#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:23:03 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564539.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_1564539
loop_
_publ_author_name
'Zhang, Hongyan'
'Ma, Huili'
'Huang, Wenbin'
'Gong, Wenqi'
'He, Zikai'
'Huang, Guangxi'
'Li, Bing Shi'
'Tang, Ben Zhong'
_publ_section_title
;
 Controllable room temperature phosphorescence, mechanoluminescence and
 polymorphism of a carbazole derivative.
;
_journal_issue                   10
_journal_name_full               'Materials horizons'
_journal_page_first              2816
_journal_page_last               2822
_journal_paper_doi               10.1039/d1mh00956g
_journal_volume                  8
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C40 H53 N O2'
_chemical_formula_sum            'C40 H53 N O2'
_chemical_formula_weight         579.83
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.3480(10)
_cell_angle_beta                 112.1740(10)
_cell_angle_gamma                95.3590(10)
_cell_formula_units_Z            4
_cell_length_a                   14.8060(7)
_cell_length_b                   15.4949(7)
_cell_length_c                   17.2480(8)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.27
_cell_volume                     3288.5(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            112219
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         2.275
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0717 before and 0.0551 after correction. The Ratio of minimum to maximum transmission is 0.9145. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 12068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.37(19)
_refine_ls_extinction_coef       0.0034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1589
_refine_ls_number_reflns         30227
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0620P)²+0.5982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                26926
_reflns_number_total             30227
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1mh00956g2.cif
_cod_data_source_block           cxy1198_0m
_cod_depositor_comments
'Adding full bibliography for 1564539--1564540.cif.'
_cod_database_code               1564539
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C123-C122 = C130-C123
 1.39 with sigma of 0.02
 C1M-C1B
 1.38 with sigma of 0.01
 C1M-C1E
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N4 \\sim C125 \\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C124 \\sim C123
\\sim C122 \\sim C133 \\sim C132 \\sim C131 \\sim C130: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O7) = Uanis(O7A)
Uanis(C121) = Uanis(C1A)
Uanis(O8) = Uanis(O8A)
Uanis(N4) = Uanis(N4A)
Uanis(C124) = Uanis(C1G)
Uanis(C125) = Uanis(C1H)
Uanis(C129) = Uanis(C1I)
Uanis(C128) = Uanis(C1J)
Uanis(C127) = Uanis(C1K)
Uanis(C126) = Uanis(C1L)
Uanis(C122) = Uanis(C1B)
Uanis(C132) = Uanis(C1C)
Uanis(C133) = Uanis(C1D)
Uanis(C130) = Uanis(C1E)
Uanis(C131) = Uanis(C1F)
Uanis(C123) = Uanis(C1)
Uanis(C1M) = Uanis(C123)
4. Others
 Sof(H13C)=Sof(O7A)=Sof(C1A)=Sof(O8A)=Sof(N4A)=Sof(C1B)=Sof(C1C)=Sof(H1C)=
 Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1E)=Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(C1H)=
 Sof(C1I)=Sof(H1I)=Sof(C1J)=Sof(H1J)=Sof(C1K)=Sof(H1K)=Sof(C1L)=Sof(H1L)=
 Sof(C1M)=1-FVAR(1)
 Sof(O7)=Sof(O8)=Sof(N4)=Sof(C124)=Sof(C129)=Sof(H129)=Sof(C128)=Sof(H128)=
 Sof(C127)=Sof(H127)=Sof(C126)=Sof(H126)=Sof(C125)=Sof(C122)=Sof(C133)=
 Sof(H133)=Sof(C132)=Sof(H132)=Sof(C131)=Sof(H131)=Sof(C130)=Sof(H130)=
 Sof(C123)=Sof(C121)=Sof(H134)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C24(H24), C26(H26), C20(H20), C14(H14), C31(H31), C21(H21),
 C61(H61), C60(H60), C54(H54), C67(H67), C66(H66), C71(H71), C64(H64),
 C104(H104), C100(H100), C94(H94), C111(H111), C101(H101), C107(H107),
 C106(H106), C144(H144), C147(H147), C146(H146), C141(H141), C151(H151),
 C140(H140), C134(H134), C134(H13C)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C28(H28A,H28B), C29(H29A,H29B), C38(H38A,H38B), C35(H35A,
 H35B), C15(H15W,H15X), C19(H19A,H19B), C37(H37A,H37B), C36(H36A,H36B),
 C30(H30A,H30B), C18(H18A,H18B), C76(H76A,H76B), C78(H78A,H78B), C55(H55A,H55B),
  C75(H75A,H75B), C59(H59A,H59B), C77(H77A,H77B), C62(H62A,H62B), C58(H58A,
 H58B), C69(H69A,H69B), C70(H70A,H70B), C68(H68A,H68B), C95(H95A,H95B),
 C99(H99A,H99B), C98(H98A,H98B), C115(H11A,H11B), C116(H11C,H11D), C118(H11E,
 H11F), C109(H10A,H10B), C110(H11J,H11K), C102(H10C,H10D), C117(H11U,H11V),
 C108(H10E,H10F), C158(H15A,H15B), C155(H15F,H15G), C157(H15H,H15I), C135(H13A,
 H13B), C156(H15P,H15Q), C149(H14A,H14B), C142(H14C,H14D), C148(H14E,H14F),
 C138(H13D,H13E), C150(H15R,H15S), C139(H13F,H13G)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C9(H9), C12(H12), C11(H11), C13(H13), C6(H6), C7(H7), C8(H8),
 C10(H10), C46(H46), C52(H52), C63(H63), C48(H48), C47(H47), C51(H51), C50(H50),
  C53(H53), C49(H49), C103(H103), C93(H93), C86(H86), C88(H88), C89(H89),
 C90(H90), C91(H91), C92(H92), C87(H87), C143(H143), C129(H129), C128(H128),
 C127(H127), C126(H126), C133(H133), C132(H132), C131(H131), C130(H130),
 C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C1I(H1I), C1J(H1J), C1K(H1K), C1L(H1L)
5.d Fitted hexagon refined as free rotating group:
 C124(C129,C128,C127,C126,C125), C122(C133,C132,C131,C130,C123)
5.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C34(H34A,H34B,H34C), C33(H33A,H33B,
 H33C), C39(H39A,H39B,H39C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C72(H72A,
 H72B,H72C), C74(H74A,H74B,H74C), C73(H73A,H73B,H73C), C114(H11G,H11H,H11I),
 C112(H11L,H11M,H11N), C113(H11O,H11P,H11Q), C120(H12A,H12B,H12C), C119(H11R,
 H11S,H11T), C154(H15C,H15D,H15E), C160(H16A,H16B,H16C), C159(H15J,H15K,H15L),
 C152(H15M,H15N,H15O), C153(H15T,H15U,H15V)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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
O1 O 0.06304(12) 0.41845(12) 0.57590(11) 0.0229(3) Uani 1 1 d . . . . .
O2 O 0.01713(13) 0.26169(12) 0.54399(12) 0.0253(4) Uani 1 1 d . . . . .
N1 N -0.01244(15) 0.37693(14) 0.65271(13) 0.0209(4) Uani 1 1 d . . . . .
C27 C 0.35632(17) 0.31943(17) 0.03811(16) 0.0203(4) Uani 1 1 d . . . . .
H27 H 0.332390 0.368286 0.016123 0.024 Uiso 1 1 calc R . . . .
C22 C 0.36180(17) 0.51966(17) 0.43140(16) 0.0208(5) Uani 1 1 d . . . . .
H22A H 0.415546 0.486497 0.446000 0.025 Uiso 1 1 calc R . . . .
H22B H 0.394815 0.586256 0.447041 0.025 Uiso 1 1 calc R . . . .
C24 C 0.35255(16) 0.43490(17) 0.27366(16) 0.0188(4) Uani 1 1 d . . . . .
H24 H 0.387377 0.391036 0.297137 0.023 Uiso 1 1 calc R . . . .
C23 C 0.30879(17) 0.52301(17) 0.49100(16) 0.0211(5) Uani 1 1 d . . . . .
H23 H 0.346496 0.561810 0.555927 0.025 Uiso 1 1 calc R . . . .
C2 C 0.01293(17) 0.47060(17) 0.72345(15) 0.0212(5) Uani 1 1 d . . . . .
C26 C 0.37842(17) 0.35681(17) 0.14078(16) 0.0198(4) Uani 1 1 d . . . . .
H26 H 0.405422 0.308785 0.162536 0.024 Uiso 1 1 calc R . . . .
C28 C 0.45335(18) 0.30716(18) 0.02671(17) 0.0230(5) Uani 1 1 d . . . . .
H28A H 0.510793 0.362242 0.077871 0.028 Uiso 1 1 calc R . . . .
H28B H 0.467724 0.247975 0.032221 0.028 Uiso 1 1 calc R . . . .
C29 C 0.44648(19) 0.30088(19) -0.06601(17) 0.0259(5) Uani 1 1 d . . . . .
H29A H 0.385864 0.249197 -0.117315 0.031 Uiso 1 1 calc R . . . .
H29B H 0.438116 0.362261 -0.069375 0.031 Uiso 1 1 calc R . . . .
C20 C 0.21208(16) 0.38127(17) 0.30679(15) 0.0195(4) Uani 1 1 d . . . . .
H20 H 0.250860 0.341432 0.333715 0.023 Uiso 1 1 calc R . . . .
C1 C 0.02319(17) 0.34466(18) 0.58606(16) 0.0222(4) Uani 1 1 d . . . . .
C9 C -0.15613(19) 0.3221(2) 0.76506(18) 0.0296(6) Uani 1 1 d . . . . .
H9 H -0.168637 0.357855 0.816079 0.036 Uiso 1 1 calc R . . . .
C4 C -0.09389(18) 0.36742(18) 0.73960(16) 0.0222(5) Uani 1 1 d . . . . .
C32 C 0.5335(2) 0.3627(2) -0.18368(19) 0.0328(6) Uani 1 1 d . . . . .
H32A H 0.598166 0.410593 -0.138108 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.478192 0.386783 -0.173232 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.523692 0.350838 -0.246495 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.21364(17) 0.47624(17) 0.46042(16) 0.0198(4) Uani 1 1 d . . . . .
C38 C 0.15091(18) 0.3169(2) 0.20210(17) 0.0270(5) Uani 1 1 d . . . . .
H38A H 0.106834 0.258285 0.192799 0.032 Uiso 1 1 calc R . . . .
H38B H 0.106673 0.351626 0.173328 0.032 Uiso 1 1 calc R . . . .
C35 C 0.46096(18) 0.45485(18) 0.20341(17) 0.0247(5) Uani 1 1 d . . . . .
H35A H 0.528885 0.444088 0.228040 0.030 Uiso 1 1 calc R . . . .
H35B H 0.460435 0.491979 0.167190 0.030 Uiso 1 1 calc R . . . .
C40 C 0.0750(2) 0.4678(2) 0.3177(2) 0.0357(6) Uani 1 1 d . . . . .
H40A H 0.115528 0.522940 0.319595 0.054 Uiso 1 1 calc GR . . . .
H40B H 0.038159 0.490516 0.354516 0.054 Uiso 1 1 calc GR . . . .
H40C H 0.026639 0.425313 0.253199 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.10789(17) 0.39364(18) 0.51087(16) 0.0224(5) Uani 1 1 d . . . . .
H14 H 0.154909 0.353431 0.525577 0.027 Uiso 1 1 calc R . . . .
C5 C -0.07690(17) 0.31407(18) 0.66389(16) 0.0211(5) Uani 1 1 d . . . . .
C3 C -0.03623(18) 0.46648(18) 0.77814(16) 0.0230(5) Uani 1 1 d . . . . .
C31 C 0.53394(19) 0.26971(18) -0.17314(17) 0.0264(5) Uani 1 1 d . . . . .
H31 H 0.469510 0.220563 -0.223277 0.032 Uiso 1 1 calc R . . . .
C15 C 0.16732(19) 0.48886(18) 0.52722(17) 0.0235(5) Uani 1 1 d . . . . .
H15W H 0.121827 0.531263 0.519923 0.028 Uiso 1 1 calc R . . . .
H15X H 0.221784 0.520575 0.591717 0.028 Uiso 1 1 calc R . . . .
C12 C 0.0898(2) 0.6368(2) 0.82208(19) 0.0341(6) Uani 1 1 d . . . . .
H12 H 0.132717 0.696177 0.837923 0.041 Uiso 1 1 calc R . . . .
C19 C 0.02816(18) 0.3405(2) 0.41126(17) 0.0303(6) Uani 1 1 d . . . . .
H19A H -0.019171 0.379630 0.396662 0.036 Uiso 1 1 calc R . . . .
H19B H -0.011038 0.278995 0.401593 0.036 Uiso 1 1 calc R . . . .
C11 C 0.0426(2) 0.6331(2) 0.87745(19) 0.0354(6) Uani 1 1 d . . . . .
H11 H 0.054441 0.689430 0.930690 0.042 Uiso 1 1 calc R . . . .
C34 C 0.27400(19) 0.22421(18) -0.02318(17) 0.0274(5) Uani 1 1 d . . . . .
H34A H 0.289675 0.178884 0.004249 0.041 Uiso 1 1 calc GR . . . .
H34B H 0.271079 0.197408 -0.085313 0.041 Uiso 1 1 calc GR . . . .
H34C H 0.208448 0.235268 -0.027783 0.041 Uiso 1 1 calc GR . . . .
C37 C 0.21759(19) 0.28725(18) 0.15291(17) 0.0245(5) Uani 1 1 d . . . . .
H37A H 0.174156 0.248407 0.085555 0.029 Uiso 1 1 calc R . . . .
H37B H 0.256976 0.246802 0.176981 0.029 Uiso 1 1 calc R . . . .
C36 C 0.43567(18) 0.51021(18) 0.28399(17) 0.0237(5) Uani 1 1 d . . . . .
H36A H 0.495522 0.533506 0.344869 0.028 Uiso 1 1 calc R . . . .
H36B H 0.411120 0.565645 0.277510 0.028 Uiso 1 1 calc R . . . .
C33 C 0.6219(2) 0.2335(2) -0.1862(2) 0.0396(7) Uani 1 1 d . . . . .
H33A H 0.615907 0.224460 -0.247369 0.059 Uiso 1 1 calc GR . . . .
H33B H 0.620215 0.172106 -0.181867 0.059 Uiso 1 1 calc GR . . . .
H33C H 0.685939 0.280719 -0.137752 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.14523(17) 0.41203(18) 0.35804(16) 0.0225(5) Uani 1 1 d . . . . .
C25 C 0.29053(17) 0.37540(17) 0.16790(16) 0.0194(4) Uani 1 1 d . . . . .
C13 C 0.0760(2) 0.55611(18) 0.74453(18) 0.0277(5) Uani 1 1 d . . . . .
H13 H 0.108493 0.559333 0.707176 0.033 Uiso 1 1 calc R . . . .
C21 C 0.29141(17) 0.46836(17) 0.32748(15) 0.0187(4) Uani 1 1 d . . . . .
H21 H 0.256083 0.513973 0.307642 0.022 Uiso 1 1 calc R . . . .
C6 C -0.12136(19) 0.21569(18) 0.61153(18) 0.0257(5) Uani 1 1 d . . . . .
H6 H -0.110754 0.179960 0.559305 0.031 Uiso 1 1 calc R . . . .
C7 C -0.1820(2) 0.1720(2) 0.6390(2) 0.0312(6) Uani 1 1 d . . . . .
H7 H -0.212496 0.104700 0.605388 0.037 Uiso 1 1 calc R . . . .
C39 C 0.23187(19) 0.43301(19) 0.12060(17) 0.0262(5) Uani 1 1 d . . . . .
H39A H 0.188117 0.457696 0.149242 0.039 Uiso 1 1 calc GR . . . .
H39B H 0.190306 0.391165 0.054335 0.039 Uiso 1 1 calc GR . . . .
H39C H 0.279755 0.486952 0.128024 0.039 Uiso 1 1 calc GR . . . .
C30 C 0.53966(18) 0.28056(18) -0.07900(17) 0.0243(5) Uani 1 1 d . . . . .
H30A H 0.549475 0.220720 -0.072630 0.029 Uiso 1 1 calc R . . . .
H30B H 0.599684 0.333612 -0.028759 0.029 Uiso 1 1 calc R . . . .
C8 C -0.1992(2) 0.2241(2) 0.7144(2) 0.0328(6) Uani 1 1 d . . . . .
H8 H -0.241092 0.191965 0.731290 0.039 Uiso 1 1 calc R . . . .
C18 C 0.08069(18) 0.3209(2) 0.34763(17) 0.0286(5) Uani 1 1 d . . . . .
H18A H 0.028490 0.285691 0.282341 0.034 Uiso 1 1 calc R . . . .
H18B H 0.124673 0.278735 0.360875 0.034 Uiso 1 1 calc R . . . .
C10 C -0.0212(2) 0.5483(2) 0.85551(17) 0.0305(6) Uani 1 1 d . . . . .
H10 H -0.054247 0.545778 0.892640 0.037 Uiso 1 1 calc R . . . .
O4 O 0.18672(14) 0.05797(13) 0.50390(12) 0.0300(4) Uani 1 1 d . . . . .
O3 O 0.28083(12) 0.21203(12) 0.58042(11) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.18083(14) 0.16106(13) 0.63470(13) 0.0192(4) Uani 1 1 d . . . . .
C61 C 0.55426(16) 0.10412(15) 0.35160(15) 0.0167(4) Uani 1 1 d . . . . .
H61 H 0.618076 0.117908 0.407892 0.020 Uiso 1 1 calc R . . . .
C42 C 0.11408(17) 0.09317(17) 0.63939(16) 0.0206(5) Uani 1 1 d . . . . .
C60 C 0.50908(16) 0.19061(15) 0.37063(15) 0.0154(4) Uani 1 1 d . . . . .
H60 H 0.441639 0.170793 0.316075 0.018 Uiso 1 1 calc R . . . .
C76 C 0.62171(18) 0.00263(17) 0.23852(17) 0.0231(5) Uani 1 1 d . . . . .
H76A H 0.568143 -0.058928 0.202513 0.028 Uiso 1 1 calc R . . . .
H76B H 0.675426 -0.000396 0.292449 0.028 Uiso 1 1 calc R . . . .
C54 C 0.31936(17) 0.19323(17) 0.51079(16) 0.0201(5) Uani 1 1 d . . . . .
H54 H 0.261760 0.157943 0.447172 0.024 Uiso 1 1 calc R . . . .
C79 C 0.75509(17) 0.20404(17) 0.36556(16) 0.0226(5) Uani 1 1 d . . . . .
H79A H 0.788524 0.152145 0.355082 0.034 Uiso 1 1 calc GR . . . .
H79B H 0.745502 0.216973 0.421540 0.034 Uiso 1 1 calc GR . . . .
H79C H 0.797209 0.262269 0.373628 0.034 Uiso 1 1 calc GR . . . .
C46 C 0.25467(17) 0.34323(17) 0.72892(17) 0.0228(5) Uani 1 1 d . . . . .
H46 H 0.291391 0.351255 0.696106 0.027 Uiso 1 1 calc R . . . .
C45 C 0.19891(17) 0.25269(16) 0.70587(15) 0.0188(4) Uani 1 1 d . . . . .
C41 C 0.21414(17) 0.13675(17) 0.56645(16) 0.0209(5) Uani 1 1 d . . . . .
C78 C 0.57233(18) 0.27773(15) 0.37472(16) 0.0195(4) Uani 1 1 d . . . . .
H78A H 0.635876 0.305323 0.433209 0.023 Uiso 1 1 calc R . . . .
H78B H 0.534497 0.327280 0.376635 0.023 Uiso 1 1 calc R . . . .
C55 C 0.39537(17) 0.13429(16) 0.52428(16) 0.0201(4) Uani 1 1 d . . . . .
H55A H 0.449869 0.166948 0.588735 0.024 Uiso 1 1 calc R . . . .
H55B H 0.361416 0.070352 0.514201 0.024 Uiso 1 1 calc R . . . .
C52 C 0.0073(2) -0.05345(18) 0.60455(18) 0.0283(5) Uani 1 1 d . . . . .
H52 H -0.023202 -0.120424 0.567080 0.034 Uiso 1 1 calc R . . . .
C63 C 0.43618(17) 0.03458(16) 0.39973(16) 0.0201(4) Uani 1 1 d . . . . .
H63 H 0.403763 -0.019036 0.402932 0.024 Uiso 1 1 calc R . . . .
C67 C 0.74872(18) 0.17756(17) 0.17911(16) 0.0218(5) Uani 1 1 d . . . . .
H67 H 0.813863 0.175801 0.224874 0.026 Uiso 1 1 calc R . . . .
C75 C 0.66521(18) 0.02405(17) 0.17735(17) 0.0228(5) Uani 1 1 d . . . . .
H75A H 0.624318 -0.022426 0.111461 0.027 Uiso 1 1 calc R . . . .
H75B H 0.735779 0.018990 0.196847 0.027 Uiso 1 1 calc R . . . .
C48 C 0.20131(18) 0.41101(17) 0.85030(17) 0.0244(5) Uani 1 1 d . . . . .
H48 H 0.202933 0.466125 0.899466 0.029 Uiso 1 1 calc R . . . .
C44 C 0.14512(17) 0.24184(17) 0.75535(15) 0.0194(4) Uani 1 1 d . . . . .
C66 C 0.66177(17) 0.12836(16) 0.18970(15) 0.0190(4) Uani 1 1 d . . . . .
H66 H 0.597054 0.123054 0.138404 0.023 Uiso 1 1 calc R . . . .
C59 C 0.36896(18) 0.29024(16) 0.52292(17) 0.0217(5) Uani 1 1 d . . . . .
H59A H 0.424033 0.326569 0.586797 0.026 Uiso 1 1 calc R . . . .
H59B H 0.318555 0.327755 0.513332 0.026 Uiso 1 1 calc R . . . .
C77 C 0.59919(17) 0.25542(16) 0.29292(16) 0.0195(4) Uani 1 1 d . . . . .
H77A H 0.536650 0.236798 0.235037 0.023 Uiso 1 1 calc R . . . .
H77B H 0.644494 0.313949 0.303439 0.023 Uiso 1 1 calc R . . . .
C80 C 0.58647(18) 0.26828(17) 0.54872(16) 0.0229(5) Uani 1 1 d . . . . .
H80A H 0.638754 0.234426 0.546316 0.034 Uiso 1 1 calc GR . . . .
H80B H 0.573153 0.271173 0.601001 0.034 Uiso 1 1 calc GR . . . .
H80C H 0.609806 0.333705 0.556918 0.034 Uiso 1 1 calc GR . . . .
C47 C 0.25481(18) 0.42094(18) 0.80104(17) 0.0254(5) Uani 1 1 d . . . . .
H47 H 0.292536 0.483259 0.817764 0.030 Uiso 1 1 calc R . . . .
C62 C 0.47889(18) 0.01520(16) 0.33103(16) 0.0206(5) Uani 1 1 d . . . . .
H62A H 0.422867 -0.007622 0.267983 0.025 Uiso 1 1 calc R . . . .
H62B H 0.513090 -0.036622 0.331834 0.025 Uiso 1 1 calc R . . . .
C58 C 0.41198(18) 0.27595(16) 0.45264(16) 0.0199(4) Uani 1 1 d . . . . .
H58A H 0.445811 0.339892 0.462612 0.024 Uiso 1 1 calc R . . . .
H58B H 0.355073 0.245347 0.389374 0.024 Uiso 1 1 calc R . . . .
C51 C -0.0130(2) -0.00665(19) 0.67960(19) 0.0292(5) Uani 1 1 d . . . . .
H51 H -0.056279 -0.042059 0.692961 0.035 Uiso 1 1 calc R . . . .
C50 C 0.02943(19) 0.09095(18) 0.73469(17) 0.0249(5) Uani 1 1 d . . . . .
H50 H 0.015441 0.123163 0.785668 0.030 Uiso 1 1 calc R . . . .
C43 C 0.09281(17) 0.14094(17) 0.71412(16) 0.0197(4) Uani 1 1 d . . . . .
C72 C 0.9376(2) 0.1922(2) -0.0458(2) 0.0377(6) Uani 1 1 d . . . . .
H72A H 0.880427 0.195956 -0.095914 0.057 Uiso 1 1 calc GR . . . .
H72B H 0.998080 0.199474 -0.056041 0.057 Uiso 1 1 calc GR . . . .
H72C H 0.950201 0.243727 0.013877 0.057 Uiso 1 1 calc GR . . . .
C71 C 0.9133(2) 0.0964(2) -0.0448(2) 0.0350(6) Uani 1 1 d . . . . .
H71 H 0.971865 0.095688 0.008279 0.042 Uiso 1 1 calc R . . . .
C74 C 0.7535(2) 0.28238(19) 0.1979(2) 0.0317(6) Uani 1 1 d . . . . .
H74A H 0.688300 0.286477 0.157168 0.048 Uiso 1 1 calc GR . . . .
H74B H 0.807008 0.308102 0.185660 0.048 Uiso 1 1 calc GR . . . .
H74C H 0.768103 0.319900 0.262887 0.048 Uiso 1 1 calc GR . . . .
C69 C 0.8322(2) 0.14516(19) 0.06703(18) 0.0281(5) Uani 1 1 d . . . . .
H69A H 0.845295 0.212838 0.076218 0.034 Uiso 1 1 calc R . . . .
H69B H 0.891711 0.139216 0.114447 0.034 Uiso 1 1 calc R . . . .
C70 C 0.8198(3) 0.0803(2) -0.0292(2) 0.0405(7) Uani 1 1 d . . . . .
H70A H 0.800672 0.012502 -0.039949 0.049 Uiso 1 1 calc R . . . .
H70B H 0.763212 0.090179 -0.075952 0.049 Uiso 1 1 calc R . . . .
C73 C 0.9035(5) 0.0171(2) -0.1334(3) 0.0841(17) Uani 1 1 d . . . . .
H73A H 0.849390 0.018765 -0.187043 0.126 Uiso 1 1 calc GR . . . .
H73B H 0.887170 -0.045354 -0.132793 0.126 Uiso 1 1 calc GR . . . .
H73C H 0.967552 0.026659 -0.137566 0.126 Uiso 1 1 calc GR . . . .
C53 C 0.07111(19) -0.00477(17) 0.58307(17) 0.0247(5) Uani 1 1 d . . . . .
H53 H 0.084766 -0.037155 0.531918 0.030 Uiso 1 1 calc R . . . .
C56 C 0.44060(16) 0.12209(16) 0.45672(15) 0.0177(4) Uani 1 1 d . . . . .
C64 C 0.57837(16) 0.08718(15) 0.26979(15) 0.0174(4) Uani 1 1 d . . . . .
H64 H 0.512882 0.074705 0.215636 0.021 Uiso 1 1 calc R . . . .
C57 C 0.48841(16) 0.21404(15) 0.45732(15) 0.0168(4) Uani 1 1 d . . . . .
C65 C 0.65165(16) 0.17382(16) 0.28158(15) 0.0173(4) Uani 1 1 d . . . . .
C49 C 0.14626(18) 0.32151(17) 0.82769(16) 0.0223(5) Uani 1 1 d . . . . .
H49 H 0.109686 0.314212 0.860845 0.027 Uiso 1 1 calc R . . . .
C68 C 0.7391(2) 0.1205(2) 0.08121(17) 0.0297(6) Uani 1 1 d . . . . .
H68A H 0.722889 0.051195 0.066108 0.036 Uiso 1 1 calc R . . . .
H68B H 0.681110 0.131148 0.036352 0.036 Uiso 1 1 calc R . . . .
O5 O 0.89725(12) 0.61538(11) 0.33799(11) 0.0207(3) Uani 1 1 d . . . . .
O6 O 0.97938(14) 0.77282(12) 0.40726(12) 0.0277(4) Uani 1 1 d . . . . .
N3 N 0.98396(14) 0.66974(14) 0.27574(13) 0.0191(4) Uani 1 1 d . . . . .
C103 C 0.93034(17) 0.73304(16) 0.64772(16) 0.0188(4) Uani 1 1 d . . . . .
H103 H 0.988499 0.778763 0.662038 0.023 Uiso 1 1 calc R . . . .
C97 C 0.79441(16) 0.57995(15) 0.53213(15) 0.0164(4) Uani 1 1 d . . . . .
C81 C 0.95464(17) 0.69316(16) 0.34673(16) 0.0198(4) Uani 1 1 d . . . . .
C82 C 0.95140(17) 0.58145(16) 0.19574(15) 0.0198(4) Uani 1 1 d . . . . .
C95 C 0.93542(16) 0.64596(16) 0.49880(15) 0.0186(4) Uani 1 1 d . . . . .
H95A H 0.963225 0.589349 0.490837 0.022 Uiso 1 1 calc R . . . .
H95B H 0.991687 0.703499 0.524510 0.022 Uiso 1 1 calc R . . . .
C96 C 0.88907(16) 0.65787(16) 0.56532(15) 0.0169(4) Uani 1 1 d . . . . .
C104 C 0.75374(17) 0.69801(16) 0.75424(15) 0.0187(4) Uani 1 1 d . . . . .
H104 H 0.720491 0.744161 0.733556 0.022 Uiso 1 1 calc R . . . .
C83 C 1.00870(18) 0.58908(17) 0.14819(16) 0.0217(5) Uani 1 1 d . . . . .
C105 C 0.66708(17) 0.61910(16) 0.73734(15) 0.0181(4) Uani 1 1 d . . . . .
C93 C 0.87524(18) 0.49861(17) 0.16081(16) 0.0228(5) Uani 1 1 d . . . . .
H93 H 0.835987 0.493507 0.192386 0.027 Uiso 1 1 calc R . . . .
C99 C 0.76951(17) 0.54496(17) 0.36560(16) 0.0205(5) Uani 1 1 d . . . . .
H99A H 0.794996 0.486989 0.357094 0.025 Uiso 1 1 calc R . . . .
H99B H 0.718567 0.535948 0.304176 0.025 Uiso 1 1 calc R . . . .
C84 C 1.07778(18) 0.68445(17) 0.19977(16) 0.0227(5) Uani 1 1 d . . . . .
C98 C 0.72084(16) 0.55838(16) 0.43159(15) 0.0181(4) Uani 1 1 d . . . . .
H98A H 0.666571 0.499297 0.406122 0.022 Uiso 1 1 calc R . . . .
H98B H 0.688698 0.611854 0.433309 0.022 Uiso 1 1 calc R . . . .
C86 C 1.11136(19) 0.82884(17) 0.33757(17) 0.0244(5) Uani 1 1 d . . . . .
H86 H 1.098273 0.862144 0.388875 0.029 Uiso 1 1 calc R . . . .
C85 C 1.05979(17) 0.73376(17) 0.27649(16) 0.0205(5) Uani 1 1 d . . . . .
C100 C 0.74019(16) 0.61689(15) 0.59464(14) 0.0157(4) Uani 1 1 d . . . . .
H100 H 0.711401 0.667866 0.579714 0.019 Uiso 1 1 calc R . . . .
C115 C 0.72728(19) 0.75086(18) 0.89174(17) 0.0271(5) Uani 1 1 d . . . . .
H11A H 0.718828 0.816469 0.916628 0.032 Uiso 1 1 calc R . . . .
H11B H 0.744658 0.728348 0.941099 0.032 Uiso 1 1 calc R . . . .
C116 C 0.81154(19) 0.75122(18) 0.85966(16) 0.0246(5) Uani 1 1 d . . . . .
H11C H 0.848891 0.817726 0.879359 0.030 Uiso 1 1 calc R . . . .
H11D H 0.859946 0.717315 0.884864 0.030 Uiso 1 1 calc R . . . .
C88 C 1.2035(2) 0.8251(2) 0.2466(2) 0.0344(6) Uani 1 1 d . . . . .
H88 H 1.254189 0.857344 0.238091 0.041 Uiso 1 1 calc R . . . .
C94 C 0.85607(17) 0.63262(16) 0.40560(15) 0.0189(4) Uani 1 1 d . . . . .
H94 H 0.830027 0.690962 0.413186 0.023 Uiso 1 1 calc R . . . .
C89 C 1.1510(2) 0.7308(2) 0.18537(19) 0.0302(6) Uani 1 1 d . . . . .
H89 H 1.164461 0.697993 0.134206 0.036 Uiso 1 1 calc R . . . .
C118 C 0.65034(17) 0.53939(16) 0.57336(16) 0.0197(4) Uani 1 1 d . . . . .
H11E H 0.601499 0.514594 0.507143 0.024 Uiso 1 1 calc R . . . .
H11F H 0.675153 0.485184 0.582901 0.024 Uiso 1 1 calc R . . . .
C109 C 0.4646(2) 0.66558(18) 0.93483(17) 0.0252(5) Uani 1 1 d . . . . .
H10A H 0.483166 0.610294 0.946670 0.030 Uiso 1 1 calc R . . . .
H10B H 0.396064 0.641482 0.882194 0.030 Uiso 1 1 calc R . . . .
C111 C 0.3738(2) 0.7072(2) 1.0383(2) 0.0393(7) Uani 1 1 d . . . . .
H111 H 0.310376 0.685212 0.979328 0.047 Uiso 1 1 calc R . . . .
C90 C 0.9917(2) 0.51294(19) 0.06611(17) 0.0284(5) Uani 1 1 d . . . . .
H90 H 1.031195 0.517343 0.034570 0.034 Uiso 1 1 calc R . . . .
C114 C 0.4566(2) 0.5687(2) 0.74726(18) 0.0310(6) Uani 1 1 d . . . . .
H11G H 0.420952 0.609138 0.721201 0.047 Uiso 1 1 calc GR . . . .
H11H H 0.414796 0.536544 0.766561 0.047 Uiso 1 1 calc GR . . . .
H11I H 0.469502 0.520310 0.700127 0.047 Uiso 1 1 calc GR . . . .
C91 C 0.9166(2) 0.43093(19) 0.03120(17) 0.0309(6) Uani 1 1 d . . . . .
H91 H 0.903669 0.378480 -0.025394 0.037 Uiso 1 1 calc R . . . .
C110 C 0.4617(2) 0.73899(18) 1.02062(19) 0.0297(6) Uani 1 1 d . . . . .
H11J H 0.457740 0.799511 1.013948 0.036 Uiso 1 1 calc R . . . .
H11K H 0.525940 0.752932 1.075528 0.036 Uiso 1 1 calc R . . . .
C112 C 0.3819(3) 0.6255(2) 1.0639(2) 0.0434(7) Uani 1 1 d . . . . .
H11L H 0.387106 0.571580 1.015110 0.065 Uiso 1 1 calc GR . . . .
H11M H 0.321532 0.605270 1.070538 0.065 Uiso 1 1 calc GR . . . .
H11N H 0.442209 0.645602 1.122790 0.065 Uiso 1 1 calc GR . . . .
C113 C 0.3643(3) 0.7921(2) 1.1125(3) 0.0502(8) Uani 1 1 d . . . . .
H11O H 0.420741 0.809166 1.173171 0.075 Uiso 1 1 calc GR . . . .
H11P H 0.300181 0.774232 1.114389 0.075 Uiso 1 1 calc GR . . . .
H11Q H 0.365934 0.847242 1.097490 0.075 Uiso 1 1 calc GR . . . .
C101 C 0.81343(16) 0.66546(15) 0.69889(15) 0.0169(4) Uani 1 1 d . . . . .
H101 H 0.847896 0.618232 0.716279 0.020 Uiso 1 1 calc R . . . .
C107 C 0.55717(18) 0.63134(17) 0.83137(15) 0.0205(5) Uani 1 1 d . . . . .
H107 H 0.591579 0.588588 0.856996 0.025 Uiso 1 1 calc R . . . .
C102 C 0.89296(17) 0.75173(16) 0.71980(16) 0.0206(5) Uani 1 1 d . . . . .
H10C H 0.863461 0.807142 0.724792 0.025 Uiso 1 1 calc R . . . .
H10D H 0.951048 0.769454 0.780597 0.025 Uiso 1 1 calc R . . . .
C120 C 0.82494(17) 0.48827(16) 0.53408(16) 0.0209(4) Uani 1 1 d . . . . .
H12A H 0.871115 0.475183 0.505441 0.031 Uiso 1 1 calc GR . . . .
H12B H 0.764305 0.433886 0.499470 0.031 Uiso 1 1 calc GR . . . .
H12C H 0.858851 0.497349 0.598567 0.031 Uiso 1 1 calc GR . . . .
C92 C 0.8589(2) 0.42357(19) 0.07780(17) 0.0281(5) Uani 1 1 d . . . . .
H92 H 0.807404 0.366066 0.052197 0.034 Uiso 1 1 calc R . . . .
C106 C 0.62827(18) 0.68162(16) 0.80540(16) 0.0201(4) Uani 1 1 d . . . . .
H106 H 0.591735 0.721609 0.777001 0.024 Uiso 1 1 calc R . . . .
C87 C 1.1827(2) 0.87343(18) 0.32089(19) 0.0292(5) Uani 1 1 d . . . . .
H87 H 1.218626 0.938915 0.361296 0.035 Uiso 1 1 calc R . . . .
C119 C 0.70505(19) 0.54123(17) 0.76510(17) 0.0232(5) Uani 1 1 d . . . . .
H11R H 0.746024 0.514994 0.733705 0.035 Uiso 1 1 calc GR . . . .
H11S H 0.647070 0.489608 0.746862 0.035 Uiso 1 1 calc GR . . . .
H11T H 0.746355 0.569265 0.832512 0.035 Uiso 1 1 calc GR . . . .
C117 C 0.59506(17) 0.57511(17) 0.63323(15) 0.0206(5) Uani 1 1 d . . . . .
H11U H 0.540778 0.520660 0.618054 0.025 Uiso 1 1 calc R . . . .
H11V H 0.562999 0.623981 0.618451 0.025 Uiso 1 1 calc R . . . .
C108 C 0.5391(2) 0.70627(17) 0.90781(17) 0.0245(5) Uani 1 1 d . . . . .
H10E H 0.604732 0.740166 0.963812 0.029 Uiso 1 1 calc R . . . .
H10F H 0.514052 0.754488 0.886466 0.029 Uiso 1 1 calc R . . . .
O7 O 0.6894(2) 0.8236(2) 0.4070(2) 0.0266(6) Uani 0.7219(18) 1 d . . P A 1
O8 O 0.6013(2) 0.67729(18) 0.28963(19) 0.0345(6) Uani 0.7219(18) 1 d . . P A 1
N4 N 0.7225(2) 0.7736(2) 0.2841(3) 0.0248(7) Uani 0.7219(18) 1 d . U P A 1
C145 C 0.37917(17) 0.91725(17) 0.76127(17) 0.0237(5) Uani 1 1 d . . . . .
C137 C 0.54556(18) 0.88599(18) 0.58971(18) 0.0244(5) Uani 1 1 d . . . . .
C144 C 0.33256(18) 0.83730(18) 0.66129(18) 0.0259(5) Uani 1 1 d . . . . .
H144 H 0.349080 0.778011 0.666721 0.031 Uiso 1 1 calc R . . . .
C158 C 0.54415(19) 0.9342(2) 0.74856(18) 0.0293(5) Uani 1 1 d . . . . .
H15A H 0.613946 0.928274 0.775952 0.035 Uiso 1 1 calc R . . . .
H15B H 0.549162 1.000531 0.754117 0.035 Uiso 1 1 calc R . . . .
C143 C 0.3849(2) 0.77739(19) 0.44831(18) 0.0295(5) Uani 1 1 d . . . . .
H143 H 0.351281 0.740405 0.382845 0.035 Uiso 1 1 calc R . . . .
C136 C 0.4800(2) 0.82797(18) 0.48535(18) 0.0264(5) Uani 1 1 d . . . . .
C147 C 0.31066(19) 0.95219(19) 0.88883(18) 0.0280(5) Uani 1 1 d . . . . .
H147 H 0.282923 1.004083 0.874965 0.034 Uiso 1 1 calc R . . . .
C154 C 0.4158(2) 1.0002(2) 0.9708(2) 0.0368(6) Uani 1 1 d . . . . .
H15C H 0.446741 0.950764 0.983897 0.055 Uiso 1 1 calc GR . . . .
H15D H 0.409980 1.043333 1.025590 0.055 Uiso 1 1 calc GR . . . .
H15E H 0.458132 1.037181 0.955443 0.055 Uiso 1 1 calc GR . . . .
C155 C 0.20497(19) 0.8369(2) 0.71627(19) 0.0314(6) Uani 1 1 d . . . . .
H15F H 0.171810 0.775535 0.711634 0.038 Uiso 1 1 calc R . . . .
H15G H 0.162122 0.881678 0.724055 0.038 Uiso 1 1 calc R . . . .
C160 C 0.5701(2) 0.99414(19) 0.6138(2) 0.0302(5) Uani 1 1 d . . . . .
H16A H 0.589089 1.004151 0.568510 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.626366 1.029582 0.676170 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.510374 1.017433 0.612141 0.045 Uiso 1 1 calc GR . . . .
C157 C 0.49103(18) 0.9193(2) 0.80558(18) 0.0278(5) Uani 1 1 d . . . . .
H15H H 0.496570 0.858016 0.810146 0.033 Uiso 1 1 calc R . . . .
H15I H 0.525174 0.972095 0.869258 0.033 Uiso 1 1 calc R . . . .
C146 C 0.31206(18) 0.88097(18) 0.80037(18) 0.0260(5) Uani 1 1 d . . . . .
H146 H 0.335283 0.826846 0.813046 0.031 Uiso 1 1 calc R . . . .
C141 C 0.37756(18) 0.85489(17) 0.60049(17) 0.0236(5) Uani 1 1 d . . . . .
H141 H 0.367703 0.916772 0.597489 0.028 Uiso 1 1 calc R . . . .
C159 C 0.3658(2) 1.01516(18) 0.76341(19) 0.0294(5) Uani 1 1 d . . . . .
H15J H 0.399683 1.033380 0.730462 0.044 Uiso 1 1 calc GR . . . .
H15K H 0.395585 1.063894 0.828005 0.044 Uiso 1 1 calc GR . . . .
H15L H 0.293485 1.010633 0.733111 0.044 Uiso 1 1 calc GR . . . .
C151 C 0.1226(2) 0.9990(2) 1.09089(18) 0.0315(6) Uani 1 1 d . . . . .
H151 H 0.101430 1.048950 1.069389 0.038 Uiso 1 1 calc R . . . .
C124 C 0.7840(2) 0.74764(15) 0.17694(17) 0.0287(11) Uani 0.7219(18) 1 d . U P A
1
C129 C 0.79272(19) 0.69533(18) 0.09655(18) 0.0311(8) Uani 0.7219(18) 1 d G U P A
1
H129 H 0.840071 0.723450 0.081885 0.037 Uiso 0.7219(18) 1 calc R . P A 1
C128 C 0.7321(2) 0.60188(17) 0.03762(14) 0.0345(8) Uani 0.7219(18) 1 d G U P A 1
H128 H 0.738064 0.566136 -0.017325 0.041 Uiso 0.7219(18) 1 calc R . P A 1
C127 C 0.6628(2) 0.56074(15) 0.05908(18) 0.0344(10) Uani 0.7219(18) 1 d G U P A
1
H127 H 0.621421 0.496874 0.018800 0.041 Uiso 0.7219(18) 1 calc R . P A 1
C126 C 0.6541(2) 0.61304(18) 0.13947(19) 0.0326(11) Uani 0.7219(18) 1 d G U P A
1
H126 H 0.606784 0.584924 0.154136 0.039 Uiso 0.7219(18) 1 calc R . P A 1
C125 C 0.7147(2) 0.70649(17) 0.19840(15) 0.0242(7) Uani 0.7219(18) 1 d G U P A 1
C152 C 0.0344(2) 0.9508(3) 1.0998(2) 0.0437(7) Uani 1 1 d . . . . .
H15M H -0.026408 0.924538 1.040221 0.066 Uiso 1 1 calc GR . . . .
H15N H 0.021827 0.998313 1.147761 0.066 Uiso 1 1 calc GR . . . .
H15O H 0.051319 0.898656 1.116989 0.066 Uiso 1 1 calc GR . . . .
C122 C 0.79626(17) 0.85759(15) 0.31378(16) 0.0238(7) Uani 0.7219(18) 1 d D U P A
1
C133 C 0.83452(18) 0.94462(17) 0.39274(15) 0.0263(7) Uani 0.7219(18) 1 d G U P A
1
H133 H 0.809933 0.954376 0.437963 0.032 Uiso 0.7219(18) 1 calc R . P A 1
C132 C 0.9088(2) 1.01738(14) 0.40554(16) 0.0302(9) Uani 0.7219(18) 1 d G U P A 1
H132 H 0.934903 1.076865 0.459506 0.036 Uiso 0.7219(18) 1 calc R . P A 1
C131 C 0.94473(19) 1.00311(18) 0.3394(2) 0.0324(8) Uani 0.7219(18) 1 d G U P A 1
H131 H 0.995466 1.052841 0.348120 0.039 Uiso 0.7219(18) 1 calc R . P A 1
C130 C 0.9065(2) 0.9161(2) 0.26041(18) 0.0314(10) Uani 0.7219(18) 1 d DG U P A 1
H130 H 0.931059 0.906328 0.215192 0.038 Uiso 0.7219(18) 1 calc R . P A 1
C123 C 0.8322(2) 0.84332(16) 0.24761(16) 0.0222(4) Uani 0.7219(18) 1 d DG U P A
1
C121 C 0.6639(3) 0.7515(2) 0.3242(2) 0.0245(7) Uani 0.7219(18) 1 d . . P A 1
C135 C 0.5319(2) 0.8304(2) 0.42505(19) 0.0296(5) Uani 1 1 d . . . . .
H13A H 0.486408 0.785496 0.359530 0.035 Uiso 1 1 calc R . . . .
H13B H 0.545835 0.895913 0.428877 0.035 Uiso 1 1 calc R . . . .
C140 C 0.49179(18) 0.86374(17) 0.64486(17) 0.0231(5) Uani 1 1 d . . . . .
H140 H 0.498301 0.799011 0.641663 0.028 Uiso 1 1 calc R . . . .
C156 C 0.21875(19) 0.8196(2) 0.62825(19) 0.0322(6) Uani 1 1 d . . . . .
H15P H 0.182773 0.752907 0.580037 0.039 Uiso 1 1 calc R . . . .
H15Q H 0.193122 0.864834 0.602591 0.039 Uiso 1 1 calc R . . . .
C149 C 0.2217(2) 0.9735(2) 0.9946(2) 0.0390(7) Uani 1 1 d . . . . .
H14A H 0.287128 1.005547 1.051058 0.047 Uiso 1 1 calc R . . . .
H14B H 0.196595 1.023867 0.976938 0.047 Uiso 1 1 calc R . . . .
C134 C 0.6303(2) 0.8023(2) 0.45564(19) 0.0317(6) Uani 1 1 d . . . . .
H134 H 0.616169 0.732413 0.441059 0.038 Uiso 0.7219(18) 1 calc R . P A 1
H13C H 0.608059 0.737889 0.452904 0.038 Uiso 0.2781(18) 1 calc R . P A 2
C142 C 0.32652(19) 0.77431(19) 0.50223(18) 0.0289(5) Uani 1 1 d . . . . .
H14C H 0.319650 0.711594 0.505271 0.035 Uiso 1 1 calc R . . . .
H14D H 0.257681 0.779582 0.469357 0.035 Uiso 1 1 calc R . . . .
C148 C 0.2397(2) 0.9036(2) 0.9162(2) 0.0321(6) Uani 1 1 d . . . . .
H14E H 0.173660 0.868520 0.860924 0.038 Uiso 1 1 calc R . . . .
H14F H 0.268973 0.855729 0.935553 0.038 Uiso 1 1 calc R . . . .
C138 C 0.6441(2) 0.8540(2) 0.61416(19) 0.0303(6) Uani 1 1 d . . . . .
H13D H 0.690026 0.893903 0.680800 0.036 Uiso 1 1 calc R . . . .
H13E H 0.627762 0.786429 0.604776 0.036 Uiso 1 1 calc R . . . .
C150 C 0.1465(2) 0.9268(2) 1.01787(19) 0.0335(6) Uani 1 1 d . . . . .
H15R H 0.174249 0.880543 1.040870 0.040 Uiso 1 1 calc R . . . .
H15S H 0.082740 0.890225 0.960348 0.040 Uiso 1 1 calc R . . . .
C139 C 0.6999(2) 0.8615(2) 0.5571(2) 0.0338(6) Uani 1 1 d . . . . .
H13F H 0.721673 0.929450 0.569476 0.041 Uiso 1 1 calc R . . . .
H13G H 0.760874 0.837729 0.574865 0.041 Uiso 1 1 calc R . . . .
C153 C 0.2138(2) 1.0503(2) 1.1855(2) 0.0375(6) Uani 1 1 d . . . . .
H15T H 0.195155 1.096898 1.229063 0.056 Uiso 1 1 calc GR . . . .
H15U H 0.268859 1.083851 1.180012 0.056 Uiso 1 1 calc GR . . . .
H15V H 0.236167 1.003048 1.208590 0.056 Uiso 1 1 calc GR . . . .
O7A O 0.6665(6) 0.7803(5) 0.3886(6) 0.0266(6) Uani 0.2781(18) 1 d . . P A 2
C1A C 0.7129(7) 0.8588(7) 0.3901(7) 0.0245(7) Uani 0.2781(18) 1 d . . P A 2
O8A O 0.7224(5) 0.9397(5) 0.4384(5) 0.0345(6) Uani 0.2781(18) 1 d . . P A 2
N4A N 0.7512(6) 0.8343(6) 0.3236(6) 0.0248(7) Uani 0.2781(18) 1 d . . P A 2
C1B C 0.8209(8) 0.8996(7) 0.3217(7) 0.0238(7) Uani 0.2781(18) 1 d D . P A 2
C1C C 0.9406(8) 1.0433(8) 0.3693(8) 0.0302(9) Uani 0.2781(18) 1 d . . P A 2
H1C H 0.977083 1.108247 0.411638 0.036 Uiso 0.2781(18) 1 calc R . P A 2
C1D C 0.8753(9) 0.9960(9) 0.3873(8) 0.0263(7) Uani 0.2781(18) 1 d . . P A 2
H1D H 0.866167 1.026035 0.441619 0.032 Uiso 0.2781(18) 1 calc R . P A 2
C1E C 0.9115(10) 0.9108(10) 0.2323(10) 0.0314(10) Uani 0.2781(18) 1 d D . P A 2
H1E H 0.925876 0.881650 0.180934 0.038 Uiso 0.2781(18) 1 calc R . P A 2
C1F C 0.9563(8) 1.0001(7) 0.2907(8) 0.0324(8) Uani 0.2781(18) 1 d . . P A 2
H1F H 1.000910 1.037095 0.279782 0.039 Uiso 0.2781(18) 1 calc R . P A 2
C1G C 0.7732(11) 0.7590(10) 0.1909(10) 0.0287(11) Uani 0.2781(18) 1 d . . P A 2
C1H C 0.7220(8) 0.7475(9) 0.2482(9) 0.0242(7) Uani 0.2781(18) 1 d . . P A 2
C1I C 0.7597(9) 0.6832(8) 0.1147(7) 0.0311(8) Uani 0.2781(18) 1 d . . P A 2
H1I H 0.799008 0.688867 0.083377 0.037 Uiso 0.2781(18) 1 calc R . P A 2
C1J C 0.6883(10) 0.5943(9) 0.0792(8) 0.0345(8) Uani 0.2781(18) 1 d . . P A 2
H1J H 0.674444 0.541999 0.022159 0.041 Uiso 0.2781(18) 1 calc R . P A 2
C1K C 0.6394(12) 0.5887(11) 0.1337(10) 0.0344(10) Uani 0.2781(18) 1 d . . P A 2
H1K H 0.591319 0.529794 0.111144 0.041 Uiso 0.2781(18) 1 calc R . P A 2
C1L C 0.6544(8) 0.6585(7) 0.2139(7) 0.0326(11) Uani 0.2781(18) 1 d . . P A 2
H1L H 0.619764 0.648085 0.247515 0.039 Uiso 0.2781(18) 1 calc R . P A 2
C1M C 0.8428(8) 0.8587(7) 0.2456(7) 0.0222(4) Uani 0.2781(18) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C1 O1 C14 115.28(18) . . ?
C1 N1 C2 128.8(2) . . ?
C1 N1 C5 122.6(2) . . ?
C5 N1 C2 108.37(19) . . ?
C26 C27 C28 110.58(19) . . ?
C34 C27 C26 112.41(18) . . ?
C34 C27 C28 109.40(19) . . ?
C23 C22 C21 113.53(19) . . ?
C36 C24 C25 104.33(18) . . ?
C21 C24 C36 118.4(2) . . ?
C21 C24 C25 115.73(18) . . ?
C16 C23 C22 125.3(2) . . ?
C3 C2 N1 108.1(2) . . ?
C13 C2 N1 130.9(2) . . ?
C13 C2 C3 121.0(2) . . ?
C27 C26 C35 112.67(18) . . ?
C27 C26 C25 118.96(19) . . ?
C25 C26 C35 103.16(18) . . ?
C29 C28 C27 113.5(2) . . ?
C30 C29 C28 112.5(2) . . ?
C38 C20 C17 113.76(18) . . ?
C38 C20 C21 112.17(18) . . ?
C21 C20 C17 111.69(19) . . ?
O1 C1 N1 110.4(2) . . ?
O2 C1 O1 125.9(2) . . ?
O2 C1 N1 123.6(2) . . ?
C8 C9 C4 118.5(2) . . ?
C9 C4 C5 120.1(2) . . ?
C9 C4 C3 132.5(2) . . ?
C5 C4 C3 107.3(2) . . ?
C23 C16 C15 120.3(2) . . ?
C23 C16 C17 122.4(2) . . ?
C15 C16 C17 117.19(19) . . ?
C37 C38 C20 113.10(19) . . ?
C36 C35 C26 107.07(18) . . ?
O1 C14 C15 105.27(19) . . ?
O1 C14 C19 111.85(18) . . ?
C19 C14 C15 110.6(2) . . ?
C4 C5 N1 108.6(2) . . ?
C6 C5 N1 129.6(2) . . ?
C6 C5 C4 121.8(2) . . ?
C2 C3 C4 107.5(2) . . ?
C10 C3 C2 120.4(2) . . ?
C10 C3 C4 132.1(2) . . ?
C32 C31 C33 109.8(2) . . ?
C32 C31 C30 112.6(2) . . ?
C33 C31 C30 110.2(2) . . ?
C16 C15 C14 112.0(2) . . ?
C13 C12 C11 121.8(3) . . ?
C14 C19 C18 108.65(19) . . ?
C10 C11 C12 120.4(2) . . ?
C38 C37 C25 111.4(2) . . ?
C24 C36 C35 103.16(19) . . ?
C16 C17 C20 109.06(18) . . ?
C16 C17 C40 108.7(2) . . ?
C16 C17 C18 109.67(18) . . ?
C40 C17 C20 111.53(19) . . ?
C18 C17 C20 108.5(2) . . ?
C18 C17 C40 109.3(2) . . ?
C24 C25 C26 99.52(17) . . ?
C37 C25 C24 106.86(18) . . ?
C37 C25 C26 116.8(2) . . ?
C37 C25 C39 110.63(19) . . ?
C39 C25 C24 112.4(2) . . ?
C39 C25 C26 110.14(18) . . ?
C12 C13 C2 117.6(2) . . ?
C22 C21 C20 109.91(18) . . ?
C24 C21 C22 109.85(18) . . ?
C24 C21 C20 109.65(19) . . ?
C7 C6 C5 117.0(2) . . ?
C6 C7 C8 121.8(3) . . ?
C29 C30 C31 114.1(2) . . ?
C9 C8 C7 120.8(2) . . ?
C19 C18 C17 114.3(2) . . ?
C11 C10 C3 118.8(3) . . ?
C41 O3 C54 115.02(18) . . ?
C45 N2 C42 108.05(18) . . ?
C41 N2 C42 122.80(19) . . ?
C41 N2 C45 129.0(2) . . ?
C62 C61 C60 109.33(17) . . ?
C64 C61 C60 109.89(17) . . ?
C64 C61 C62 110.31(18) . . ?
C43 C42 N2 108.6(2) . . ?
C53 C42 N2 130.2(2) . . ?
C53 C42 C43 121.2(2) . . ?
C61 C60 C57 111.68(17) . . ?
C78 C60 C61 111.90(17) . . ?
C78 C60 C57 113.39(17) . . ?
C64 C76 C75 103.70(18) . . ?
O3 C54 C55 110.90(18) . . ?
O3 C54 C59 106.69(18) . . ?
C59 C54 C55 110.48(19) . . ?
C47 C46 C45 117.8(2) . . ?
C46 C45 N2 131.3(2) . . ?
C46 C45 C44 120.5(2) . . ?
C44 C45 N2 108.18(19) . . ?
O4 C41 O3 125.1(2) . . ?
O4 C41 N2 123.7(2) . . ?
O3 C41 N2 111.21(19) . . ?
C60 C78 C77 114.49(18) . . ?
C56 C55 C54 110.28(18) . . ?
C53 C52 C51 121.8(2) . . ?
C56 C63 C62 124.3(2) . . ?
C74 C67 C66 113.5(2) . . ?
C74 C67 C68 110.0(2) . . ?
C68 C67 C66 109.45(19) . . ?
C76 C75 C66 107.12(18) . . ?
C49 C48 C47 120.1(2) . . ?
C45 C44 C43 107.8(2) . . ?
C49 C44 C45 120.6(2) . . ?
C49 C44 C43 131.6(2) . . ?
C67 C66 C75 111.47(18) . . ?
C67 C66 C65 119.90(18) . . ?
C65 C66 C75 103.48(17) . . ?
C54 C59 C58 109.51(18) . . ?
C65 C77 C78 111.45(18) . . ?
C46 C47 C48 122.2(2) . . ?
C63 C62 C61 112.39(19) . . ?
C59 C58 C57 114.90(18) . . ?
C50 C51 C52 120.4(2) . . ?
C51 C50 C43 118.7(2) . . ?
C42 C43 C44 107.3(2) . . ?
C50 C43 C42 120.6(2) . . ?
C50 C43 C44 132.1(2) . . ?
C72 C71 C70 112.3(2) . . ?
C72 C71 C73 109.6(2) . . ?
C73 C71 C70 112.1(3) . . ?
C70 C69 C68 112.6(2) . . ?
C71 C70 C69 114.9(2) . . ?
C42 C53 C52 117.4(2) . . ?
C55 C56 C57 116.46(19) . . ?
C63 C56 C55 120.3(2) . . ?
C63 C56 C57 123.2(2) . . ?
C61 C64 C76 117.85(18) . . ?
C61 C64 C65 114.90(18) . . ?
C76 C64 C65 104.47(17) . . ?
C80 C57 C60 111.70(18) . . ?
C80 C57 C58 109.92(19) . . ?
C58 C57 C60 108.28(17) . . ?
C56 C57 C60 110.74(17) . . ?
C56 C57 C80 108.47(18) . . ?
C56 C57 C58 107.66(17) . . ?
C79 C65 C66 110.24(18) . . ?
C79 C65 C64 112.09(18) . . ?
C77 C65 C79 111.10(18) . . ?
C77 C65 C66 116.95(18) . . ?
C77 C65 C64 106.01(17) . . ?
C64 C65 C66 99.87(17) . . ?
C48 C49 C44 118.8(2) . . ?
C69 C68 C67 115.7(2) . . ?
C81 O5 C94 115.44(17) . . ?
C81 N3 C82 128.6(2) . . ?
C81 N3 C85 122.88(19) . . ?
C82 N3 C85 108.44(18) . . ?
C96 C103 C102 125.3(2) . . ?
C96 C97 C98 109.11(17) . . ?
C96 C97 C100 109.47(17) . . ?
C96 C97 C120 108.94(18) . . ?
C98 C97 C100 107.98(17) . . ?
C120 C97 C98 109.38(18) . . ?
C120 C97 C100 111.91(18) . . ?
O5 C81 N3 110.62(19) . . ?
O6 C81 O5 125.9(2) . . ?
O6 C81 N3 123.5(2) . . ?
C83 C82 N3 108.0(2) . . ?
C93 C82 N3 130.8(2) . . ?
C93 C82 C83 121.1(2) . . ?
C96 C95 C94 109.98(18) . . ?
C103 C96 C97 123.1(2) . . ?
C103 C96 C95 120.3(2) . . ?
C95 C96 C97 116.56(18) . . ?
C116 C104 C105 103.96(17) . . ?
C101 C104 C105 116.28(18) . . ?
C101 C104 C116 118.35(19) . . ?
C82 C83 C84 107.7(2) . . ?
C90 C83 C82 120.4(2) . . ?
C90 C83 C84 131.9(2) . . ?
C104 C105 C106 99.35(17) . . ?
C119 C105 C104 112.67(19) . . ?
C119 C105 C106 110.70(18) . . ?
C119 C105 C117 110.36(19) . . ?
C117 C105 C104 106.23(17) . . ?
C117 C105 C106 117.05(19) . . ?
C92 C93 C82 117.3(2) . . ?
C94 C99 C98 109.39(18) . . ?
C85 C84 C83 107.7(2) . . ?
C89 C84 C83 132.6(2) . . ?
C89 C84 C85 119.8(2) . . ?
C99 C98 C97 114.89(18) . . ?
C87 C86 C85 117.3(2) . . ?
C84 C85 N3 108.1(2) . . ?
C86 C85 N3 130.2(2) . . ?
C86 C85 C84 121.7(2) . . ?
C118 C100 C97 113.25(17) . . ?
C118 C100 C101 111.13(17) . . ?
C101 C100 C97 112.87(17) . . ?
C116 C115 C106 107.04(19) . . ?
C104 C116 C115 103.41(19) . . ?
C89 C88 C87 120.5(2) . . ?
O5 C94 C95 111.28(17) . . ?
O5 C94 C99 106.19(17) . . ?
C99 C94 C95 110.21(18) . . ?
C88 C89 C84 118.8(2) . . ?
C117 C118 C100 113.87(18) . . ?
C108 C109 C110 113.0(2) . . ?
C110 C111 C113 110.3(2) . . ?
C112 C111 C110 112.8(3) . . ?
C112 C111 C113 110.8(3) . . ?
C91 C90 C83 118.7(2) . . ?
C90 C91 C92 120.9(2) . . ?
C109 C110 C111 114.3(2) . . ?
C104 C101 C100 109.11(17) . . ?
C104 C101 C102 110.16(18) . . ?
C102 C101 C100 109.70(17) . . ?
C114 C107 C106 112.27(19) . . ?
C114 C107 C108 110.6(2) . . ?
C108 C107 C106 110.14(19) . . ?
C103 C102 C101 113.23(18) . . ?
C93 C92 C91 121.4(2) . . ?
C115 C106 C105 103.37(18) . . ?
C107 C106 C105 119.09(18) . . ?
C107 C106 C115 112.31(18) . . ?
C86 C87 C88 121.9(2) . . ?
C118 C117 C105 111.90(18) . . ?
C109 C108 C107 114.9(2) . . ?
C121 O7 C134 112.9(3) . . ?
C122 N4 C125 107.3(3) . . ?
C121 N4 C125 121.7(3) . . ?
C121 N4 C122 131.1(3) . . ?
C144 C145 C146 100.84(19) . . ?
C157 C145 C144 106.4(2) . . ?
C157 C145 C146 115.9(2) . . ?
C157 C145 C159 111.8(2) . . ?
C159 C145 C144 111.9(2) . . ?
C159 C145 C146 109.5(2) . . ?
C136 C137 C160 109.7(2) . . ?
C136 C137 C140 110.6(2) . . ?
C136 C137 C138 107.2(2) . . ?
C160 C137 C140 111.2(2) . . ?
C138 C137 C160 109.8(2) . . ?
C138 C137 C140 108.28(19) . . ?
C141 C144 C145 114.3(2) . . ?
C156 C144 C145 104.8(2) . . ?
C156 C144 C141 118.7(2) . . ?
C157 C158 C140 115.0(2) . . ?
C136 C143 C142 124.7(2) . . ?
C143 C136 C137 123.6(2) . . ?
C143 C136 C135 121.2(2) . . ?
C135 C136 C137 115.2(2) . . ?
C154 C147 C146 113.1(2) . . ?
C154 C147 C148 109.9(2) . . ?
C146 C147 C148 111.2(2) . . ?
C156 C155 C146 107.5(2) . . ?
C145 C157 C158 111.4(2) . . ?
C147 C146 C145 118.7(2) . . ?
C147 C146 C155 112.4(2) . . ?
C155 C146 C145 103.4(2) . . ?
C144 C141 C140 109.01(19) . . ?
C142 C141 C144 111.5(2) . . ?
C142 C141 C140 110.1(2) . . ?
C152 C151 C150 111.3(2) . . ?
C153 C151 C152 109.8(2) . . ?
C153 C151 C150 112.7(2) . . ?
C129 C124 C125 120.0 . . ?
C129 C124 C123 132.72(19) . . ?
C125 C124 C123 107.25(19) . . ?
C128 C129 C124 120.0 . . ?
C127 C128 C129 120.0 . . ?
C126 C127 C128 120.0 . . ?
C127 C126 C125 120.0 . . ?
C124 C125 N4 108.7(2) . . ?
C126 C125 N4 131.3(2) . . ?
C126 C125 C124 120.0 . . ?
C133 C122 N4 131.6(2) . . ?
C133 C122 C123 120.0 . . ?
C123 C122 N4 108.4(2) . . ?
C122 C133 C132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C132 C131 C130 120.0 . . ?
C123 C130 C131 120.0 . . ?
C122 C123 C124 108.31(19) . . ?
C130 C123 C124 131.62(19) . . ?
C130 C123 C122 120.0 . . ?
O7 C121 N4 110.5(3) . . ?
O8 C121 O7 125.5(3) . . ?
O8 C121 N4 124.0(3) . . ?
C134 C135 C136 111.1(2) . . ?
C158 C140 C137 112.6(2) . . ?
C158 C140 C141 112.0(2) . . ?
C141 C140 C137 112.87(19) . . ?
C144 C156 C155 104.1(2) . . ?
C150 C149 C148 114.2(2) . . ?
O7 C134 C135 109.7(2) . . ?
C139 C134 O7 104.1(2) . . ?
C139 C134 C135 112.7(2) . . ?
O7A C134 C135 112.2(4) . . ?
O7A C134 C139 121.5(4) . . ?
C143 C142 C141 112.2(2) . . ?
C149 C148 C147 114.0(2) . . ?
C139 C138 C137 114.3(2) . . ?
C149 C150 C151 113.6(2) . . ?
C134 C139 C138 109.2(2) . . ?
C1A O7A C134 112.1(7) . . ?
O7A C1A N4A 110.7(8) . . ?
O8A C1A O7A 127.0(10) . . ?
O8A C1A N4A 122.3(10) . . ?
C1B N4A C1A 123.7(9) . . ?
C1H N4A C1A 126.9(9) . . ?
C1H N4A C1B 109.3(8) . . ?
N4A C1B C1D 129.4(9) . . ?
N4A C1B C1M 112.7(9) . . ?
C1M C1B C1D 117.8(9) . . ?
C1D C1C C1F 122.3(11) . . ?
C1C C1D C1B 117.3(11) . . ?
C1F C1E C1M 119.1(11) . . ?
C1E C1F C1C 121.7(10) . . ?
C1I C1G C1H 119.5(12) . . ?
C1I C1G C1M 134.2(14) . . ?
C1M C1G C1H 105.6(12) . . ?
N4A C1H C1G 107.9(10) . . ?
N4A C1H C1L 134.6(11) . . ?
C1L C1H C1G 117.5(12) . . ?
C1G C1I C1J 122.0(12) . . ?
C1K C1J C1I 115.7(11) . . ?
C1L C1K C1J 125.8(14) . . ?
C1K C1L C1H 119.1(12) . . ?
C1B C1M C1G 104.2(10) . . ?
C1E C1M C1B 121.7(10) . . ?
C1E C1M C1G 133.9(11) . . ?
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
O1 C1 1.336(3) . ?
O1 C14 1.464(3) . ?
O2 C1 1.199(3) . ?
N1 C2 1.414(3) . ?
N1 C1 1.392(3) . ?
N1 C5 1.414(3) . ?
C27 C26 1.536(3) . ?
C27 C28 1.541(3) . ?
C27 C34 1.528(3) . ?
C22 C23 1.501(3) . ?
C22 C21 1.526(3) . ?
C24 C36 1.524(3) . ?
C24 C25 1.541(3) . ?
C24 C21 1.524(3) . ?
C23 C16 1.326(3) . ?
C2 C3 1.406(3) . ?
C2 C13 1.386(4) . ?
C26 C35 1.559(3) . ?
C26 C25 1.558(3) . ?
C28 C29 1.529(3) . ?
C29 C30 1.522(3) . ?
C20 C38 1.537(3) . ?
C20 C17 1.559(3) . ?
C20 C21 1.538(3) . ?
C9 C4 1.394(3) . ?
C9 C8 1.382(4) . ?
C4 C5 1.397(3) . ?
C4 C3 1.453(4) . ?
C32 C31 1.517(4) . ?
C16 C15 1.515(3) . ?
C16 C17 1.522(3) . ?
C38 C37 1.529(3) . ?
C35 C36 1.547(3) . ?
C40 C17 1.540(3) . ?
C14 C15 1.516(3) . ?
C14 C19 1.510(3) . ?
C5 C6 1.391(4) . ?
C3 C10 1.388(4) . ?
C31 C33 1.525(4) . ?
C31 C30 1.538(3) . ?
C12 C11 1.393(4) . ?
C12 C13 1.386(4) . ?
C19 C18 1.532(3) . ?
C11 C10 1.378(4) . ?
C37 C25 1.535(3) . ?
C17 C18 1.540(3) . ?
C25 C39 1.535(3) . ?
C6 C7 1.389(4) . ?
C7 C8 1.390(4) . ?
O4 C41 1.199(3) . ?
O3 C54 1.465(3) . ?
O3 C41 1.340(3) . ?
N2 C42 1.421(3) . ?
N2 C45 1.416(3) . ?
N2 C41 1.386(3) . ?
C61 C60 1.538(3) . ?
C61 C62 1.526(3) . ?
C61 C64 1.522(3) . ?
C42 C43 1.401(3) . ?
C42 C53 1.390(3) . ?
C60 C78 1.533(3) . ?
C60 C57 1.560(3) . ?
C76 C75 1.538(3) . ?
C76 C64 1.524(3) . ?
C54 C55 1.518(3) . ?
C54 C59 1.514(3) . ?
C79 C65 1.536(3) . ?
C46 C45 1.392(3) . ?
C46 C47 1.380(3) . ?
C45 C44 1.408(3) . ?
C78 C77 1.537(3) . ?
C55 C56 1.515(3) . ?
C52 C51 1.394(4) . ?
C52 C53 1.390(4) . ?
C63 C62 1.495(3) . ?
C63 C56 1.332(3) . ?
C67 C66 1.539(3) . ?
C67 C74 1.525(4) . ?
C67 C68 1.536(3) . ?
C75 C66 1.560(3) . ?
C48 C47 1.398(3) . ?
C48 C49 1.377(3) . ?
C44 C43 1.449(3) . ?
C44 C49 1.393(3) . ?
C66 C65 1.554(3) . ?
C59 C58 1.529(3) . ?
C77 C65 1.536(3) . ?
C80 C57 1.542(3) . ?
C58 C57 1.548(3) . ?
C51 C50 1.382(4) . ?
C50 C43 1.386(3) . ?
C72 C71 1.503(4) . ?
C71 C70 1.522(4) . ?
C71 C73 1.516(4) . ?
C69 C70 1.523(3) . ?
C69 C68 1.527(3) . ?
C56 C57 1.525(3) . ?
C64 C65 1.544(3) . ?
O5 C81 1.333(3) . ?
O5 C94 1.464(3) . ?
O6 C81 1.198(3) . ?
N3 C81 1.388(3) . ?
N3 C82 1.417(3) . ?
N3 C85 1.420(3) . ?
C103 C96 1.325(3) . ?
C103 C102 1.491(3) . ?
C97 C96 1.525(3) . ?
C97 C98 1.546(3) . ?
C97 C100 1.557(3) . ?
C97 C120 1.538(3) . ?
C82 C83 1.408(3) . ?
C82 C93 1.391(3) . ?
C95 C96 1.512(3) . ?
C95 C94 1.515(3) . ?
C104 C105 1.546(3) . ?
C104 C116 1.523(3) . ?
C104 C101 1.522(3) . ?
C83 C84 1.447(3) . ?
C83 C90 1.385(3) . ?
C105 C106 1.559(3) . ?
C105 C119 1.531(3) . ?
C105 C117 1.534(3) . ?
C93 C92 1.391(3) . ?
C99 C98 1.527(3) . ?
C99 C94 1.513(3) . ?
C84 C85 1.405(3) . ?
C84 C89 1.393(4) . ?
C86 C85 1.384(3) . ?
C86 C87 1.384(3) . ?
C100 C118 1.536(3) . ?
C100 C101 1.538(3) . ?
C115 C116 1.544(3) . ?
C115 C106 1.553(3) . ?
C88 C89 1.378(4) . ?
C88 C87 1.392(4) . ?
C118 C117 1.533(3) . ?
C109 C110 1.522(3) . ?
C109 C108 1.518(3) . ?
C111 C110 1.523(4) . ?
C111 C112 1.486(5) . ?
C111 C113 1.527(4) . ?
C90 C91 1.374(4) . ?
C114 C107 1.529(3) . ?
C91 C92 1.398(4) . ?
C101 C102 1.529(3) . ?
C107 C106 1.540(3) . ?
C107 C108 1.539(3) . ?
O7 C121 1.335(5) . ?
O7 C134 1.509(4) . ?
O8 C121 1.192(4) . ?
N4 C125 1.417(4) . ?
N4 C122 1.405(4) . ?
N4 C121 1.386(5) . ?
C145 C144 1.540(4) . ?
C145 C157 1.531(3) . ?
C145 C146 1.561(3) . ?
C145 C159 1.537(3) . ?
C137 C136 1.527(4) . ?
C137 C160 1.542(3) . ?
C137 C140 1.555(3) . ?
C137 C138 1.541(3) . ?
C144 C141 1.523(3) . ?
C144 C156 1.521(3) . ?
C158 C157 1.534(3) . ?
C158 C140 1.538(4) . ?
C143 C136 1.325(4) . ?
C143 C142 1.498(4) . ?
C136 C135 1.517(4) . ?
C147 C154 1.527(4) . ?
C147 C146 1.532(4) . ?
C147 C148 1.543(4) . ?
C155 C146 1.557(4) . ?
C155 C156 1.538(4) . ?
C141 C140 1.539(3) . ?
C141 C142 1.523(3) . ?
C151 C152 1.529(4) . ?
C151 C150 1.532(4) . ?
C151 C153 1.520(4) . ?
C124 C129 1.3900 . ?
C124 C125 1.3900 . ?
C124 C123 1.422(3) . ?
C129 C128 1.3900 . ?
C128 C127 1.3900 . ?
C127 C126 1.3900 . ?
C126 C125 1.3900 . ?
C122 C133 1.3900 . ?
C122 C123 1.3900 . ?
C133 C132 1.3900 . ?
C132 C131 1.3900 . ?
C131 C130 1.3900 . ?
C130 C123 1.3900 . ?
C135 C134 1.515(4) . ?
C149 C148 1.527(4) . ?
C149 C150 1.524(4) . ?
C134 C139 1.502(4) . ?
C134 O7A 1.398(9) . ?
C138 C139 1.531(4) . ?
O7A C1A 1.327(11) . ?
C1A O8A 1.185(11) . ?
C1A N4A 1.412(14) . ?
N4A C1B 1.394(12) . ?
N4A C1H 1.371(15) . ?
C1B C1D 1.420(16) . ?
C1B C1M 1.409(10) . ?
C1C C1D 1.353(16) . ?
C1C C1F 1.394(15) . ?
C1E C1F 1.296(18) . ?
C1E C1M 1.378(10) . ?
C1G C1H 1.50(2) . ?
C1G C1I 1.334(18) . ?
C1G C1M 1.498(16) . ?
C1H C1L 1.398(16) . ?
C1I C1J 1.418(18) . ?
C1J C1K 1.407(19) . ?
C1K C1L 1.330(17) . ?
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
O1 C14 C15 C16 -176.38(18) . . . . ?
O1 C14 C19 C18 177.6(2) . . . . ?
N1 C2 C3 C4 -0.3(2) . . . . ?
N1 C2 C3 C10 177.4(2) . . . . ?
N1 C2 C13 C12 -176.9(2) . . . . ?
N1 C5 C6 C7 180.0(2) . . . . ?
C27 C26 C35 C36 148.8(2) . . . . ?
C27 C26 C25 C24 -165.80(19) . . . . ?
C27 C26 C25 C37 79.7(3) . . . . ?
C27 C26 C25 C39 -47.5(3) . . . . ?
C27 C28 C29 C30 -175.3(2) . . . . ?
C22 C23 C16 C15 -177.4(2) . . . . ?
C22 C23 C16 C17 -0.2(4) . . . . ?
C23 C22 C21 C24 -158.77(19) . . . . ?
C23 C22 C21 C20 -38.0(3) . . . . ?
C23 C16 C15 C14 -135.2(2) . . . . ?
C23 C16 C17 C20 21.1(3) . . . . ?
C23 C16 C17 C40 -100.7(3) . . . . ?
C23 C16 C17 C18 139.9(2) . . . . ?
C2 N1 C1 O1 -19.5(3) . . . . ?
C2 N1 C1 O2 161.1(2) . . . . ?
C2 N1 C5 C4 1.2(2) . . . . ?
C2 N1 C5 C6 180.0(2) . . . . ?
C2 C3 C10 C11 0.0(4) . . . . ?
C26 C27 C28 C29 -162.0(2) . . . . ?
C26 C35 C36 C24 9.9(2) . . . . ?
C28 C27 C26 C35 58.4(2) . . . . ?
C28 C27 C26 C25 179.3(2) . . . . ?
C28 C29 C30 C31 177.7(2) . . . . ?
C20 C38 C37 C25 -56.6(3) . . . . ?
C20 C17 C18 C19 167.6(2) . . . . ?
C1 O1 C14 C15 -167.73(19) . . . . ?
C1 O1 C14 C19 72.1(3) . . . . ?
C1 N1 C2 C3 -175.4(2) . . . . ?
C1 N1 C2 C13 2.7(4) . . . . ?
C1 N1 C5 C4 176.41(19) . . . . ?
C1 N1 C5 C6 -4.8(4) . . . . ?
C9 C4 C5 N1 179.5(2) . . . . ?
C9 C4 C5 C6 0.6(3) . . . . ?
C9 C4 C3 C2 -179.9(2) . . . . ?
C9 C4 C3 C10 2.8(4) . . . . ?
C4 C9 C8 C7 -0.8(4) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C4 C3 C10 C11 176.9(2) . . . . ?
C32 C31 C30 C29 66.4(3) . . . . ?
C16 C17 C18 C19 48.6(3) . . . . ?
C38 C20 C17 C16 -179.29(19) . . . . ?
C38 C20 C17 C40 -59.2(3) . . . . ?
C38 C20 C17 C18 61.3(3) . . . . ?
C38 C20 C21 C22 -170.1(2) . . . . ?
C38 C20 C21 C24 -49.3(2) . . . . ?
C38 C37 C25 C24 56.6(2) . . . . ?
C38 C37 C25 C26 166.9(2) . . . . ?
C38 C37 C25 C39 -66.1(3) . . . . ?
C35 C26 C25 C24 -40.2(2) . . . . ?
C35 C26 C25 C37 -154.68(19) . . . . ?
C35 C26 C25 C39 78.1(2) . . . . ?
C40 C17 C18 C19 -70.5(3) . . . . ?
C14 O1 C1 O2 -3.8(3) . . . . ?
C14 O1 C1 N1 176.93(18) . . . . ?
C14 C19 C18 C17 -58.8(3) . . . . ?
C5 N1 C2 C3 -0.5(2) . . . . ?
C5 N1 C2 C13 177.6(2) . . . . ?
C5 N1 C1 O1 166.24(19) . . . . ?
C5 N1 C1 O2 -13.1(3) . . . . ?
C5 C4 C3 C2 1.0(2) . . . . ?
C5 C4 C3 C10 -176.3(2) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C3 C2 C13 C12 1.0(3) . . . . ?
C3 C4 C5 N1 -1.3(2) . . . . ?
C3 C4 C5 C6 179.8(2) . . . . ?
C15 C16 C17 C20 -161.59(19) . . . . ?
C15 C16 C17 C40 76.6(2) . . . . ?
C15 C16 C17 C18 -42.8(3) . . . . ?
C15 C14 C19 C18 60.7(3) . . . . ?
C12 C11 C10 C3 0.9(4) . . . . ?
C19 C14 C15 C16 -55.4(3) . . . . ?
C11 C12 C13 C2 0.0(4) . . . . ?
C34 C27 C26 C35 -179.0(2) . . . . ?
C34 C27 C26 C25 -58.1(3) . . . . ?
C34 C27 C28 C29 73.6(3) . . . . ?
C36 C24 C25 C26 48.0(2) . . . . ?
C36 C24 C25 C37 169.90(19) . . . . ?
C36 C24 C25 C39 -68.5(2) . . . . ?
C36 C24 C21 C22 -59.3(3) . . . . ?
C36 C24 C21 C20 179.86(19) . . . . ?
C33 C31 C30 C29 -170.7(2) . . . . ?
C17 C20 C38 C37 -179.9(2) . . . . ?
C17 C20 C21 C22 60.8(2) . . . . ?
C17 C20 C21 C24 -178.33(18) . . . . ?
C17 C16 C15 C14 47.5(3) . . . . ?
C25 C24 C36 C35 -36.2(2) . . . . ?
C25 C24 C21 C22 175.83(18) . . . . ?
C25 C24 C21 C20 54.9(2) . . . . ?
C25 C26 C35 C36 19.3(2) . . . . ?
C13 C2 C3 C4 -178.6(2) . . . . ?
C13 C2 C3 C10 -1.0(3) . . . . ?
C13 C12 C11 C10 -0.9(4) . . . . ?
C21 C22 C23 C16 8.8(3) . . . . ?
C21 C24 C36 C35 -166.48(19) . . . . ?
C21 C24 C25 C26 179.86(18) . . . . ?
C21 C24 C25 C37 -58.2(2) . . . . ?
C21 C24 C25 C39 63.3(2) . . . . ?
C21 C20 C38 C37 52.1(3) . . . . ?
C21 C20 C17 C16 -51.1(2) . . . . ?
C21 C20 C17 C40 69.0(3) . . . . ?
C21 C20 C17 C18 -170.50(18) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C8 C9 C4 C5 0.6(3) . . . . ?
C8 C9 C4 C3 -178.4(2) . . . . ?
O3 C54 C55 C56 -175.57(18) . . . . ?
O3 C54 C59 C58 179.48(17) . . . . ?
N2 C42 C43 C44 1.8(2) . . . . ?
N2 C42 C43 C50 -179.7(2) . . . . ?
N2 C42 C53 C52 -179.7(2) . . . . ?
N2 C45 C44 C43 0.3(2) . . . . ?
N2 C45 C44 C49 -177.7(2) . . . . ?
C61 C60 C78 C77 49.1(2) . . . . ?
C61 C60 C57 C80 77.8(2) . . . . ?
C61 C60 C57 C58 -161.01(18) . . . . ?
C61 C60 C57 C56 -43.2(2) . . . . ?
C61 C64 C65 C79 60.5(2) . . . . ?
C61 C64 C65 C66 177.17(18) . . . . ?
C61 C64 C65 C77 -60.9(2) . . . . ?
C42 N2 C45 C46 -177.0(2) . . . . ?
C42 N2 C45 C44 0.8(2) . . . . ?
C42 N2 C41 O4 3.0(4) . . . . ?
C42 N2 C41 O3 -176.38(19) . . . . ?
C60 C61 C62 C63 -47.1(2) . . . . ?
C60 C61 C64 C76 -178.59(19) . . . . ?
C60 C61 C64 C65 57.6(2) . . . . ?
C60 C78 C77 C65 -54.4(3) . . . . ?
C76 C75 C66 C67 149.09(19) . . . . ?
C76 C75 C66 C65 18.9(2) . . . . ?
C76 C64 C65 C79 -70.2(2) . . . . ?
C76 C64 C65 C66 46.5(2) . . . . ?
C76 C64 C65 C77 168.40(18) . . . . ?
C54 O3 C41 O4 1.3(3) . . . . ?
C54 O3 C41 N2 -179.32(17) . . . . ?
C54 C55 C56 C63 -124.6(2) . . . . ?
C54 C55 C56 C57 54.3(3) . . . . ?
C54 C59 C58 C57 -56.7(3) . . . . ?
C46 C45 C44 C43 178.4(2) . . . . ?
C46 C45 C44 C49 0.4(3) . . . . ?
C45 N2 C42 C43 -1.7(2) . . . . ?
C45 N2 C42 C53 177.4(2) . . . . ?
C45 N2 C41 O4 -172.7(2) . . . . ?
C45 N2 C41 O3 7.9(3) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C45 C44 C43 C42 -1.3(2) . . . . ?
C45 C44 C43 C50 -179.6(2) . . . . ?
C45 C44 C49 C48 -0.3(3) . . . . ?
C41 O3 C54 C55 -74.8(2) . . . . ?
C41 O3 C54 C59 164.82(19) . . . . ?
C41 N2 C42 C43 -178.2(2) . . . . ?
C41 N2 C42 C53 0.9(4) . . . . ?
C41 N2 C45 C46 -0.8(4) . . . . ?
C41 N2 C45 C44 177.1(2) . . . . ?
C78 C60 C57 C80 -49.7(2) . . . . ?
C78 C60 C57 C58 71.5(2) . . . . ?
C78 C60 C57 C56 -170.72(18) . . . . ?
C78 C77 C65 C79 -65.4(2) . . . . ?
C78 C77 C65 C66 166.88(18) . . . . ?
C78 C77 C65 C64 56.6(2) . . . . ?
C55 C54 C59 C58 58.8(2) . . . . ?
C55 C56 C57 C60 -166.99(18) . . . . ?
C55 C56 C57 C80 70.1(2) . . . . ?
C55 C56 C57 C58 -48.8(2) . . . . ?
C52 C51 C50 C43 -0.4(4) . . . . ?
C63 C56 C57 C60 12.0(3) . . . . ?
C63 C56 C57 C80 -110.9(2) . . . . ?
C63 C56 C57 C58 130.2(2) . . . . ?
C67 C66 C65 C79 -45.9(3) . . . . ?
C67 C66 C65 C77 82.2(3) . . . . ?
C67 C66 C65 C64 -164.03(19) . . . . ?
C75 C76 C64 C61 -163.94(19) . . . . ?
C75 C76 C64 C65 -35.0(2) . . . . ?
C75 C66 C65 C79 79.0(2) . . . . ?
C75 C66 C65 C77 -152.87(19) . . . . ?
C75 C66 C65 C64 -39.1(2) . . . . ?
C66 C67 C68 C69 -165.8(2) . . . . ?
C59 C54 C55 C56 -57.5(2) . . . . ?
C59 C58 C57 C60 169.55(19) . . . . ?
C59 C58 C57 C80 -68.2(2) . . . . ?
C59 C58 C57 C56 49.8(2) . . . . ?
C47 C46 C45 N2 177.4(2) . . . . ?
C47 C46 C45 C44 -0.2(3) . . . . ?
C47 C48 C49 C44 0.0(3) . . . . ?
C62 C61 C60 C78 -169.87(18) . . . . ?
C62 C61 C60 C57 61.8(2) . . . . ?
C62 C61 C64 C76 -58.0(3) . . . . ?
C62 C61 C64 C65 178.19(18) . . . . ?
C62 C63 C56 C55 -179.7(2) . . . . ?
C62 C63 C56 C57 1.3(4) . . . . ?
C51 C52 C53 C42 -0.2(4) . . . . ?
C51 C50 C43 C42 -0.6(4) . . . . ?
C51 C50 C43 C44 177.5(2) . . . . ?
C43 C42 C53 C52 -0.8(4) . . . . ?
C43 C44 C49 C48 -177.7(2) . . . . ?
C72 C71 C70 C69 -68.0(4) . . . . ?
C74 C67 C66 C75 -175.6(2) . . . . ?
C74 C67 C66 C65 -54.6(3) . . . . ?
C74 C67 C68 C69 68.9(3) . . . . ?
C70 C69 C68 C67 175.4(2) . . . . ?
C73 C71 C70 C69 168.2(3) . . . . ?
C53 C42 C43 C44 -177.4(2) . . . . ?
C53 C42 C43 C50 1.2(3) . . . . ?
C53 C52 C51 C50 0.7(4) . . . . ?
C56 C63 C62 C61 16.9(3) . . . . ?
C64 C61 C60 C78 -48.7(2) . . . . ?
C64 C61 C60 C57 -177.01(17) . . . . ?
C64 C61 C62 C63 -168.03(18) . . . . ?
C64 C76 C75 C66 9.6(2) . . . . ?
C57 C60 C78 C77 176.56(18) . . . . ?
C49 C48 C47 C46 0.2(4) . . . . ?
C49 C44 C43 C42 176.4(2) . . . . ?
C49 C44 C43 C50 -1.9(4) . . . . ?
C68 C67 C66 C75 61.2(3) . . . . ?
C68 C67 C66 C65 -177.8(2) . . . . ?
C68 C69 C70 C71 -175.5(3) . . . . ?
N3 C82 C83 C84 -0.3(2) . . . . ?
N3 C82 C83 C90 -179.2(2) . . . . ?
N3 C82 C93 C92 177.9(2) . . . . ?
C97 C100 C118 C117 -179.03(18) . . . . ?
C97 C100 C101 C104 -179.34(17) . . . . ?
C97 C100 C101 C102 59.9(2) . . . . ?
C81 O5 C94 C95 -77.9(2) . . . . ?
C81 O5 C94 C99 162.19(18) . . . . ?
C81 N3 C82 C83 -174.8(2) . . . . ?
C81 N3 C82 C93 7.7(4) . . . . ?
C81 N3 C85 C84 174.2(2) . . . . ?
C81 N3 C85 C86 -6.2(4) . . . . ?
C82 N3 C81 O5 8.0(3) . . . . ?
C82 N3 C81 O6 -172.7(2) . . . . ?
C82 N3 C85 C84 -2.6(2) . . . . ?
C82 N3 C85 C86 177.0(2) . . . . ?
C82 C83 C84 C85 -1.3(3) . . . . ?
C82 C83 C84 C89 180.0(3) . . . . ?
C82 C83 C90 C91 1.4(4) . . . . ?
C82 C93 C92 C91 0.0(3) . . . . ?
C96 C103 C102 C101 11.6(3) . . . . ?
C96 C97 C98 C99 46.9(2) . . . . ?
C96 C97 C100 C118 -173.65(18) . . . . ?
C96 C97 C100 C101 -46.3(2) . . . . ?
C96 C95 C94 O5 -176.75(17) . . . . ?
C96 C95 C94 C99 -59.2(2) . . . . ?
C104 C105 C106 C115 -40.2(2) . . . . ?
C104 C105 C106 C107 -165.55(19) . . . . ?
C104 C105 C117 C118 54.7(2) . . . . ?
C104 C101 C102 C103 -160.82(19) . . . . ?
C83 C82 C93 C92 0.7(3) . . . . ?
C83 C84 C85 N3 2.4(2) . . . . ?
C83 C84 C85 C86 -177.3(2) . . . . ?
C83 C84 C89 C88 177.8(3) . . . . ?
C83 C90 C91 C92 -0.7(4) . . . . ?
C105 C104 C116 C115 -36.5(2) . . . . ?
C105 C104 C101 C100 57.0(2) . . . . ?
C105 C104 C101 C102 177.53(18) . . . . ?
C93 C82 C83 C84 177.5(2) . . . . ?
C93 C82 C83 C90 -1.4(3) . . . . ?
C84 C83 C90 C91 -177.2(2) . . . . ?
C98 C97 C96 C103 133.8(2) . . . . ?
C98 C97 C96 C95 -46.1(2) . . . . ?
C98 C97 C100 C118 67.7(2) . . . . ?
C98 C97 C100 C101 -164.95(17) . . . . ?
C98 C99 C94 O5 -178.84(17) . . . . ?
C98 C99 C94 C95 60.5(2) . . . . ?
C85 N3 C81 O5 -168.18(19) . . . . ?
C85 N3 C81 O6 11.2(3) . . . . ?
C85 N3 C82 C83 1.8(2) . . . . ?
C85 N3 C82 C93 -175.7(2) . . . . ?
C85 C84 C89 C88 -0.8(4) . . . . ?
C85 C86 C87 C88 -0.8(4) . . . . ?
C100 C97 C96 C103 15.9(3) . . . . ?
C100 C97 C96 C95 -164.06(18) . . . . ?
C100 C97 C98 C99 165.79(18) . . . . ?
C100 C118 C117 C105 -55.9(3) . . . . ?
C100 C101 C102 C103 -40.7(3) . . . . ?
C116 C104 C105 C106 48.0(2) . . . . ?
C116 C104 C105 C119 -69.2(2) . . . . ?
C116 C104 C105 C117 169.84(19) . . . . ?
C116 C104 C101 C100 -178.05(19) . . . . ?
C116 C104 C101 C102 -57.6(3) . . . . ?
C116 C115 C106 C105 19.1(2) . . . . ?
C116 C115 C106 C107 148.7(2) . . . . ?
C94 O5 C81 O6 4.7(3) . . . . ?
C94 O5 C81 N3 -176.01(17) . . . . ?
C94 C95 C96 C103 -126.5(2) . . . . ?
C94 C95 C96 C97 53.5(2) . . . . ?
C94 C99 C98 C97 -55.6(3) . . . . ?
C89 C84 C85 N3 -178.7(2) . . . . ?
C89 C84 C85 C86 1.7(4) . . . . ?
C89 C88 C87 C86 1.6(4) . . . . ?
C118 C100 C101 C104 -50.8(2) . . . . ?
C118 C100 C101 C102 -171.61(18) . . . . ?
C90 C83 C84 C85 177.4(2) . . . . ?
C90 C83 C84 C89 -1.4(5) . . . . ?
C90 C91 C92 C93 0.0(4) . . . . ?
C114 C107 C106 C105 -63.1(3) . . . . ?
C114 C107 C106 C115 175.9(2) . . . . ?
C114 C107 C108 C109 51.5(3) . . . . ?
C110 C109 C108 C107 170.7(2) . . . . ?
C112 C111 C110 C109 67.4(3) . . . . ?
C113 C111 C110 C109 -168.2(3) . . . . ?
C101 C104 C105 C106 179.92(19) . . . . ?
C101 C104 C105 C119 62.7(2) . . . . ?
C101 C104 C105 C117 -58.2(2) . . . . ?
C101 C104 C116 C115 -167.2(2) . . . . ?
C101 C100 C118 C117 52.7(2) . . . . ?
C102 C103 C96 C97 1.3(4) . . . . ?
C102 C103 C96 C95 -178.8(2) . . . . ?
C120 C97 C96 C103 -106.8(2) . . . . ?
C120 C97 C96 C95 73.3(2) . . . . ?
C120 C97 C98 C99 -72.2(2) . . . . ?
C120 C97 C100 C118 -52.8(2) . . . . ?
C120 C97 C100 C101 74.6(2) . . . . ?
C106 C105 C117 C118 164.47(19) . . . . ?
C106 C115 C116 C104 10.3(3) . . . . ?
C106 C107 C108 C109 176.3(2) . . . . ?
C87 C86 C85 N3 179.6(2) . . . . ?
C87 C86 C85 C84 -0.9(4) . . . . ?
C87 C88 C89 C84 -0.8(4) . . . . ?
C119 C105 C106 C115 78.5(2) . . . . ?
C119 C105 C106 C107 -46.9(3) . . . . ?
C119 C105 C117 C118 -67.7(2) . . . . ?
C117 C105 C106 C115 -153.89(19) . . . . ?
C117 C105 C106 C107 80.7(3) . . . . ?
C108 C109 C110 C111 168.3(2) . . . . ?
C108 C107 C106 C105 173.1(2) . . . . ?
C108 C107 C106 C115 52.2(3) . . . . ?
O7 C134 C139 C138 174.3(2) . . . . ?
N4 C122 C133 C132 180.0(3) . . . . ?
N4 C122 C123 C124 -2.6(3) . . . . ?
N4 C122 C123 C130 -180.0(2) . . . . ?
C145 C144 C141 C140 59.4(3) . . . . ?
C145 C144 C141 C142 -178.8(2) . . . . ?
C145 C144 C156 C155 -33.7(3) . . . . ?
C137 C136 C135 C134 53.0(3) . . . . ?
C137 C138 C139 C134 -57.6(3) . . . . ?
C144 C145 C157 C158 56.2(3) . . . . ?
C144 C145 C146 C147 -162.4(2) . . . . ?
C144 C145 C146 C155 -37.1(2) . . . . ?
C144 C141 C140 C137 -177.7(2) . . . . ?
C144 C141 C140 C158 -49.3(3) . . . . ?
C144 C141 C142 C143 -166.2(2) . . . . ?
C143 C136 C135 C134 -126.0(3) . . . . ?
C136 C137 C140 C158 -168.6(2) . . . . ?
C136 C137 C140 C141 -40.5(3) . . . . ?
C136 C137 C138 C139 54.5(3) . . . . ?
C136 C143 C142 C141 15.0(4) . . . . ?
C136 C135 C134 O7 -169.2(2) . . . . ?
C136 C135 C134 C139 -53.8(3) . . . . ?
C136 C135 C134 O7A 164.9(4) . . . . ?
C154 C147 C146 C145 -56.2(3) . . . . ?
C154 C147 C146 C155 -177.0(2) . . . . ?
C154 C147 C148 C149 63.0(3) . . . . ?
C160 C137 C136 C143 -113.8(3) . . . . ?
C160 C137 C136 C135 67.2(3) . . . . ?
C160 C137 C140 C158 -46.5(3) . . . . ?
C160 C137 C140 C141 81.6(3) . . . . ?
C160 C137 C138 C139 -64.6(3) . . . . ?
C157 C145 C144 C141 -62.6(3) . . . . ?
C157 C145 C144 C156 165.8(2) . . . . ?
C157 C145 C146 C147 83.3(3) . . . . ?
C157 C145 C146 C155 -151.5(2) . . . . ?
C157 C158 C140 C137 176.7(2) . . . . ?
C157 C158 C140 C141 48.2(3) . . . . ?
C146 C145 C144 C141 176.00(19) . . . . ?
C146 C145 C144 C156 44.4(2) . . . . ?
C146 C145 C157 C158 167.4(2) . . . . ?
C146 C147 C148 C149 -170.9(2) . . . . ?
C146 C155 C156 C144 9.5(3) . . . . ?
C141 C144 C156 C155 -162.7(2) . . . . ?
C159 C145 C144 C141 59.7(3) . . . . ?
C159 C145 C144 C156 -71.9(3) . . . . ?
C159 C145 C157 C158 -66.2(3) . . . . ?
C159 C145 C146 C147 -44.3(3) . . . . ?
C159 C145 C146 C155 80.9(2) . . . . ?
C124 C129 C128 C127 0.0 . . . . ?
C129 C124 C125 N4 178.8(2) . . . . ?
C129 C124 C125 C126 0.0 . . . . ?
C129 C124 C123 C122 -178.62(19) . . . . ?
C129 C124 C123 C130 -1.6(4) . . . . ?
C129 C128 C127 C126 0.0 . . . . ?
C128 C127 C126 C125 0.0 . . . . ?
C127 C126 C125 N4 -178.5(3) . . . . ?
C127 C126 C125 C124 0.0 . . . . ?
C125 N4 C122 C133 -179.2(2) . . . . ?
C125 N4 C122 C123 0.8(3) . . . . ?
C125 N4 C121 O7 176.0(3) . . . . ?
C125 N4 C121 O8 -2.5(5) . . . . ?
C125 C124 C129 C128 0.0 . . . . ?
C125 C124 C123 C122 3.4(2) . . . . ?
C125 C124 C123 C130 -179.63(19) . . . . ?
C152 C151 C150 C149 170.5(3) . . . . ?
C122 N4 C125 C124 1.3(3) . . . . ?
C122 N4 C125 C126 179.9(2) . . . . ?
C122 N4 C121 O7 -3.7(5) . . . . ?
C122 N4 C121 O8 177.8(3) . . . . ?
C122 C133 C132 C131 0.0 . . . . ?
C133 C122 C123 C124 177.4(3) . . . . ?
C133 C122 C123 C130 0.0 . . . . ?
C133 C132 C131 C130 0.0 . . . . ?
C132 C131 C130 C123 0.0 . . . . ?
C131 C130 C123 C124 -176.7(4) . . . . ?
C131 C130 C123 C122 0.0 . . . . ?
C123 C124 C129 C128 -177.8(4) . . . . ?
C123 C124 C125 N4 -2.9(3) . . . . ?
C123 C124 C125 C126 178.3(3) . . . . ?
C123 C122 C133 C132 0.0 . . . . ?
C121 O7 C134 C135 -86.9(3) . . . . ?
C121 O7 C134 C139 152.4(3) . . . . ?
C121 N4 C125 C124 -178.5(3) . . . . ?
C121 N4 C125 C126 0.2(5) . . . . ?
C121 N4 C122 C133 0.6(5) . . . . ?
C121 N4 C122 C123 -179.5(3) . . . . ?
C135 C134 C139 C138 55.6(3) . . . . ?
C135 C134 O7A C1A 79.4(8) . . . . ?
C140 C137 C136 C143 9.2(3) . . . . ?
C140 C137 C136 C135 -169.8(2) . . . . ?
C140 C137 C138 C139 173.8(2) . . . . ?
C140 C158 C157 C145 -52.4(3) . . . . ?
C140 C141 C142 C143 -45.1(3) . . . . ?
C156 C144 C141 C140 -176.1(2) . . . . ?
C156 C144 C141 C142 -54.3(3) . . . . ?
C156 C155 C146 C145 17.6(3) . . . . ?
C156 C155 C146 C147 146.8(2) . . . . ?
C134 O7 C121 O8 0.4(5) . . . . ?
C134 O7 C121 N4 -178.1(2) . . . . ?
C134 O7A C1A O8A -2.3(14) . . . . ?
C134 O7A C1A N4A 178.3(6) . . . . ?
C142 C143 C136 C137 3.7(4) . . . . ?
C142 C143 C136 C135 -177.3(2) . . . . ?
C142 C141 C140 C137 59.7(3) . . . . ?
C142 C141 C140 C158 -171.9(2) . . . . ?
C148 C147 C146 C145 179.5(2) . . . . ?
C148 C147 C146 C155 58.8(3) . . . . ?
C148 C149 C150 C151 -175.2(2) . . . . ?
C138 C137 C136 C143 127.0(3) . . . . ?
C138 C137 C136 C135 -52.0(3) . . . . ?
C138 C137 C140 C158 74.2(3) . . . . ?
C138 C137 C140 C141 -157.7(2) . . . . ?
C150 C149 C148 C147 176.4(2) . . . . ?
C139 C134 O7A C1A -58.0(9) . . . . ?
C153 C151 C150 C149 -65.6(3) . . . . ?
O7A C134 C139 C138 -167.1(4) . . . . ?
O7A C1A N4A C1B -166.1(9) . . . . ?
O7A C1A N4A C1H 19.0(13) . . . . ?
C1A N4A C1B C1D 7.8(16) . . . . ?
C1A N4A C1B C1M -176.7(8) . . . . ?
C1A N4A C1H C1G 172.7(9) . . . . ?
C1A N4A C1H C1L -3.2(18) . . . . ?
O8A C1A N4A C1B 14.5(14) . . . . ?
O8A C1A N4A C1H -160.4(10) . . . . ?
N4A C1B C1D C1C 178.7(10) . . . . ?
N4A C1B C1M C1E -178.7(10) . . . . ?
N4A C1B C1M C1G 4.4(12) . . . . ?
N4A C1H C1L C1K 176.2(12) . . . . ?
C1B N4A C1H C1G -2.8(11) . . . . ?
C1B N4A C1H C1L -178.7(11) . . . . ?
C1D C1B C1M C1E -2.6(14) . . . . ?
C1D C1B C1M C1G -179.6(10) . . . . ?
C1D C1C C1F C1E -2.5(17) . . . . ?
C1F C1C C1D C1B -1.0(16) . . . . ?
C1F C1E C1M C1B -0.8(17) . . . . ?
C1F C1E C1M C1G 175.1(14) . . . . ?
C1G C1H C1L C1K 0.6(16) . . . . ?
C1G C1I C1J C1K -5.4(15) . . . . ?
C1H N4A C1B C1D -176.6(10) . . . . ?
C1H N4A C1B C1M -1.1(12) . . . . ?
C1H C1G C1I C1J 8.1(16) . . . . ?
C1H C1G C1M C1B -5.7(12) . . . . ?
C1H C1G C1M C1E 177.9(12) . . . . ?
C1I C1G C1H N4A 177.7(11) . . . . ?
C1I C1G C1H C1L -5.6(16) . . . . ?
C1I C1G C1M C1B -176.4(13) . . . . ?
C1I C1G C1M C1E 7(2) . . . . ?
C1I C1J C1K C1L 0.1(18) . . . . ?
C1J C1K C1L C1H 2.1(18) . . . . ?
C1M C1B C1D C1C 3.4(14) . . . . ?
C1M C1E C1F C1C 3.4(18) . . . . ?
C1M C1G C1H N4A 5.3(12) . . . . ?
C1M C1G C1H C1L -177.9(10) . . . . ?
C1M C1G C1I C1J 177.8(14) . . . . ?
