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#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517458.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_4517458
loop_
_publ_author_name
'Feng, Jiaxu'
'Huang, You'
_publ_section_title
;
 Phosphine-Catalyzed Remote 1,7-Addition for Synthesis of Diene
 Carboxylates
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              3541
_journal_paper_doi               10.1021/acscatal.0c00588
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C24 H25 N O4'
_chemical_formula_sum            'C24 H25 N O4'
_chemical_formula_weight         391.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
????
;
_cell_angle_alpha                90
_cell_angle_beta                 110.11(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   25.487(5)
_cell_length_b                   9.845(2)
_cell_length_c                   26.272(5)
_cell_measurement_reflns_used    6684
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9504
_cell_measurement_theta_min      1.7018
_cell_volume                     6190(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            74657
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.842
_diffrn_reflns_theta_min         1.374
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear(Rigaku, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 3240 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         29294
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0534
_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)+(0.0627P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                10039
_reflns_number_total             29294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c00588_si_001.cif
_cod_data_source_block           shelxl
_cod_database_code               4517458
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.983
_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. Uiso/Uaniso restraints and constraints
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B), C34(H34A,H34B), C41(H41A,H41B), C58(H58A,
 H58B), C65(H65A,H65B), C82(H82A,H82B), C89(H89A,H89B), C106(H10F,H10G),
 C113(H11D,H11E), C130(H13A,H13B), C137(H13F,H13G)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C22(H22), C23(H23), C28(H28), C29(H29), C30(H30), C31(H31),
  C35(H35), C36(H36), C37(H37), C38(H38), C43(H43), C44(H44), C46(H46),
 C47(H47), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60), C61(H61),
  C62(H62), C67(H67), C68(H68), C70(H70), C71(H71), C76(H76), C77(H77),
 C78(H78), C79(H79), C83(H83), C84(H84), C85(H85), C86(H86), C91(H91), C92(H92),
  C94(H94), C95(H95), C100(H100), C101(H101), C102(H102), C103(H103),
 C107(H107), C108(H108), C109(H109), C110(H110), C115(H115), C116(H116),
 C118(H118), C119(H119), C124(H124), C125(H125), C126(H126), C127(H127),
 C131(H131), C132(H132), C133(H133), C134(H134), C139(H139), C140(H140),
 C142(H142), C143(H143)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C33(H33A,H33B,
 H33C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C57(H57A,H57B,H57C), C64(H64A,
 H64B,H64C), C72(H72A,H72B,H72C), C81(H81A,H81B,H81C), C88(H88A,H88B,H88C),
 C96(H96A,H96B,H96C), C105(H10C,H10D,H10E), C112(H11A,H11B,H11C), C120(H12A,
 H12B,H12C), C129(H12D,H12E,H12F), C136(H13C,H13D,H13E), C144(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.07825(14) 0.6718(4) 0.21969(14) 0.0347(9) Uani 1 1 d . . . . .
O2 O 0.24422(18) 0.0215(5) 0.34093(19) 0.0604(13) Uani 1 1 d . . . . .
O3 O 0.27660(14) 0.0411(4) 0.27181(16) 0.0431(10) Uani 1 1 d . . . . .
O4 O -0.24178(15) 0.3272(5) 0.17797(16) 0.0479(11) Uani 1 1 d . . . . .
O5 O 0.07833(14) 0.6724(4) 0.55278(13) 0.0346(9) Uani 1 1 d . . . . .
O6 O 0.24394(19) 0.0204(5) 0.67400(19) 0.0661(14) Uani 1 1 d . . . . .
O7 O 0.27705(14) 0.0409(4) 0.60585(16) 0.0455(10) Uani 1 1 d . . . . .
O8 O -0.24178(14) 0.3270(4) 0.51177(16) 0.0433(10) Uani 1 1 d . . . . .
O9 O 0.07847(14) 0.6720(4) 0.88620(14) 0.0375(9) Uani 1 1 d . . . . .
O10 O 0.24450(17) 0.0210(5) 1.00776(18) 0.0628(14) Uani 1 1 d . . . . .
O11 O 0.27713(14) 0.0389(4) 0.93872(16) 0.0441(10) Uani 1 1 d . . . . .
O12 O -0.24146(14) 0.3260(4) 0.84496(16) 0.0445(10) Uani 1 1 d . . . . .
O13 O 0.42144(14) 0.7132(4) 0.83408(13) 0.0361(9) Uani 1 1 d . . . . .
O14 O 0.25568(18) 1.3661(5) 0.84486(17) 0.0614(13) Uani 1 1 d . . . . .
O15 O 0.22315(13) 1.3452(4) 0.75429(16) 0.0427(10) Uani 1 1 d . . . . .
O16 O 0.74170(14) 1.0582(4) 1.00598(16) 0.0450(10) Uani 1 1 d . . . . .
O17 O 0.57811(14) 0.2134(4) 0.83278(13) 0.0337(8) Uani 1 1 d . . . . .
O18 O 0.74398(17) 0.8650(5) 0.82235(18) 0.0623(14) Uani 1 1 d . . . . .
O19 O 0.77695(14) 0.8448(4) 0.91244(16) 0.0446(10) Uani 1 1 d . . . . .
O20 O 0.25814(14) 0.5577(4) 0.66049(16) 0.0426(10) Uani 1 1 d . . . . .
O21 O 0.42199(14) 0.7136(4) 0.50071(14) 0.0367(9) Uani 1 1 d . . . . .
O22 O 0.25560(17) 1.3639(5) 0.51146(18) 0.0644(14) Uani 1 1 d . . . . .
O23 O 0.22297(15) 1.3454(4) 0.42076(16) 0.0470(10) Uani 1 1 d . . . . .
O24 O 0.74158(16) 1.0597(4) 0.67258(16) 0.0468(10) Uani 1 1 d . . . . .
N1 N 0.08799(15) 0.6860(4) 0.30929(15) 0.0256(9) Uani 1 1 d . . . . .
N2 N 0.08834(16) 0.6860(4) 0.64349(17) 0.0282(9) Uani 1 1 d . . . . .
N3 N 0.08729(14) 0.6838(4) 0.97617(16) 0.0235(9) Uani 1 1 d . . . . .
N4 N 0.41204(15) 0.7005(4) 0.91793(16) 0.0267(9) Uani 1 1 d . . . . .
N5 N 0.58810(16) 0.2015(4) 0.74916(16) 0.0289(9) Uani 1 1 d . . . . .
N6 N 0.41273(15) 0.7002(4) 0.58455(15) 0.0236(8) Uani 1 1 d . . . . .
C1 C 0.06251(19) 0.6399(5) 0.2572(2) 0.0252(10) Uani 1 1 d . . . . .
C2 C 0.01208(18) 0.5522(5) 0.25428(18) 0.0235(10) Uani 1 1 d . . . . .
C3 C 0.01535(18) 0.5497(5) 0.31151(19) 0.0232(10) Uani 1 1 d . . . . .
C4 C -0.0153(2) 0.4835(6) 0.3383(2) 0.0335(12) Uani 1 1 d . . . . .
H4 H -0.045680 0.427138 0.318316 0.040 Uiso 1 1 calc R . . . .
C5 C -0.0025(2) 0.4979(6) 0.3942(2) 0.0379(13) Uani 1 1 d . . . . .
H5 H -0.024098 0.451197 0.411800 0.045 Uiso 1 1 calc R . . . .
C6 C 0.0410(2) 0.5791(5) 0.4237(2) 0.0316(12) Uani 1 1 d . . . . .
H6 H 0.048735 0.589396 0.461537 0.038 Uiso 1 1 calc R . . . .
C7 C 0.07430(18) 0.6476(5) 0.3989(2) 0.0294(11) Uani 1 1 d . . . . .
H7 H 0.104786 0.703240 0.419137 0.035 Uiso 1 1 calc R . . . .
C8 C 0.06039(18) 0.6297(5) 0.34327(18) 0.0239(10) Uani 1 1 d . . . . .
C9 C 0.13704(19) 0.7724(6) 0.3265(2) 0.0384(14) Uani 1 1 d . . . . .
H9A H 0.170718 0.715833 0.339006 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.135762 0.831197 0.356111 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.137807 0.828435 0.295915 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.01934(18) 0.4118(4) 0.23147(19) 0.0223(10) Uani 1 1 d . . . . .
H10A H -0.014767 0.357509 0.226535 0.027 Uiso 1 1 calc R . . . .
H10B H 0.022440 0.424772 0.195245 0.027 Uiso 1 1 calc R . . . .
C11 C 0.06902(19) 0.3318(5) 0.26587(19) 0.0283(11) Uani 1 1 d . . . . .
H11 H 0.070619 0.309007 0.301506 0.034 Uiso 1 1 calc R . . . .
C12 C 0.1111(2) 0.2902(5) 0.2505(2) 0.0324(12) Uani 1 1 d . . . . .
H12 H 0.111249 0.319106 0.216025 0.039 Uiso 1 1 calc R . . . .
C13 C 0.1564(2) 0.2048(5) 0.2823(2) 0.0317(11) Uani 1 1 d . . . . .
H13 H 0.157884 0.178645 0.317551 0.038 Uiso 1 1 calc R . . . .
C14 C 0.19673(19) 0.1605(5) 0.2642(2) 0.0297(11) Uani 1 1 d . . . . .
H14 H 0.196773 0.188673 0.229590 0.036 Uiso 1 1 calc R . . . .
C15 C 0.2398(2) 0.0708(7) 0.2967(2) 0.0406(14) Uani 1 1 d . . . . .
C16 C 0.3198(2) -0.0571(7) 0.2983(3) 0.064(2) Uani 1 1 d . . . . .
H16A H 0.340931 -0.025901 0.335109 0.097 Uiso 1 1 calc GR . . . .
H16B H 0.345123 -0.066626 0.277659 0.097 Uiso 1 1 calc GR . . . .
H16C H 0.302575 -0.145137 0.300106 0.097 Uiso 1 1 calc GR . . . .
C17 C -0.04040(18) 0.6233(5) 0.21596(18) 0.0262(10) Uani 1 1 d . . . . .
H17A H -0.043249 0.713893 0.231165 0.031 Uiso 1 1 calc R . . . .
H17B H -0.035262 0.637891 0.180683 0.031 Uiso 1 1 calc R . . . .
C18 C -0.09526(18) 0.5494(5) 0.20566(18) 0.0229(10) Uani 1 1 d . . . . .
C19 C -0.1299(2) 0.5797(5) 0.2346(2) 0.0312(11) Uani 1 1 d . . . . .
H19 H -0.119375 0.650885 0.260527 0.037 Uiso 1 1 calc R . . . .
C20 C -0.17960(19) 0.5099(5) 0.2273(2) 0.0289(11) Uani 1 1 d . . . . .
H20 H -0.202685 0.532291 0.247798 0.035 Uiso 1 1 calc R . . . .
C21 C -0.1942(2) 0.4056(5) 0.1886(2) 0.0341(13) Uani 1 1 d . . . . .
C22 C -0.1607(2) 0.3773(6) 0.1576(2) 0.0347(12) Uani 1 1 d . . . . .
H22 H -0.171222 0.307975 0.130836 0.042 Uiso 1 1 calc R . . . .
C23 C -0.11212(18) 0.4504(5) 0.1659(2) 0.0283(11) Uani 1 1 d . . . . .
H23 H -0.090012 0.432528 0.143964 0.034 Uiso 1 1 calc R . . . .
C24 C -0.2749(2) 0.3448(6) 0.2108(2) 0.0441(15) Uani 1 1 d . . . . .
H24A H -0.254451 0.312014 0.247464 0.066 Uiso 1 1 calc GR . . . .
H24B H -0.309696 0.293225 0.195444 0.066 Uiso 1 1 calc GR . . . .
H24C H -0.283617 0.441371 0.212147 0.066 Uiso 1 1 calc GR . . . .
C25 C 0.06331(18) 0.6433(5) 0.59006(19) 0.0233(10) Uani 1 1 d . . . . .
C26 C 0.01264(18) 0.5517(4) 0.58722(17) 0.0210(9) Uani 1 1 d . . . . .
C27 C 0.01580(17) 0.5486(5) 0.64619(18) 0.0199(9) Uani 1 1 d . . . . .
C28 C -0.0154(2) 0.4817(5) 0.67133(19) 0.0274(11) Uani 1 1 d . . . . .
H28 H -0.045730 0.425683 0.650968 0.033 Uiso 1 1 calc R . . . .
C29 C -0.0025(2) 0.4964(5) 0.7274(2) 0.0338(12) Uani 1 1 d . . . . .
H29 H -0.024024 0.450373 0.745227 0.041 Uiso 1 1 calc R . . . .
C30 C 0.0419(2) 0.5781(6) 0.7567(2) 0.0364(13) Uani 1 1 d . . . . .
H30 H 0.050435 0.586735 0.794763 0.044 Uiso 1 1 calc R . . . .
C31 C 0.0742(2) 0.6480(5) 0.73216(19) 0.0317(12) Uani 1 1 d . . . . .
H31 H 0.104246 0.705217 0.752194 0.038 Uiso 1 1 calc R . . . .
C32 C 0.06026(19) 0.6296(5) 0.6774(2) 0.0271(11) Uani 1 1 d . . . . .
C33 C 0.13788(18) 0.7715(5) 0.6609(2) 0.0333(12) Uani 1 1 d . . . . .
H33A H 0.167439 0.726284 0.690206 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.128821 0.858664 0.673873 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.150760 0.787235 0.630254 0.050 Uiso 1 1 calc GR . . . .
C34 C 0.02004(19) 0.4113(5) 0.56490(19) 0.0291(11) Uani 1 1 d . . . . .
H34A H -0.014335 0.357668 0.559455 0.035 Uiso 1 1 calc R . . . .
H34B H 0.023799 0.423866 0.528930 0.035 Uiso 1 1 calc R . . . .
C35 C 0.06900(18) 0.3306(5) 0.59972(19) 0.0285(11) Uani 1 1 d . . . . .
H35 H 0.070196 0.305455 0.635018 0.034 Uiso 1 1 calc R . . . .
C36 C 0.11124(18) 0.2921(5) 0.5836(2) 0.0292(11) Uani 1 1 d . . . . .
H36 H 0.111577 0.322789 0.549429 0.035 Uiso 1 1 calc R . . . .
C37 C 0.1560(2) 0.2064(6) 0.6157(2) 0.0355(13) Uani 1 1 d . . . . .
H37 H 0.156787 0.180490 0.650742 0.043 Uiso 1 1 calc R . . . .
C38 C 0.1974(2) 0.1605(6) 0.5983(2) 0.0375(13) Uani 1 1 d . . . . .
H38 H 0.198181 0.189516 0.564122 0.045 Uiso 1 1 calc R . . . .
C39 C 0.2408(2) 0.0672(6) 0.6312(2) 0.0358(13) Uani 1 1 d . . . . .
C40 C 0.3203(2) -0.0558(6) 0.6321(3) 0.0546(17) Uani 1 1 d . . . . .
H40A H 0.342491 -0.022285 0.668238 0.082 Uiso 1 1 calc GR . . . .
H40B H 0.344516 -0.067905 0.610476 0.082 Uiso 1 1 calc GR . . . .
H40C H 0.303260 -0.143038 0.635512 0.082 Uiso 1 1 calc GR . . . .
C41 C -0.03982(17) 0.6254(5) 0.54908(19) 0.0254(10) Uani 1 1 d . . . . .
H41A H -0.042731 0.714977 0.565007 0.030 Uiso 1 1 calc R . . . .
H41B H -0.034593 0.641927 0.513962 0.030 Uiso 1 1 calc R . . . .
C42 C -0.09444(18) 0.5499(5) 0.53840(19) 0.0264(11) Uani 1 1 d . . . . .
C43 C -0.12952(18) 0.5777(5) 0.56827(19) 0.0273(11) Uani 1 1 d . . . . .
H43 H -0.118856 0.646878 0.595090 0.033 Uiso 1 1 calc R . . . .
C44 C -0.1796(2) 0.5076(5) 0.5602(2) 0.0334(12) Uani 1 1 d . . . . .
H44 H -0.202496 0.530328 0.580826 0.040 Uiso 1 1 calc R . . . .
C45 C -0.19541(19) 0.4055(5) 0.5220(2) 0.0305(11) Uani 1 1 d . . . . .
C46 C -0.16175(18) 0.3759(5) 0.4912(2) 0.0293(11) Uani 1 1 d . U . . .
H46 H -0.172578 0.306419 0.464533 0.035 Uiso 1 1 calc R . . . .
C47 C -0.1131(2) 0.4467(5) 0.49930(18) 0.0291(11) Uani 1 1 d . . . . .
H47 H -0.091119 0.424981 0.477613 0.035 Uiso 1 1 calc R . . . .
C48 C -0.2749(2) 0.3466(7) 0.5452(2) 0.0437(15) Uani 1 1 d . . . . .
H48A H -0.252728 0.324202 0.582832 0.066 Uiso 1 1 calc GR . . . .
H48B H -0.307776 0.287450 0.532746 0.066 Uiso 1 1 calc GR . . . .
H48C H -0.286909 0.441621 0.543060 0.066 Uiso 1 1 calc GR . . . .
C49 C 0.06323(19) 0.6421(6) 0.92428(19) 0.0282(11) Uani 1 1 d . . . . .
C50 C 0.01276(16) 0.5513(5) 0.92117(19) 0.0239(10) Uani 1 1 d . . . . .
C51 C 0.01635(18) 0.5491(5) 0.98013(18) 0.0259(11) Uani 1 1 d . . . . .
C52 C -0.0158(2) 0.4798(5) 1.0050(2) 0.0278(11) Uani 1 1 d . . . . .
H52 H -0.045940 0.423003 0.984832 0.033 Uiso 1 1 calc R . . . .
C53 C -0.0019(2) 0.4972(5) 1.0615(2) 0.0324(12) Uani 1 1 d . . . . .
H53 H -0.022754 0.450545 1.079793 0.039 Uiso 1 1 calc R . . . .
C54 C 0.0420(2) 0.5816(6) 1.0908(2) 0.0381(13) Uani 1 1 d . . . . .
H54 H 0.050170 0.593664 1.128610 0.046 Uiso 1 1 calc R . . . .
C55 C 0.0737(2) 0.6481(6) 1.0648(2) 0.0345(12) Uani 1 1 d . . . . .
H55 H 0.103764 0.705084 1.084897 0.041 Uiso 1 1 calc R . . . .
C56 C 0.06139(17) 0.6314(5) 1.00964(18) 0.0223(10) Uani 1 1 d . . . . .
C57 C 0.13644(19) 0.7697(6) 0.9933(2) 0.0350(13) Uani 1 1 d . . . . .
H57A H 0.169397 0.714660 1.012302 0.052 Uiso 1 1 calc GR . . . .
H57B H 0.131870 0.840429 1.017684 0.052 Uiso 1 1 calc GR . . . .
H57C H 0.141283 0.812161 0.961455 0.052 Uiso 1 1 calc GR . . . .
C58 C 0.01966(18) 0.4100(5) 0.89842(18) 0.0256(10) Uani 1 1 d . . . . .
H58A H -0.014695 0.356542 0.893257 0.031 Uiso 1 1 calc R . . . .
H58B H 0.023148 0.422428 0.862323 0.031 Uiso 1 1 calc R . . . .
C59 C 0.06845(17) 0.3302(5) 0.9329(2) 0.0257(10) Uani 1 1 d . . . . .
H59 H 0.069348 0.304610 0.968081 0.031 Uiso 1 1 calc R . . . .
C60 C 0.11078(18) 0.2925(5) 0.9178(2) 0.0293(11) Uani 1 1 d . . . . .
H60 H 0.111456 0.325636 0.884038 0.035 Uiso 1 1 calc R . . . .
C61 C 0.15631(19) 0.2040(6) 0.9488(2) 0.0345(13) Uani 1 1 d . . . . .
H61 H 0.157285 0.175953 0.983732 0.041 Uiso 1 1 calc R . . . .
C62 C 0.19636(18) 0.1603(5) 0.9317(2) 0.0318(12) Uani 1 1 d . . . . .
H62 H 0.196574 0.190022 0.897388 0.038 Uiso 1 1 calc R . . . .
C63 C 0.2410(2) 0.0665(5) 0.9640(2) 0.0348(12) Uani 1 1 d . . . . .
C64 C 0.3199(2) -0.0561(7) 0.9655(3) 0.061(2) Uani 1 1 d . . . . .
H64A H 0.345609 -0.015213 0.998775 0.091 Uiso 1 1 calc GR . . . .
H64B H 0.340594 -0.080659 0.941531 0.091 Uiso 1 1 calc GR . . . .
H64C H 0.303061 -0.137779 0.974653 0.091 Uiso 1 1 calc GR . . . .
C65 C -0.04088(17) 0.6265(5) 0.8815(2) 0.0281(11) Uani 1 1 d . . . . .
H65A H -0.043402 0.717583 0.896458 0.034 Uiso 1 1 calc R . . . .
H65B H -0.036104 0.639374 0.846007 0.034 Uiso 1 1 calc R . . . .
C66 C -0.09543(19) 0.5513(5) 0.8727(2) 0.0282(11) Uani 1 1 d . . . . .
C67 C -0.12945(17) 0.5805(5) 0.9023(2) 0.0257(10) Uani 1 1 d . . . . .
H67 H -0.119113 0.650576 0.928757 0.031 Uiso 1 1 calc R . . . .
C68 C -0.17912(17) 0.5079(6) 0.89392(19) 0.0295(11) Uani 1 1 d . . . . .
H68 H -0.202059 0.529307 0.914669 0.035 Uiso 1 1 calc R . . . .
C69 C -0.19482(19) 0.4061(5) 0.8558(2) 0.0292(11) Uani 1 1 d . . . . .
C70 C -0.1621(2) 0.3772(6) 0.8253(2) 0.0363(13) Uani 1 1 d . . . . .
H70 H -0.173156 0.307757 0.798604 0.044 Uiso 1 1 calc R . . . .
C71 C -0.1125(2) 0.4493(6) 0.8331(2) 0.0337(12) Uani 1 1 d . . . . .
H71 H -0.090316 0.429001 0.811457 0.040 Uiso 1 1 calc R . . . .
C72 C -0.2745(2) 0.3456(6) 0.8788(2) 0.0435(15) Uani 1 1 d . . . . .
H72A H -0.252015 0.324158 0.916393 0.065 Uiso 1 1 calc GR . . . .
H72B H -0.307141 0.285728 0.866675 0.065 Uiso 1 1 calc GR . . . .
H72C H -0.286824 0.440396 0.876363 0.065 Uiso 1 1 calc GR . . . .
C73 C 0.43646(17) 0.7436(5) 0.8817(2) 0.0217(10) Uani 1 1 d . . . . .
C74 C 0.48709(16) 0.8356(5) 0.91221(18) 0.0227(10) Uani 1 1 d . . . . .
C75 C 0.48407(18) 0.8380(4) 0.96804(19) 0.0220(9) Uani 1 1 d . . . . .
C76 C 0.5148(2) 0.9038(5) 1.0152(2) 0.0299(11) Uani 1 1 d . . . . .
H76 H 0.545312 0.960009 1.015725 0.036 Uiso 1 1 calc R . . . .
C77 C 0.5015(2) 0.8882(6) 1.0625(2) 0.0367(13) Uani 1 1 d . . . . .
H77 H 0.522746 0.934620 1.094653 0.044 Uiso 1 1 calc R . . . .
C78 C 0.4575(2) 0.8057(6) 1.0624(2) 0.0338(12) Uani 1 1 d . . . . .
H78 H 0.448992 0.795866 1.094676 0.041 Uiso 1 1 calc R . . . .
C79 C 0.4255(2) 0.7371(5) 1.01588(19) 0.0287(11) Uani 1 1 d . . . . .
H79 H 0.395544 0.679698 1.015901 0.034 Uiso 1 1 calc R . . . .
C80 C 0.43867(19) 0.7552(5) 0.96986(19) 0.0243(10) Uani 1 1 d . . . . .
C81 C 0.3628(2) 0.6154(5) 0.9016(2) 0.0371(13) Uani 1 1 d . . . . .
H81A H 0.329756 0.671069 0.897619 0.056 Uiso 1 1 calc GR . . . .
H81B H 0.366555 0.545527 0.929220 0.056 Uiso 1 1 calc GR . . . .
H81C H 0.358720 0.571765 0.866915 0.056 Uiso 1 1 calc GR . . . .
C82 C 0.48067(19) 0.9754(5) 0.88556(19) 0.0244(10) Uani 1 1 d . . . . .
H82A H 0.514810 1.029029 0.903976 0.029 Uiso 1 1 calc R . . . .
H82B H 0.477937 0.963660 0.847309 0.029 Uiso 1 1 calc R . . . .
C83 C 0.43180(18) 1.0536(6) 0.8868(2) 0.0309(12) Uani 1 1 d . . . . .
H83 H 0.430424 1.077231 0.921371 0.037 Uiso 1 1 calc R . . . .
C84 C 0.38930(18) 1.0939(5) 0.8434(2) 0.0261(10) Uani 1 1 d . . . . .
H84 H 0.388705 1.062937 0.808932 0.031 Uiso 1 1 calc R . . . .
C85 C 0.3442(2) 1.1807(6) 0.8447(2) 0.0347(12) Uani 1 1 d . . . . .
H85 H 0.343475 1.208082 0.879101 0.042 Uiso 1 1 calc R . . . .
C86 C 0.30328(18) 1.2254(6) 0.8004(2) 0.0326(12) Uani 1 1 d . . . . .
H86 H 0.302708 1.196659 0.765649 0.039 Uiso 1 1 calc R . . . .
C87 C 0.2594(2) 1.3173(6) 0.8039(2) 0.0379(13) Uani 1 1 d . . . . .
C88 C 0.1809(2) 1.4426(7) 0.7520(3) 0.0584(18) Uani 1 1 d . . . . .
H88A H 0.157811 1.408769 0.772350 0.088 Uiso 1 1 calc GR . . . .
H88B H 0.157341 1.457530 0.714086 0.088 Uiso 1 1 calc GR . . . .
H88C H 0.198449 1.528485 0.767816 0.088 Uiso 1 1 calc GR . . . .
C89 C 0.54047(17) 0.7605(5) 0.90891(19) 0.0256(10) Uani 1 1 d . . . . .
H89A H 0.543018 0.670306 0.926263 0.031 Uiso 1 1 calc R . . . .
H89B H 0.535384 0.745184 0.870258 0.031 Uiso 1 1 calc R . . . .
C90 C 0.59533(16) 0.8346(5) 0.93528(19) 0.0235(10) Uani 1 1 d . . . . .
C91 C 0.62974(17) 0.8038(5) 0.9883(2) 0.0297(11) Uani 1 1 d . . . . .
H91 H 0.619115 0.733457 1.007550 0.036 Uiso 1 1 calc R . . . .
C92 C 0.6798(2) 0.8754(5) 1.0137(2) 0.0317(11) Uani 1 1 d . . . . .
H92 H 0.702677 0.853584 1.049693 0.038 Uiso 1 1 calc R . . . .
C93 C 0.69553(19) 0.9771(6) 0.9859(2) 0.0307(11) Uani 1 1 d . . . . .
C94 C 0.66209(19) 1.0071(6) 0.9331(2) 0.0349(12) Uani 1 1 d . . . . .
H94 H 0.673323 1.076597 0.913935 0.042 Uiso 1 1 calc R . . . .
C95 C 0.61258(19) 0.9376(5) 0.9076(2) 0.0268(11) Uani 1 1 d . . . . .
H95 H 0.590349 0.959770 0.871438 0.032 Uiso 1 1 calc R . . . .
C96 C 0.7748(2) 1.0394(6) 1.0612(2) 0.0430(14) Uani 1 1 d . . . . .
H96A H 0.753397 1.066728 1.084182 0.064 Uiso 1 1 calc GR . . . .
H96B H 0.808636 1.095107 1.069971 0.064 Uiso 1 1 calc GR . . . .
H96C H 0.785250 0.943530 1.067660 0.064 Uiso 1 1 calc GR . . . .
C97 C 0.56290(19) 0.2442(5) 0.7846(2) 0.0268(11) Uani 1 1 d . . . . .
C98 C 0.51182(18) 0.3325(4) 0.75364(18) 0.0213(9) Uani 1 1 d . . . . .
C99 C 0.51620(18) 0.3354(5) 0.69768(18) 0.0234(10) Uani 1 1 d . . . . .
C100 C 0.48434(19) 0.4045(5) 0.6513(2) 0.0295(11) Uani 1 1 d . . . . .
H100 H 0.454445 0.461629 0.651718 0.035 Uiso 1 1 calc R . . . .
C101 C 0.4973(2) 0.3879(6) 0.6034(2) 0.0342(12) Uani 1 1 d . . . . .
H101 H 0.475710 0.432551 0.570904 0.041 Uiso 1 1 calc R . . . .
C102 C 0.5419(2) 0.3058(5) 0.6045(2) 0.0351(12) Uani 1 1 d . . . . .
H102 H 0.550798 0.296112 0.572353 0.042 Uiso 1 1 calc R . . . .
C103 C 0.5738(2) 0.2378(5) 0.6507(2) 0.0336(12) Uani 1 1 d . . . . .
H103 H 0.604261 0.181849 0.650824 0.040 Uiso 1 1 calc R . . . .
C104 C 0.55987(19) 0.2543(5) 0.69685(19) 0.0252(10) Uani 1 1 d . . . . .
C105 C 0.63745(17) 0.1131(5) 0.7644(2) 0.0331(12) Uani 1 1 d . . . . .
H10C H 0.668705 0.161721 0.759073 0.050 Uiso 1 1 calc GR . . . .
H10D H 0.629033 0.031332 0.741720 0.050 Uiso 1 1 calc GR . . . .
H10E H 0.647563 0.087040 0.802581 0.050 Uiso 1 1 calc GR . . . .
C106 C 0.51956(18) 0.4737(5) 0.78128(19) 0.0275(11) Uani 1 1 d . . . . .
H10F H 0.485305 0.527645 0.763717 0.033 Uiso 1 1 calc R . . . .
H10G H 0.522973 0.460645 0.819650 0.033 Uiso 1 1 calc R . . . .
C107 C 0.56901(18) 0.5553(5) 0.7798(2) 0.0294(11) Uani 1 1 d . . . . .
H107 H 0.570209 0.580900 0.745391 0.035 Uiso 1 1 calc R . . . .
C108 C 0.61121(19) 0.5942(6) 0.8237(2) 0.0339(12) Uani 1 1 d . . . . .
H108 H 0.611307 0.563954 0.858050 0.041 Uiso 1 1 calc R . . . .
C109 C 0.6569(2) 0.6796(6) 0.8221(2) 0.0357(12) Uani 1 1 d . . . . .
H109 H 0.658615 0.704389 0.787786 0.043 Uiso 1 1 calc R . . . .
C110 C 0.6967(2) 0.7250(5) 0.8665(2) 0.0325(12) Uani 1 1 d . . . . .
H110 H 0.696388 0.697417 0.901063 0.039 Uiso 1 1 calc R . . . .
C111 C 0.7406(2) 0.8159(6) 0.8633(2) 0.0373(13) Uani 1 1 d . . . . .
C112 C 0.8201(2) 0.9408(7) 0.9139(3) 0.067(2) Uani 1 1 d . . . . .
H11A H 0.843215 0.903544 0.894129 0.100 Uiso 1 1 calc GR . . . .
H11B H 0.843510 0.957935 0.951630 0.100 Uiso 1 1 calc GR . . . .
H11C H 0.803013 1.026035 0.896909 0.100 Uiso 1 1 calc GR . . . .
C113 C 0.45948(18) 0.2599(5) 0.7573(2) 0.0294(11) Uani 1 1 d . . . . .
H11D H 0.456500 0.169528 0.740005 0.035 Uiso 1 1 calc R . . . .
H11E H 0.464711 0.245010 0.796037 0.035 Uiso 1 1 calc R . . . .
C114 C 0.40576(19) 0.3344(5) 0.73145(18) 0.0268(10) Uani 1 1 d . . . . .
C115 C 0.37041(18) 0.3087(5) 0.6791(2) 0.0289(11) Uani 1 1 d . . . . .
H115 H 0.380927 0.239301 0.659359 0.035 Uiso 1 1 calc R . . . .
C116 C 0.32033(17) 0.3777(5) 0.6530(2) 0.0285(11) Uani 1 1 d . . . . .
H116 H 0.297507 0.354903 0.617079 0.034 Uiso 1 1 calc R . . . .
C117 C 0.30502(19) 0.4805(5) 0.6813(2) 0.0301(11) Uani 1 1 d . . . . .
C118 C 0.3384(2) 0.5082(6) 0.7339(2) 0.0368(12) Uani 1 1 d . . . . .
H118 H 0.327933 0.577586 0.753656 0.044 Uiso 1 1 calc R . . . .
C119 C 0.3875(2) 0.4348(6) 0.7584(2) 0.0347(12) Uani 1 1 d . . . . .
H119 H 0.409303 0.454479 0.794955 0.042 Uiso 1 1 calc R . . . .
C120 C 0.22515(19) 0.5400(7) 0.6047(2) 0.0447(15) Uani 1 1 d . . . . .
H12A H 0.248064 0.558583 0.582246 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.193447 0.602999 0.594977 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.211293 0.446464 0.598669 0.067 Uiso 1 1 calc GR . . . .
C121 C 0.4376(2) 0.7439(5) 0.5485(2) 0.0297(11) Uani 1 1 d . . . . .
C122 C 0.48736(18) 0.8333(5) 0.57898(18) 0.0237(10) Uani 1 1 d . . . . .
C123 C 0.48450(17) 0.8361(5) 0.63586(19) 0.0240(10) Uani 1 1 d . . . . .
C124 C 0.5158(2) 0.9041(5) 0.68172(19) 0.0303(11) Uani 1 1 d . . . . .
H124 H 0.545834 0.960805 0.681440 0.036 Uiso 1 1 calc R . . . .
C125 C 0.5028(2) 0.8888(5) 0.7289(2) 0.0328(12) Uani 1 1 d . . . . .
H125 H 0.524150 0.936198 0.760780 0.039 Uiso 1 1 calc R . . . .
C126 C 0.4600(2) 0.8069(6) 0.7299(2) 0.0366(13) Uani 1 1 d . . . . .
H126 H 0.452774 0.796001 0.762767 0.044 Uiso 1 1 calc R . . . .
C127 C 0.4262(2) 0.7381(5) 0.6829(2) 0.0323(12) Uani 1 1 d . . . . .
H127 H 0.396058 0.681947 0.683292 0.039 Uiso 1 1 calc R . . . .
C128 C 0.43926(18) 0.7565(5) 0.63602(19) 0.0241(10) Uani 1 1 d . . . . .
C129 C 0.3632(2) 0.6144(6) 0.5691(2) 0.0379(13) Uani 1 1 d . . . . .
H12D H 0.329784 0.671525 0.560016 0.057 Uiso 1 1 calc GR . . . .
H12E H 0.364844 0.554371 0.599336 0.057 Uiso 1 1 calc GR . . . .
H12F H 0.361765 0.559582 0.537490 0.057 Uiso 1 1 calc GR . . . .
C130 C 0.47995(18) 0.9745(5) 0.55138(19) 0.0247(10) Uani 1 1 d . . . . .
H13A H 0.514311 1.028284 0.568737 0.030 Uiso 1 1 calc R . . . .
H13B H 0.476020 0.961783 0.512861 0.030 Uiso 1 1 calc R . . . .
C131 C 0.43082(18) 1.0547(5) 0.55383(18) 0.0230(10) Uani 1 1 d . . . . .
H131 H 0.429508 1.078068 0.588459 0.028 Uiso 1 1 calc R . . . .
C132 C 0.38911(19) 1.0949(5) 0.5102(2) 0.0307(11) Uani 1 1 d . . . . .
H132 H 0.389156 1.065316 0.475820 0.037 Uiso 1 1 calc R . . . .
C133 C 0.34357(18) 1.1806(5) 0.5117(2) 0.0288(11) Uani 1 1 d . . . . .
H133 H 0.342243 1.207268 0.545965 0.035 Uiso 1 1 calc R . . . .
C134 C 0.3029(2) 1.2246(5) 0.4666(2) 0.0347(12) Uani 1 1 d . . . . .
H134 H 0.302138 1.194299 0.432010 0.042 Uiso 1 1 calc R . . . .
C135 C 0.2598(2) 1.3189(6) 0.4705(2) 0.0347(13) Uani 1 1 d . . . . .
C136 C 0.1793(2) 1.4411(6) 0.4182(3) 0.0550(18) Uani 1 1 d . . . . .
H13C H 0.157483 1.407312 0.439858 0.083 Uiso 1 1 calc GR . . . .
H13D H 0.154712 1.452130 0.380434 0.083 Uiso 1 1 calc GR . . . .
H13E H 0.195910 1.529011 0.432546 0.083 Uiso 1 1 calc GR . . . .
C137 C 0.54027(17) 0.7607(5) 0.57592(19) 0.0245(10) Uani 1 1 d . . . . .
H13F H 0.543099 0.670400 0.593274 0.029 Uiso 1 1 calc R . . . .
H13G H 0.535364 0.745517 0.537294 0.029 Uiso 1 1 calc R . . . .
C138 C 0.59545(18) 0.8367(5) 0.6027(2) 0.0256(10) Uani 1 1 d . . . . .
C139 C 0.62983(19) 0.8063(5) 0.65521(19) 0.0277(11) Uani 1 1 d . . . . .
H139 H 0.619621 0.735744 0.674658 0.033 Uiso 1 1 calc R . . . .
C140 C 0.67888(19) 0.8779(5) 0.6794(2) 0.0301(11) Uani 1 1 d . . . . .
H140 H 0.702261 0.856537 0.715347 0.036 Uiso 1 1 calc R . . . .
C141 C 0.69371(19) 0.9812(5) 0.6510(2) 0.0331(12) Uani 1 1 d . . . . .
C142 C 0.66114(18) 1.0099(5) 0.59809(18) 0.0278(11) Uani 1 1 d . . . . .
H142 H 0.671960 1.078874 0.578424 0.033 Uiso 1 1 calc R . . . .
C143 C 0.6128(2) 0.9371(5) 0.5743(2) 0.0296(11) Uani 1 1 d . . . . .
H143 H 0.590686 0.955360 0.537669 0.036 Uiso 1 1 calc R . . . .
C144 C 0.7753(2) 1.0408(7) 0.7282(2) 0.0454(15) Uani 1 1 d . . . . .
H14A H 0.753777 1.066343 0.751361 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.808714 1.097814 0.737024 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.786348 0.945195 0.734496 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 0.0033 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
C15 O3 C16 116.8(5) . . ?
C21 O4 C24 118.4(4) . . ?
C39 O7 C40 115.8(5) . . ?
C45 O8 C48 117.4(4) . . ?
C63 O11 C64 115.4(5) . . ?
C69 O12 C72 116.4(4) . . ?
C87 O15 C88 115.9(5) . . ?
C93 O16 C96 116.6(4) . . ?
C111 O19 C112 115.9(5) . . ?
C117 O20 C120 118.0(4) . . ?
C135 O23 C136 116.2(5) . . ?
C141 O24 C144 118.6(4) . . ?
C1 N1 C8 109.2(4) . . ?
C1 N1 C9 124.4(4) . . ?
C8 N1 C9 126.3(4) . . ?
C25 N2 C32 110.8(4) . . ?
C25 N2 C33 122.6(4) . . ?
C32 N2 C33 126.5(4) . . ?
C49 N3 C56 112.4(4) . . ?
C49 N3 C57 122.3(4) . . ?
C56 N3 C57 125.2(4) . . ?
C73 N4 C80 111.8(4) . . ?
C73 N4 C81 121.9(4) . . ?
C80 N4 C81 126.1(4) . . ?
C97 N5 C104 110.4(4) . . ?
C97 N5 C105 123.8(4) . . ?
C104 N5 C105 125.8(4) . . ?
C121 N6 C128 110.9(4) . . ?
C121 N6 C129 123.3(4) . . ?
C128 N6 C129 125.7(4) . . ?
O1 C1 N1 122.9(5) . . ?
O1 C1 C2 127.3(5) . . ?
N1 C1 C2 109.7(4) . . ?
C1 C2 C10 108.3(4) . . ?
C1 C2 C17 107.6(4) . . ?
C3 C2 C1 101.9(4) . . ?
C3 C2 C10 114.1(4) . . ?
C3 C2 C17 114.0(4) . . ?
C17 C2 C10 110.3(4) . . ?
C4 C3 C2 133.0(4) . . ?
C4 C3 C8 116.9(4) . . ?
C8 C3 C2 110.1(4) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 121.7 . . ?
C8 C7 C6 116.7(5) . . ?
C8 C7 H7 121.7 . . ?
C3 C8 N1 108.9(4) . . ?
C7 C8 N1 127.3(4) . . ?
C7 C8 C3 123.7(4) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 108.5 . . ?
C2 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C2 115.1(4) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C10 C11 H11 117.3 . . ?
C12 C11 C10 125.3(5) . . ?
C12 C11 H11 117.3 . . ?
C11 C12 H12 117.6 . . ?
C11 C12 C13 124.8(5) . . ?
C13 C12 H12 117.6 . . ?
C12 C13 H13 118.6 . . ?
C14 C13 C12 122.8(5) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
O2 C15 O3 121.4(5) . . ?
O2 C15 C14 127.4(5) . . ?
O3 C15 C14 111.1(5) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 H17A 108.3 . . ?
C2 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 C2 116.1(4) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 C23 118.5(4) . . ?
C23 C18 C17 120.0(4) . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.7(5) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 121.3 . . ?
C19 C20 C21 117.5(5) . . ?
C21 C20 H20 121.3 . . ?
O4 C21 C20 123.4(5) . . ?
O4 C21 C22 116.2(5) . . ?
C22 C21 C20 120.4(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.9(5) . . ?
C22 C23 H23 119.6 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 N2 125.8(4) . . ?
O5 C25 C26 126.2(4) . . ?
N2 C25 C26 108.0(4) . . ?
C27 C26 C25 102.1(3) . . ?
C27 C26 C34 113.5(4) . . ?
C27 C26 C41 113.5(4) . . ?
C34 C26 C25 109.3(4) . . ?
C34 C26 C41 111.5(4) . . ?
C41 C26 C25 106.1(4) . . ?
C28 C27 C26 131.7(4) . . ?
C28 C27 C32 118.8(4) . . ?
C32 C27 C26 109.4(4) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.0(5) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 121.9 . . ?
C32 C31 C30 116.1(5) . . ?
C32 C31 H31 121.9 . . ?
C27 C32 N2 109.6(4) . . ?
C31 C32 N2 126.6(5) . . ?
C31 C32 C27 123.8(5) . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 108.4 . . ?
C26 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 C26 115.4(4) . . ?
C35 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C34 C35 H35 118.4 . . ?
C36 C35 C34 123.3(5) . . ?
C36 C35 H35 118.4 . . ?
C35 C36 H36 118.5 . . ?
C35 C36 C37 122.9(5) . . ?
C37 C36 H36 118.5 . . ?
C36 C37 H37 118.3 . . ?
C38 C37 C36 123.3(5) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(5) . . ?
C39 C38 H38 119.2 . . ?
O6 C39 O7 124.1(5) . . ?
O6 C39 C38 126.2(5) . . ?
O7 C39 C38 109.7(5) . . ?
O7 C40 H40A 109.5 . . ?
O7 C40 H40B 109.5 . . ?
O7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 C41 H41A 108.5 . . ?
C26 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 C26 115.1(4) . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C43 C42 C41 121.4(4) . . ?
C43 C42 C47 115.4(4) . . ?
C47 C42 C41 123.2(4) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 C42 122.8(5) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(5) . . ?
C45 C44 H44 120.2 . . ?
O8 C45 C44 125.1(5) . . ?
O8 C45 C46 115.6(4) . . ?
C44 C45 C46 119.3(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 H47 118.7 . . ?
C46 C47 C42 122.6(5) . . ?
C46 C47 H47 118.7 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O9 C49 N3 126.0(5) . . ?
O9 C49 C50 125.9(4) . . ?
N3 C49 C50 108.0(4) . . ?
C49 C50 C58 109.7(4) . . ?
C49 C50 C65 106.2(4) . . ?
C51 C50 C49 101.4(4) . . ?
C51 C50 C58 113.9(4) . . ?
C51 C50 C65 114.3(4) . . ?
C58 C50 C65 110.6(4) . . ?
C52 C51 C50 130.3(4) . . ?
C52 C51 C56 121.8(4) . . ?
C56 C51 C50 107.8(4) . . ?
C51 C52 H52 121.4 . . ?
C51 C52 C53 117.2(5) . . ?
C53 C52 H52 121.4 . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.2(5) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(5) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.9(5) . . ?
C56 C55 H55 120.1 . . ?
N3 C56 C51 110.3(4) . . ?
N3 C56 C55 130.0(4) . . ?
C55 C56 C51 119.7(5) . . ?
N3 C57 H57A 109.5 . . ?
N3 C57 H57B 109.5 . . ?
N3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C58 H58A 108.5 . . ?
C50 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C59 C58 C50 114.9(4) . . ?
C59 C58 H58A 108.5 . . ?
C59 C58 H58B 108.5 . . ?
C58 C59 H59 117.9 . . ?
C60 C59 C58 124.2(5) . . ?
C60 C59 H59 117.9 . . ?
C59 C60 H60 117.5 . . ?
C59 C60 C61 125.0(5) . . ?
C61 C60 H60 117.5 . . ?
C60 C61 H61 117.8 . . ?
C62 C61 C60 124.4(5) . . ?
C62 C61 H61 117.8 . . ?
C61 C62 H62 118.7 . . ?
C61 C62 C63 122.7(5) . . ?
C63 C62 H62 118.7 . . ?
O10 C63 O11 124.1(5) . . ?
O10 C63 C62 124.3(5) . . ?
O11 C63 C62 111.6(5) . . ?
O11 C64 H64A 109.5 . . ?
O11 C64 H64B 109.5 . . ?
O11 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C50 C65 H65A 108.7 . . ?
C50 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C66 C65 C50 114.2(4) . . ?
C66 C65 H65A 108.7 . . ?
C66 C65 H65B 108.7 . . ?
C67 C66 C65 122.1(4) . . ?
C67 C66 C71 118.2(4) . . ?
C71 C66 C65 119.7(5) . . ?
C66 C67 H67 119.6 . . ?
C66 C67 C68 120.9(5) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.4(5) . . ?
C69 C68 H68 119.8 . . ?
O12 C69 C68 125.8(5) . . ?
C70 C69 O12 114.6(5) . . ?
C70 C69 C68 119.6(5) . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.6(5) . . ?
C71 C70 H70 119.7 . . ?
C66 C71 H71 119.9 . . ?
C70 C71 C66 120.3(5) . . ?
C70 C71 H71 119.9 . . ?
O12 C72 H72A 109.5 . . ?
O12 C72 H72B 109.5 . . ?
O12 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O13 C73 N4 125.6(4) . . ?
O13 C73 C74 125.9(4) . . ?
N4 C73 C74 108.5(4) . . ?
C73 C74 C89 106.1(4) . . ?
C75 C74 C73 101.6(4) . . ?
C75 C74 C82 113.7(4) . . ?
C75 C74 C89 113.4(4) . . ?
C82 C74 C73 110.5(4) . . ?
C82 C74 C89 110.9(4) . . ?
C76 C75 C74 133.1(4) . . ?
C76 C75 C80 117.0(5) . . ?
C80 C75 C74 109.8(4) . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.5(5) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.3(5) . . ?
C78 C77 H77 119.8 . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.1(5) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 H79 121.2 . . ?
C80 C79 C78 117.7(5) . . ?
C80 C79 H79 121.2 . . ?
N4 C80 C75 108.2(4) . . ?
C79 C80 N4 128.5(4) . . ?
C79 C80 C75 123.3(5) . . ?
N4 C81 H81A 109.5 . . ?
N4 C81 H81B 109.5 . . ?
N4 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C74 C82 H82A 108.6 . . ?
C74 C82 H82B 108.6 . . ?
H82A C82 H82B 107.6 . . ?
C83 C82 C74 114.7(4) . . ?
C83 C82 H82A 108.6 . . ?
C83 C82 H82B 108.6 . . ?
C82 C83 H83 117.3 . . ?
C84 C83 C82 125.4(5) . . ?
C84 C83 H83 117.3 . . ?
C83 C84 H84 117.5 . . ?
C83 C84 C85 125.1(5) . . ?
C85 C84 H84 117.5 . . ?
C84 C85 H85 117.9 . . ?
C86 C85 C84 124.2(5) . . ?
C86 C85 H85 117.9 . . ?
C85 C86 H86 119.0 . . ?
C85 C86 C87 121.9(5) . . ?
C87 C86 H86 119.0 . . ?
O14 C87 O15 122.9(5) . . ?
O14 C87 C86 126.6(5) . . ?
O15 C87 C86 110.4(5) . . ?
O15 C88 H88A 109.5 . . ?
O15 C88 H88B 109.5 . . ?
O15 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C74 C89 H89A 108.5 . . ?
C74 C89 H89B 108.5 . . ?
H89A C89 H89B 107.5 . . ?
C90 C89 C74 115.2(4) . . ?
C90 C89 H89A 108.5 . . ?
C90 C89 H89B 108.5 . . ?
C91 C90 C89 120.9(4) . . ?
C91 C90 C95 118.1(4) . . ?
C95 C90 C89 121.0(4) . . ?
C90 C91 H91 119.4 . . ?
C90 C91 C92 121.1(5) . . ?
C92 C91 H91 119.4 . . ?
C91 C92 H92 120.2 . . ?
C93 C92 C91 119.7(5) . . ?
C93 C92 H92 120.2 . . ?
O16 C93 C92 126.1(5) . . ?
O16 C93 C94 114.3(5) . . ?
C92 C93 C94 119.6(5) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 C93 121.4(5) . . ?
C95 C94 H94 119.3 . . ?
C90 C95 H95 119.9 . . ?
C94 C95 C90 120.1(5) . . ?
C94 C95 H95 119.9 . . ?
O16 C96 H96A 109.5 . . ?
O16 C96 H96B 109.5 . . ?
O16 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O17 C97 N5 124.8(5) . . ?
O17 C97 C98 126.4(4) . . ?
N5 C97 C98 108.8(4) . . ?
C97 C98 C106 108.0(4) . . ?
C97 C98 C113 107.2(4) . . ?
C99 C98 C97 101.1(4) . . ?
C99 C98 C106 113.5(4) . . ?
C99 C98 C113 115.0(4) . . ?
C113 C98 C106 111.1(4) . . ?
C100 C99 C98 130.2(4) . . ?
C104 C99 C98 109.6(4) . . ?
C104 C99 C100 120.2(5) . . ?
C99 C100 H100 120.7 . . ?
C99 C100 C101 118.6(5) . . ?
C101 C100 H100 120.7 . . ?
C100 C101 H101 120.3 . . ?
C102 C101 C100 119.3(5) . . ?
C102 C101 H101 120.3 . . ?
C101 C102 H102 119.0 . . ?
C103 C102 C101 122.1(5) . . ?
C103 C102 H102 119.0 . . ?
C102 C103 H103 121.2 . . ?
C102 C103 C104 117.5(5) . . ?
C104 C103 H103 121.2 . . ?
C99 C104 N5 110.0(4) . . ?
C99 C104 C103 122.3(5) . . ?
C103 C104 N5 127.6(5) . . ?
N5 C105 H10C 109.5 . . ?
N5 C105 H10D 109.5 . . ?
N5 C105 H10E 109.5 . . ?
H10C C105 H10D 109.5 . . ?
H10C C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C98 C106 H10F 108.3 . . ?
C98 C106 H10G 108.3 . . ?
H10F C106 H10G 107.4 . . ?
C107 C106 C98 116.1(4) . . ?
C107 C106 H10F 108.3 . . ?
C107 C106 H10G 108.3 . . ?
C106 C107 H107 117.8 . . ?
C108 C107 C106 124.4(5) . . ?
C108 C107 H107 117.8 . . ?
C107 C108 H108 118.0 . . ?
C107 C108 C109 124.0(5) . . ?
C109 C108 H108 118.0 . . ?
C108 C109 H109 118.4 . . ?
C110 C109 C108 123.2(5) . . ?
C110 C109 H109 118.4 . . ?
C109 C110 H110 119.2 . . ?
C109 C110 C111 121.6(5) . . ?
C111 C110 H110 119.2 . . ?
O18 C111 O19 122.4(6) . . ?
O18 C111 C110 126.0(5) . . ?
O19 C111 C110 111.6(5) . . ?
O19 C112 H11A 109.5 . . ?
O19 C112 H11B 109.5 . . ?
O19 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C98 C113 H11D 108.6 . . ?
C98 C113 H11E 108.6 . . ?
H11D C113 H11E 107.5 . . ?
C114 C113 C98 114.8(4) . . ?
C114 C113 H11D 108.6 . . ?
C114 C113 H11E 108.6 . . ?
C115 C114 C113 122.9(4) . . ?
C115 C114 C119 114.8(5) . . ?
C119 C114 C113 122.3(4) . . ?
C114 C115 H115 117.6 . . ?
C114 C115 C116 124.7(5) . . ?
C116 C115 H115 117.6 . . ?
C115 C116 H116 121.0 . . ?
C117 C116 C115 118.0(5) . . ?
C117 C116 H116 121.0 . . ?
O20 C117 C116 124.1(5) . . ?
O20 C117 C118 116.5(5) . . ?
C118 C117 C116 119.4(5) . . ?
C117 C118 H118 119.8 . . ?
C117 C118 C119 120.4(5) . . ?
C119 C118 H118 119.8 . . ?
C114 C119 C118 122.7(5) . . ?
C114 C119 H119 118.7 . . ?
C118 C119 H119 118.7 . . ?
O20 C120 H12A 109.5 . . ?
O20 C120 H12B 109.5 . . ?
O20 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O21 C121 N6 124.7(5) . . ?
O21 C121 C122 126.9(5) . . ?
N6 C121 C122 108.4(4) . . ?
C121 C122 C130 109.1(4) . . ?
C121 C122 C137 106.7(4) . . ?
C123 C122 C121 102.3(4) . . ?
C123 C122 C130 113.9(4) . . ?
C123 C122 C137 113.3(4) . . ?
C130 C122 C137 110.9(4) . . ?
C124 C123 C122 131.5(4) . . ?
C124 C123 C128 120.2(5) . . ?
C128 C123 C122 108.2(4) . . ?
C123 C124 H124 120.5 . . ?
C123 C124 C125 119.0(5) . . ?
C125 C124 H124 120.5 . . ?
C124 C125 H125 119.5 . . ?
C126 C125 C124 121.0(5) . . ?
C126 C125 H125 119.5 . . ?
C125 C126 H126 119.4 . . ?
C125 C126 C127 121.3(5) . . ?
C127 C126 H126 119.4 . . ?
C126 C127 H127 121.6 . . ?
C128 C127 C126 116.8(5) . . ?
C128 C127 H127 121.6 . . ?
C123 C128 N6 110.1(4) . . ?
C127 C128 N6 128.3(4) . . ?
C127 C128 C123 121.6(5) . . ?
N6 C129 H12D 109.5 . . ?
N6 C129 H12E 109.5 . . ?
N6 C129 H12F 109.5 . . ?
H12D C129 H12E 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C122 C130 H13A 108.5 . . ?
C122 C130 H13B 108.5 . . ?
H13A C130 H13B 107.5 . . ?
C131 C130 C122 114.9(4) . . ?
C131 C130 H13A 108.5 . . ?
C131 C130 H13B 108.5 . . ?
C130 C131 H131 118.2 . . ?
C132 C131 C130 123.5(4) . . ?
C132 C131 H131 118.2 . . ?
C131 C132 H132 117.9 . . ?
C131 C132 C133 124.3(5) . . ?
C133 C132 H132 117.9 . . ?
C132 C133 H133 118.5 . . ?
C134 C133 C132 123.1(5) . . ?
C134 C133 H133 118.5 . . ?
C133 C134 H134 119.7 . . ?
C133 C134 C135 120.6(5) . . ?
C135 C134 H134 119.7 . . ?
O22 C135 O23 123.5(5) . . ?
O22 C135 C134 126.4(5) . . ?
O23 C135 C134 110.1(5) . . ?
O23 C136 H13C 109.5 . . ?
O23 C136 H13D 109.5 . . ?
O23 C136 H13E 109.5 . . ?
H13C C136 H13D 109.5 . . ?
H13C C136 H13E 109.5 . . ?
H13D C136 H13E 109.5 . . ?
C122 C137 H13F 108.5 . . ?
C122 C137 H13G 108.5 . . ?
H13F C137 H13G 107.5 . . ?
C138 C137 C122 115.3(4) . . ?
C138 C137 H13F 108.5 . . ?
C138 C137 H13G 108.5 . . ?
C139 C138 C137 121.1(4) . . ?
C139 C138 C143 118.4(4) . . ?
C143 C138 C137 120.5(4) . . ?
C138 C139 H139 119.7 . . ?
C140 C139 C138 120.6(5) . . ?
C140 C139 H139 119.7 . . ?
C139 C140 H140 120.2 . . ?
C139 C140 C141 119.7(5) . . ?
C141 C140 H140 120.2 . . ?
C140 C141 O24 123.4(5) . . ?
C142 C141 O24 115.9(5) . . ?
C142 C141 C140 120.7(5) . . ?
C141 C142 H142 120.5 . . ?
C143 C142 C141 119.0(5) . . ?
C143 C142 H142 120.5 . . ?
C138 C143 H143 119.2 . . ?
C142 C143 C138 121.6(5) . . ?
C142 C143 H143 119.2 . . ?
O24 C144 H14A 109.5 . . ?
O24 C144 H14B 109.5 . . ?
O24 C144 H14C 109.5 . . ?
H14A C144 H14B 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 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
O1 C1 1.226(6) . ?
O2 C15 1.228(7) . ?
O3 C15 1.347(6) . ?
O3 C16 1.451(7) . ?
O4 C21 1.383(6) . ?
O4 C24 1.409(7) . ?
O5 C25 1.203(5) . ?
O6 C39 1.191(6) . ?
O7 C39 1.339(6) . ?
O7 C40 1.440(6) . ?
O8 C45 1.359(6) . ?
O8 C48 1.425(6) . ?
O9 C49 1.227(6) . ?
O10 C63 1.210(7) . ?
O11 C63 1.334(6) . ?
O11 C64 1.426(6) . ?
O12 C69 1.372(6) . ?
O12 C72 1.431(6) . ?
O13 C73 1.214(5) . ?
O14 C87 1.211(7) . ?
O15 C87 1.343(6) . ?
O15 C88 1.428(7) . ?
O16 C93 1.369(6) . ?
O16 C96 1.418(6) . ?
O17 C97 1.227(6) . ?
O18 C111 1.211(7) . ?
O19 C111 1.335(6) . ?
O19 C112 1.440(7) . ?
O20 C117 1.362(6) . ?
O20 C120 1.427(6) . ?
O21 C121 1.217(6) . ?
O22 C135 1.203(6) . ?
O23 C135 1.345(6) . ?
O23 C136 1.443(6) . ?
O24 C141 1.390(6) . ?
O24 C144 1.431(6) . ?
N1 C1 1.374(6) . ?
N1 C8 1.425(6) . ?
N1 C9 1.450(6) . ?
N2 C25 1.392(6) . ?
N2 C32 1.432(6) . ?
N2 C33 1.454(6) . ?
N3 C49 1.352(6) . ?
N3 C56 1.369(6) . ?
N3 C57 1.449(6) . ?
N4 C73 1.370(6) . ?
N4 C80 1.405(6) . ?
N4 C81 1.446(6) . ?
N5 C97 1.367(6) . ?
N5 C104 1.413(6) . ?
N5 C105 1.468(5) . ?
N6 C121 1.377(6) . ?
N6 C128 1.402(6) . ?
N6 C129 1.455(6) . ?
C1 C2 1.528(6) . ?
C2 C3 1.477(6) . ?
C2 C10 1.544(6) . ?
C2 C17 1.538(6) . ?
C3 C4 1.382(7) . ?
C3 C8 1.406(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.408(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.501(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.335(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.440(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.345(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.440(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.516(6) . ?
C18 C19 1.380(6) . ?
C18 C23 1.385(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(7) . ?
C21 C22 1.396(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(7) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.555(6) . ?
C26 C27 1.524(6) . ?
C26 C34 1.539(6) . ?
C26 C41 1.548(6) . ?
C27 C28 1.366(6) . ?
C27 C32 1.397(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.497(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.340(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.436(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.361(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.468(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.517(6) . ?
C42 C43 1.405(6) . ?
C42 C47 1.407(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.401(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(7) . ?
C45 C46 1.397(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(6) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.545(6) . ?
C50 C51 1.520(6) . ?
C50 C58 1.549(7) . ?
C50 C65 1.588(6) . ?
C51 C52 1.390(6) . ?
C51 C56 1.401(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.412(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.487(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.325(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.456(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.321(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.484(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.521(6) . ?
C66 C67 1.380(7) . ?
C66 C71 1.403(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.403(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.375(7) . ?
C69 C70 1.371(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.403(7) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.554(6) . ?
C74 C75 1.495(6) . ?
C74 C82 1.527(6) . ?
C74 C89 1.577(6) . ?
C75 C76 1.379(6) . ?
C75 C80 1.430(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.404(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.388(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.373(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.474(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.335(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.442(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.343(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.466(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.517(6) . ?
C90 C91 1.401(6) . ?
C90 C95 1.403(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.409(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.375(7) . ?
C93 C94 1.389(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.388(6) . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.544(6) . ?
C98 C99 1.513(6) . ?
C98 C106 1.549(6) . ?
C98 C113 1.546(6) . ?
C99 C100 1.387(6) . ?
C99 C104 1.376(6) . ?
C100 H100 0.9500 . ?
C100 C101 1.417(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.388(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.380(7) . ?
C103 H103 0.9500 . ?
C103 C104 1.387(7) . ?
C105 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C106 H10F 0.9900 . ?
C106 H10G 0.9900 . ?
C106 C107 1.506(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.333(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.449(7) . ?
C109 H109 0.9500 . ?
C109 C110 1.331(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.458(7) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9900 . ?
C113 H11E 0.9900 . ?
C113 C114 1.495(6) . ?
C114 C115 1.385(6) . ?
C114 C119 1.386(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.399(6) . ?
C116 H116 0.9500 . ?
C116 C117 1.388(7) . ?
C117 C118 1.379(7) . ?
C118 H118 0.9500 . ?
C118 C119 1.396(7) . ?
C119 H119 0.9500 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.526(7) . ?
C122 C123 1.521(6) . ?
C122 C130 1.549(6) . ?
C122 C137 1.553(6) . ?
C123 C124 1.369(6) . ?
C123 C128 1.395(6) . ?
C124 H124 0.9500 . ?
C124 C125 1.396(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.365(7) . ?
C126 H126 0.9500 . ?
C126 C127 1.410(7) . ?
C127 H127 0.9500 . ?
C127 C128 1.394(6) . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.500(6) . ?
C131 H131 0.9500 . ?
C131 C132 1.327(6) . ?
C132 H132 0.9500 . ?
C132 C133 1.446(6) . ?
C133 H133 0.9500 . ?
C133 C134 1.349(7) . ?
C134 H134 0.9500 . ?
C134 C135 1.469(7) . ?
C136 H13C 0.9800 . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C137 H13F 0.9900 . ?
C137 H13G 0.9900 . ?
C137 C138 1.534(6) . ?
C138 C139 1.389(6) . ?
C138 C143 1.399(7) . ?
C139 H139 0.9500 . ?
C139 C140 1.385(6) . ?
C140 H140 0.9500 . ?
C140 C141 1.389(7) . ?
C141 C142 1.381(7) . ?
C142 H142 0.9500 . ?
C142 C143 1.376(6) . ?
C143 H143 0.9500 . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 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
O1 C1 C2 C3 179.5(5) . . . . ?
O1 C1 C2 C10 58.9(6) . . . . ?
O1 C1 C2 C17 -60.3(6) . . . . ?
O4 C21 C22 C23 -179.5(4) . . . . ?
O5 C25 C26 C27 178.2(5) . . . . ?
O5 C25 C26 C34 57.8(6) . . . . ?
O5 C25 C26 C41 -62.6(6) . . . . ?
O8 C45 C46 C47 -178.3(4) . . . . ?
O9 C49 C50 C51 178.5(5) . . . . ?
O9 C49 C50 C58 57.7(7) . . . . ?
O9 C49 C50 C65 -61.8(7) . . . . ?
O12 C69 C70 C71 -178.6(5) . . . . ?
O13 C73 C74 C75 179.0(5) . . . . ?
O13 C73 C74 C82 58.0(6) . . . . ?
O13 C73 C74 C89 -62.2(6) . . . . ?
O16 C93 C94 C95 -177.5(4) . . . . ?
O17 C97 C98 C99 178.9(5) . . . . ?
O17 C97 C98 C106 59.5(6) . . . . ?
O17 C97 C98 C113 -60.3(6) . . . . ?
O20 C117 C118 C119 -179.5(5) . . . . ?
O21 C121 C122 C123 178.6(5) . . . . ?
O21 C121 C122 C130 57.7(7) . . . . ?
O21 C121 C122 C137 -62.2(7) . . . . ?
O24 C141 C142 C143 -179.3(4) . . . . ?
N1 C1 C2 C3 -3.2(5) . . . . ?
N1 C1 C2 C10 -123.8(4) . . . . ?
N1 C1 C2 C17 116.9(4) . . . . ?
N2 C25 C26 C27 -1.8(5) . . . . ?
N2 C25 C26 C34 -122.3(4) . . . . ?
N2 C25 C26 C41 117.4(4) . . . . ?
N3 C49 C50 C51 -2.1(5) . . . . ?
N3 C49 C50 C58 -122.8(4) . . . . ?
N3 C49 C50 C65 117.6(4) . . . . ?
N4 C73 C74 C75 -2.0(5) . . . . ?
N4 C73 C74 C82 -122.9(4) . . . . ?
N4 C73 C74 C89 116.8(4) . . . . ?
N5 C97 C98 C99 -2.9(5) . . . . ?
N5 C97 C98 C106 -122.4(4) . . . . ?
N5 C97 C98 C113 117.9(4) . . . . ?
N6 C121 C122 C123 -2.1(5) . . . . ?
N6 C121 C122 C130 -123.0(4) . . . . ?
N6 C121 C122 C137 117.1(4) . . . . ?
C1 N1 C8 C3 -1.9(5) . . . . ?
C1 N1 C8 C7 177.9(5) . . . . ?
C1 C2 C3 C4 -176.0(5) . . . . ?
C1 C2 C3 C8 2.1(5) . . . . ?
C1 C2 C10 C11 63.1(5) . . . . ?
C1 C2 C17 C18 177.7(4) . . . . ?
C2 C3 C4 C5 179.1(5) . . . . ?
C2 C3 C8 N1 -0.3(5) . . . . ?
C2 C3 C8 C7 179.9(4) . . . . ?
C2 C10 C11 C12 -119.4(5) . . . . ?
C2 C17 C18 C19 96.3(5) . . . . ?
C2 C17 C18 C23 -84.7(5) . . . . ?
C3 C2 C10 C11 -49.6(5) . . . . ?
C3 C2 C17 C18 -70.1(5) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C4 C3 C8 N1 178.1(4) . . . . ?
C4 C3 C8 C7 -1.6(7) . . . . ?
C4 C5 C6 C7 -1.2(8) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C6 C7 C8 N1 -179.0(4) . . . . ?
C6 C7 C8 C3 0.7(7) . . . . ?
C8 N1 C1 O1 -179.4(4) . . . . ?
C8 N1 C1 C2 3.3(5) . . . . ?
C8 C3 C4 C5 1.1(7) . . . . ?
C9 N1 C1 O1 -2.4(7) . . . . ?
C9 N1 C1 C2 -179.8(4) . . . . ?
C9 N1 C8 C3 -178.8(4) . . . . ?
C9 N1 C8 C7 0.9(8) . . . . ?
C10 C2 C3 C4 -59.5(7) . . . . ?
C10 C2 C3 C8 118.6(4) . . . . ?
C10 C2 C17 C18 59.7(5) . . . . ?
C10 C11 C12 C13 -175.0(4) . . . . ?
C11 C12 C13 C14 177.0(5) . . . . ?
C12 C13 C14 C15 -177.5(5) . . . . ?
C13 C14 C15 O2 3.1(10) . . . . ?
C13 C14 C15 O3 -178.6(5) . . . . ?
C16 O3 C15 O2 3.1(9) . . . . ?
C16 O3 C15 C14 -175.3(5) . . . . ?
C17 C2 C3 C4 68.4(7) . . . . ?
C17 C2 C3 C8 -113.6(4) . . . . ?
C17 C2 C10 C11 -179.3(4) . . . . ?
C17 C18 C19 C20 -177.6(4) . . . . ?
C17 C18 C23 C22 176.9(4) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C19 C18 C23 C22 -4.1(7) . . . . ?
C19 C20 C21 O4 178.9(4) . . . . ?
C19 C20 C21 C22 -2.2(7) . . . . ?
C20 C21 C22 C23 1.4(8) . . . . ?
C21 C22 C23 C18 1.8(7) . . . . ?
C23 C18 C19 C20 3.4(7) . . . . ?
C24 O4 C21 C20 -5.6(8) . . . . ?
C24 O4 C21 C22 175.5(5) . . . . ?
C25 N2 C32 C27 -0.2(5) . . . . ?
C25 N2 C32 C31 178.8(5) . . . . ?
C25 C26 C27 C28 -177.1(5) . . . . ?
C25 C26 C27 C32 1.7(5) . . . . ?
C25 C26 C34 C35 64.4(5) . . . . ?
C25 C26 C41 C42 177.4(4) . . . . ?
C26 C27 C28 C29 179.1(5) . . . . ?
C26 C27 C32 N2 -1.0(5) . . . . ?
C26 C27 C32 C31 180.0(5) . . . . ?
C26 C34 C35 C36 -118.1(5) . . . . ?
C26 C41 C42 C43 96.1(5) . . . . ?
C26 C41 C42 C47 -82.6(6) . . . . ?
C27 C26 C34 C35 -48.9(5) . . . . ?
C27 C26 C41 C42 -71.2(5) . . . . ?
C27 C28 C29 C30 -0.1(7) . . . . ?
C28 C27 C32 N2 178.0(4) . . . . ?
C28 C27 C32 C31 -1.0(7) . . . . ?
C28 C29 C30 C31 0.5(8) . . . . ?
C29 C30 C31 C32 -1.0(8) . . . . ?
C30 C31 C32 N2 -177.5(5) . . . . ?
C30 C31 C32 C27 1.3(7) . . . . ?
C32 N2 C25 O5 -178.7(5) . . . . ?
C32 N2 C25 C26 1.3(5) . . . . ?
C32 C27 C28 C29 0.4(7) . . . . ?
C33 N2 C25 O5 -1.3(8) . . . . ?
C33 N2 C25 C26 178.8(4) . . . . ?
C33 N2 C32 C27 -177.6(4) . . . . ?
C33 N2 C32 C31 1.4(8) . . . . ?
C34 C26 C27 C28 -59.6(7) . . . . ?
C34 C26 C27 C32 119.2(4) . . . . ?
C34 C26 C41 C42 58.4(5) . . . . ?
C34 C35 C36 C37 -175.3(5) . . . . ?
C35 C36 C37 C38 176.2(5) . . . . ?
C36 C37 C38 C39 -176.7(5) . . . . ?
C37 C38 C39 O6 2.0(9) . . . . ?
C37 C38 C39 O7 -178.3(5) . . . . ?
C40 O7 C39 O6 3.2(9) . . . . ?
C40 O7 C39 C38 -176.6(4) . . . . ?
C41 C26 C27 C28 69.1(6) . . . . ?
C41 C26 C27 C32 -112.1(4) . . . . ?
C41 C26 C34 C35 -178.6(4) . . . . ?
C41 C42 C43 C44 -178.5(4) . . . . ?
C41 C42 C47 C46 177.8(5) . . . . ?
C42 C43 C44 C45 1.0(8) . . . . ?
C43 C42 C47 C46 -1.0(7) . . . . ?
C43 C44 C45 O8 177.5(5) . . . . ?
C43 C44 C45 C46 -1.5(7) . . . . ?
C44 C45 C46 C47 0.8(8) . . . . ?
C45 C46 C47 C42 0.5(8) . . . . ?
C47 C42 C43 C44 0.3(7) . . . . ?
C48 O8 C45 C44 -3.8(7) . . . . ?
C48 O8 C45 C46 175.2(5) . . . . ?
C49 N3 C56 C51 -0.5(6) . . . . ?
C49 N3 C56 C55 179.1(5) . . . . ?
C49 C50 C51 C52 -176.8(5) . . . . ?
C49 C50 C51 C56 1.8(5) . . . . ?
C49 C50 C58 C59 63.9(5) . . . . ?
C49 C50 C65 C66 179.4(4) . . . . ?
C50 C51 C52 C53 179.4(5) . . . . ?
C50 C51 C56 N3 -1.0(5) . . . . ?
C50 C51 C56 C55 179.4(4) . . . . ?
C50 C58 C59 C60 -117.2(5) . . . . ?
C50 C65 C66 C67 95.6(6) . . . . ?
C50 C65 C66 C71 -84.8(6) . . . . ?
C51 C50 C58 C59 -48.9(5) . . . . ?
C51 C50 C65 C66 -69.7(6) . . . . ?
C51 C52 C53 C54 0.7(7) . . . . ?
C52 C51 C56 N3 177.8(4) . . . . ?
C52 C51 C56 C55 -1.9(7) . . . . ?
C52 C53 C54 C55 -1.4(8) . . . . ?
C53 C54 C55 C56 0.5(8) . . . . ?
C54 C55 C56 N3 -178.5(5) . . . . ?
C54 C55 C56 C51 1.1(7) . . . . ?
C56 N3 C49 O9 -178.9(5) . . . . ?
C56 N3 C49 C50 1.7(6) . . . . ?
C56 C51 C52 C53 1.0(7) . . . . ?
C57 N3 C49 O9 -1.3(8) . . . . ?
C57 N3 C49 C50 179.3(4) . . . . ?
C57 N3 C56 C51 -178.0(4) . . . . ?
C57 N3 C56 C55 1.7(8) . . . . ?
C58 C50 C51 C52 -59.0(6) . . . . ?
C58 C50 C51 C56 119.5(4) . . . . ?
C58 C50 C65 C66 60.5(5) . . . . ?
C58 C59 C60 C61 -174.1(5) . . . . ?
C59 C60 C61 C62 175.5(5) . . . . ?
C60 C61 C62 C63 -177.9(5) . . . . ?
C61 C62 C63 O10 0.9(9) . . . . ?
C61 C62 C63 O11 -178.8(5) . . . . ?
C64 O11 C63 O10 3.3(9) . . . . ?
C64 O11 C63 C62 -176.9(5) . . . . ?
C65 C50 C51 C52 69.5(7) . . . . ?
C65 C50 C51 C56 -112.0(4) . . . . ?
C65 C50 C58 C59 -179.3(4) . . . . ?
C65 C66 C67 C68 -178.9(4) . . . . ?
C65 C66 C71 C70 178.6(4) . . . . ?
C66 C67 C68 C69 0.0(7) . . . . ?
C67 C66 C71 C70 -1.7(7) . . . . ?
C67 C68 C69 O12 178.2(4) . . . . ?
C67 C68 C69 C70 -1.2(8) . . . . ?
C68 C69 C70 C71 0.9(8) . . . . ?
C69 C70 C71 C66 0.6(8) . . . . ?
C71 C66 C67 C68 1.4(7) . . . . ?
C72 O12 C69 C68 -4.1(8) . . . . ?
C72 O12 C69 C70 175.3(5) . . . . ?
C73 N4 C80 C75 -0.9(5) . . . . ?
C73 N4 C80 C79 178.8(5) . . . . ?
C73 C74 C75 C76 -177.3(5) . . . . ?
C73 C74 C75 C80 1.4(5) . . . . ?
C73 C74 C82 C83 62.8(5) . . . . ?
C73 C74 C89 C90 178.7(4) . . . . ?
C74 C75 C76 C77 178.8(5) . . . . ?
C74 C75 C80 N4 -0.4(5) . . . . ?
C74 C75 C80 C79 179.8(4) . . . . ?
C74 C82 C83 C84 -117.7(6) . . . . ?
C74 C89 C90 C91 96.2(5) . . . . ?
C74 C89 C90 C95 -82.6(6) . . . . ?
C75 C74 C82 C83 -50.7(5) . . . . ?
C75 C74 C89 C90 -70.7(5) . . . . ?
C75 C76 C77 C78 0.5(7) . . . . ?
C76 C75 C80 N4 178.5(4) . . . . ?
C76 C75 C80 C79 -1.2(7) . . . . ?
C76 C77 C78 C79 -0.3(8) . . . . ?
C77 C78 C79 C80 -0.7(7) . . . . ?
C78 C79 C80 N4 -178.2(5) . . . . ?
C78 C79 C80 C75 1.5(7) . . . . ?
C80 N4 C73 O13 -179.1(5) . . . . ?
C80 N4 C73 C74 1.9(5) . . . . ?
C80 C75 C76 C77 0.2(7) . . . . ?
C81 N4 C73 O13 -2.4(8) . . . . ?
C81 N4 C73 C74 178.5(4) . . . . ?
C81 N4 C80 C75 -177.4(4) . . . . ?
C81 N4 C80 C79 2.3(8) . . . . ?
C82 C74 C75 C76 -58.6(6) . . . . ?
C82 C74 C75 C80 120.1(4) . . . . ?
C82 C74 C89 C90 58.7(5) . . . . ?
C82 C83 C84 C85 -174.0(5) . . . . ?
C83 C84 C85 C86 176.7(5) . . . . ?
C84 C85 C86 C87 -177.9(5) . . . . ?
C85 C86 C87 O14 2.7(10) . . . . ?
C85 C86 C87 O15 -179.0(5) . . . . ?
C88 O15 C87 O14 3.3(9) . . . . ?
C88 O15 C87 C86 -175.1(5) . . . . ?
C89 C74 C75 C76 69.3(7) . . . . ?
C89 C74 C75 C80 -112.0(4) . . . . ?
C89 C74 C82 C83 -179.9(4) . . . . ?
C89 C90 C91 C92 -177.9(4) . . . . ?
C89 C90 C95 C94 178.0(4) . . . . ?
C90 C91 C92 C93 -0.2(7) . . . . ?
C91 C90 C95 C94 -0.9(7) . . . . ?
C91 C92 C93 O16 177.3(5) . . . . ?
C91 C92 C93 C94 -0.7(8) . . . . ?
C92 C93 C94 C95 0.8(8) . . . . ?
C93 C94 C95 C90 0.0(8) . . . . ?
C95 C90 C91 C92 1.0(7) . . . . ?
C96 O16 C93 C92 -3.2(8) . . . . ?
C96 O16 C93 C94 174.9(5) . . . . ?
C97 N5 C104 C99 1.3(6) . . . . ?
C97 N5 C104 C103 177.6(5) . . . . ?
C97 C98 C99 C100 -176.0(5) . . . . ?
C97 C98 C99 C104 3.8(5) . . . . ?
C97 C98 C106 C107 63.3(5) . . . . ?
C97 C98 C113 C114 177.4(4) . . . . ?
C98 C99 C100 C101 -179.4(5) . . . . ?
C98 C99 C104 N5 -3.3(5) . . . . ?
C98 C99 C104 C103 -179.8(4) . . . . ?
C98 C106 C107 C108 -118.1(6) . . . . ?
C98 C113 C114 C115 95.6(6) . . . . ?
C98 C113 C114 C119 -84.5(6) . . . . ?
C99 C98 C106 C107 -47.9(5) . . . . ?
C99 C98 C113 C114 -71.1(5) . . . . ?
C99 C100 C101 C102 -1.3(7) . . . . ?
C100 C99 C104 N5 176.4(4) . . . . ?
C100 C99 C104 C103 -0.1(7) . . . . ?
C100 C101 C102 C103 0.9(8) . . . . ?
C101 C102 C103 C104 -0.1(8) . . . . ?
C102 C103 C104 N5 -176.2(5) . . . . ?
C102 C103 C104 C99 -0.4(7) . . . . ?
C104 N5 C97 O17 179.4(5) . . . . ?
C104 N5 C97 C98 1.2(5) . . . . ?
C104 C99 C100 C101 0.9(7) . . . . ?
C105 N5 C97 O17 -0.5(8) . . . . ?
C105 N5 C97 C98 -178.7(4) . . . . ?
C105 N5 C104 C99 -178.7(4) . . . . ?
C105 N5 C104 C103 -2.5(8) . . . . ?
C106 C98 C99 C100 -60.6(6) . . . . ?
C106 C98 C99 C104 119.2(4) . . . . ?
C106 C98 C113 C114 59.6(5) . . . . ?
C106 C107 C108 C109 -176.1(5) . . . . ?
C107 C108 C109 C110 175.2(5) . . . . ?
C108 C109 C110 C111 -177.1(5) . . . . ?
C109 C110 C111 O18 4.6(9) . . . . ?
C109 C110 C111 O19 -177.8(5) . . . . ?
C112 O19 C111 O18 1.3(9) . . . . ?
C112 O19 C111 C110 -176.4(5) . . . . ?
C113 C98 C99 C100 68.9(6) . . . . ?
C113 C98 C99 C104 -111.3(4) . . . . ?
C113 C98 C106 C107 -179.4(4) . . . . ?
C113 C114 C115 C116 -178.8(4) . . . . ?
C113 C114 C119 C118 177.7(5) . . . . ?
C114 C115 C116 C117 0.8(7) . . . . ?
C115 C114 C119 C118 -2.4(8) . . . . ?
C115 C116 C117 O20 178.5(5) . . . . ?
C115 C116 C117 C118 -1.8(7) . . . . ?
C116 C117 C118 C119 0.8(8) . . . . ?
C117 C118 C119 C114 1.5(8) . . . . ?
C119 C114 C115 C116 1.3(7) . . . . ?
C120 O20 C117 C116 -5.6(7) . . . . ?
C120 O20 C117 C118 174.6(5) . . . . ?
C121 N6 C128 C123 -2.4(5) . . . . ?
C121 N6 C128 C127 179.4(5) . . . . ?
C121 C122 C123 C124 -176.3(5) . . . . ?
C121 C122 C123 C128 0.7(5) . . . . ?
C121 C122 C130 C131 64.6(5) . . . . ?
C121 C122 C137 C138 178.0(4) . . . . ?
C122 C123 C124 C125 178.9(5) . . . . ?
C122 C123 C128 N6 0.9(5) . . . . ?
C122 C123 C128 C127 179.3(4) . . . . ?
C122 C130 C131 C132 -119.4(5) . . . . ?
C122 C137 C138 C139 96.7(5) . . . . ?
C122 C137 C138 C143 -84.5(6) . . . . ?
C123 C122 C130 C131 -48.9(5) . . . . ?
C123 C122 C137 C138 -70.2(5) . . . . ?
C123 C124 C125 C126 0.5(8) . . . . ?
C124 C123 C128 N6 178.3(4) . . . . ?
C124 C123 C128 C127 -3.3(7) . . . . ?
C124 C125 C126 C127 -2.0(8) . . . . ?
C125 C126 C127 C128 0.9(7) . . . . ?
C126 C127 C128 N6 179.8(4) . . . . ?
C126 C127 C128 C123 1.8(7) . . . . ?
C128 N6 C121 O21 -177.9(5) . . . . ?
C128 N6 C121 C122 2.8(5) . . . . ?
C128 C123 C124 C125 2.1(7) . . . . ?
C129 N6 C121 O21 -1.8(8) . . . . ?
C129 N6 C121 C122 178.9(4) . . . . ?
C129 N6 C128 C123 -178.4(4) . . . . ?
C129 N6 C128 C127 3.4(8) . . . . ?
C130 C122 C123 C124 -58.8(6) . . . . ?
C130 C122 C123 C128 118.2(4) . . . . ?
C130 C122 C137 C138 59.3(5) . . . . ?
C130 C131 C132 C133 -175.2(4) . . . . ?
C131 C132 C133 C134 177.2(5) . . . . ?
C132 C133 C134 C135 -175.9(5) . . . . ?
C133 C134 C135 O22 -0.7(9) . . . . ?
C133 C134 C135 O23 -178.3(5) . . . . ?
C136 O23 C135 O22 4.6(8) . . . . ?
C136 O23 C135 C134 -177.7(5) . . . . ?
C137 C122 C123 C124 69.2(7) . . . . ?
C137 C122 C123 C128 -113.7(4) . . . . ?
C137 C122 C130 C131 -178.1(4) . . . . ?
C137 C138 C139 C140 -178.4(4) . . . . ?
C137 C138 C143 C142 177.7(4) . . . . ?
C138 C139 C140 C141 0.1(7) . . . . ?
C139 C138 C143 C142 -3.4(7) . . . . ?
C139 C140 C141 O24 178.8(5) . . . . ?
C139 C140 C141 C142 -2.4(8) . . . . ?
C140 C141 C142 C143 1.8(7) . . . . ?
C141 C142 C143 C138 1.2(7) . . . . ?
C143 C138 C139 C140 2.7(7) . . . . ?
C144 O24 C141 C140 -5.0(7) . . . . ?
C144 O24 C141 C142 176.2(5) . . . . ?
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1 PubChem 168346568
