . ?
C109 N111 C112 C114 -163.3(4) . . . . ?
C112 N111 C109 C107 161.5(4) . . . . ?
C112 N111 C109 C110 -73.9(5) . . . . ?
C112 C114 C115 C116 -177.2(4) . . . . ?
C112 C114 C119 N121 47.9(4) . . . . ?
C112 C114 C119 C118 174.7(3) . . . . ?
C114 C115 C116 C117 57.3(5) . . . . ?
C115 C114 C119 N121 -77.1(4) . . . . ?
C115 C114 C119 C118 49.7(4) . . . . ?
C115 C116 C117 C118 -57.2(5) . . . . ?
C115 C116 C117 C120 -179.7(4) . . . . ?
C116 C117 C118 C119 55.0(5) . . . . ?
C117 C118 C119 N121 75.4(5) . . . . ?
C117 C118 C119 C114 -51.7(5) . . . . ?
C119 N121 C122 O123 3.6(7) . . . . ?
C119 N121 C122 O124 -173.6(3) . . . . ?
C119 C114 C115 C116 -53.4(5) . . . . ?
C120 C117 C118 C119 179.6(4) . . . . ?
C122 O124 C125 C126 -66.7(5) . . . . ?
C122 O124 C125 C127 175.1(4) . . . . ?
C122 O124 C125 C128 57.3(5) . . . . ?
C122 N121 C119 C114 -113.4(4) . . . . ?
C122 N121 C119 C118 119.7(4) . . . . ?
C125 O124 C122 O123 -0.6(6) . . . . ?
C125 O124 C122 N121 176.6(4) . . . . ?
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 -0.091 0.260 0.253 20.7 0.6 ?
2 -0.165 0.500 0.165 669.1 136.4 ?
3 0.091 0.740 0.747 20.7 0.6 ?
4 0.108 0.972 0.273 8.9 0.0 ?
5 0.243 0.260 0.920 21.6 0.0 ?
6 0.225 0.029 0.392 9.2 0.0 ?
7 0.317 0.776 0.327 7.2 0.0 ?
8 0.425 0.739 0.414 21.9 0.0 ?
9 0.442 0.971 0.941 9.2 0.2 ?
10 0.575 0.261 0.586 21.9 0.0 ?
11 0.558 0.029 0.059 9.2 0.2 ?
12 0.683 0.224 0.673 7.2 0.0 ?
13 0.757 0.740 0.080 21.6 0.0 ?
14 0.775 0.971 0.608 9.2 0.0 ?
15 0.892 0.028 0.727 8.9 0.0 ?
