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#$Date: 2024-07-05 16:40:22 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133184.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_7133184
loop_
_publ_author_name
'Wang, Tao'
'Lu, Zhongyue'
'Li, Pengfei'
_publ_section_title
;
 Catalyst-free reaction of
 2-(4H-benzo[d][1,3]oxazin-4-yl)acrylates: synthesis of
 1,2-dihydroquinolines and 2,3-dihydropyrroles.
;
_journal_issue                   54
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6933
_journal_page_last               6936
_journal_paper_doi               10.1039/d4cc02156h
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H21 N O4'
_chemical_formula_sum            'C26 H21 N O4'
_chemical_formula_weight         411.44
_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     dual
_audit_creation_date             2022-11-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-04-03 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.031(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.9055(4)
_cell_length_b                   21.4299(11)
_cell_length_c                   27.6189(15)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      56.89
_cell_measurement_theta_min      2.27
_cell_volume                     4084.6(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_number            15953
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.917
_diffrn_reflns_theta_min         1.392
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           3.0
_diffrn_source_power             0.20958
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1091 before and 0.0677 after correction.
 
For component 2:
 wR2(int) was 0.1163 before and 0.0693 after correction.
 The Ratio of minimum to maximum transmission is 0.85.

Final HKLF 4 output contains 72600 reflections, Rint = 0.0524
 (56652 with I > 3sig(I), Rint = 0.0498)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 5307 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(13)
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         15953
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0753
_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)+(0.0933P)²+8.6690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2168
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                13057
_reflns_number_total             15953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02156h2.cif
_cod_data_source_block           cxy5064_0m_4
_cod_depositor_comments
'Adding full bibliography for 7133184--7133186.cif.'
_cod_database_code               7133184
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C29(H29), C55(H55), C81(H81)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C44(H44A,H44B), C70(H70A,H70B), C96(H96A,H96B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C21(H21), C22(H22), C23(H23), C17(H17), C16(H16),
 C15(H15), C14(H14), C13(H13), C25(H25), C24(H24), C10(H10), C9(H9), C49(H49),
 C48(H48), C47(H47), C32(H32), C33(H33), C34(H34), C39(H39), C43(H43), C42(H42),
  C41(H41), C40(H40), C35(H35), C36(H36), C51(H51), C50(H50), C75(H75),
 C74(H74), C73(H73), C58(H58), C59(H59), C60(H60), C69(H69), C68(H68), C67(H67),
  C66(H66), C65(H65), C61(H61), C62(H62), C77(H77), C76(H76), C86(H86),
 C85(H85), C84(H84), C99(H99), C100(H100), C101(H101), C88(H88), C87(H87),
 C95(H95), C94(H94), C93(H93), C92(H92), C91(H91), C103(H103), C102(H102)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C52(H52A,H52B,H52C), C78(H78A,H78B,H78C), C104(H10A,H10B,
 H10C)
;
_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
O3 O 1.1216(7) 0.9013(2) 0.42098(16) 0.0324(11) Uani 1 1 d . . . . .
O4 O 1.3058(8) 0.6564(2) 0.43678(18) 0.0380(11) Uani 1 1 d . . . . .
O1 O 0.9367(7) 0.7029(2) 0.36462(17) 0.0342(11) Uani 1 1 d . . . . .
O2 O 1.1024(8) 0.6499(2) 0.30908(18) 0.0403(12) Uani 1 1 d . . . . .
N1 N 1.3140(8) 0.8516(3) 0.36807(19) 0.0285(12) Uani 1 1 d . . . . .
C8 C 1.3302(11) 1.0834(4) 0.3240(3) 0.0388(17) Uani 1 1 d . . . . .
H8 H 1.350329 1.123411 0.310275 0.047 Uiso 1 1 calc R U . . .
C7 C 1.3009(11) 1.0323(4) 0.2941(3) 0.0361(16) Uani 1 1 d . . . . .
H7 H 1.299887 1.037216 0.259945 0.043 Uiso 1 1 calc R U . . .
C6 C 1.2729(11) 0.9737(4) 0.3143(2) 0.0340(16) Uani 1 1 d . . . . .
H6 H 1.252491 0.938462 0.293950 0.041 Uiso 1 1 calc R U . . .
C5 C 1.2749(9) 0.9667(3) 0.3647(2) 0.0285(14) Uani 1 1 d . . . . .
C4 C 1.2320(10) 0.9050(3) 0.3878(2) 0.0305(15) Uani 1 1 d . . . . .
C3 C 1.2267(10) 0.7917(3) 0.3828(2) 0.0294(14) Uani 1 1 d . . . . .
H3 H 1.088546 0.799416 0.390656 0.035 Uiso 1 1 calc R U . . .
C18 C 1.3347(10) 0.7659(3) 0.4284(2) 0.0302(14) Uani 1 1 d . . . . .
H18A H 1.470443 0.756290 0.420694 0.036 Uiso 1 1 calc R U . . .
H18B H 1.336837 0.798020 0.454188 0.036 Uiso 1 1 calc R U . . .
C19 C 1.2375(10) 0.7075(3) 0.4464(2) 0.0287(14) Uani 1 1 d . . . . .
C20 C 1.0565(10) 0.7123(3) 0.4743(2) 0.0279(14) Uani 1 1 d . . . . .
C21 C 0.9476(10) 0.6583(3) 0.4808(2) 0.0321(15) Uani 1 1 d . . . . .
H21 H 0.988605 0.619898 0.467288 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7802(11) 0.6604(4) 0.5068(3) 0.0369(17) Uani 1 1 d . . . . .
H22 H 0.706814 0.623387 0.510988 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7190(11) 0.7156(4) 0.5265(3) 0.0374(16) Uani 1 1 d . . . . .
H23 H 0.603818 0.716782 0.544336 0.045 Uiso 1 1 calc R U . . .
C11 C 1.4914(10) 0.8484(3) 0.3435(2) 0.0282(14) Uani 1 1 d . . . . .
C17 C 1.6354(10) 0.8931(3) 0.3495(2) 0.0313(15) Uani 1 1 d . . . . .
H17 H 1.619275 0.926545 0.371660 0.038 Uiso 1 1 calc R U . . .
C16 C 1.8032(11) 0.8893(4) 0.3233(3) 0.0364(17) Uani 1 1 d . . . . .
H16 H 1.900698 0.920337 0.327216 0.044 Uiso 1 1 calc R U . . .
C15 C 1.8287(11) 0.8399(4) 0.2913(3) 0.0385(18) Uani 1 1 d . . . . .
H15 H 1.941974 0.837514 0.272883 0.046 Uiso 1 1 calc R U . . .
C14 C 1.6865(11) 0.7940(4) 0.2867(3) 0.0372(17) Uani 1 1 d . . . . .
H14 H 1.704655 0.759941 0.265343 0.045 Uiso 1 1 calc R U . . .
C12 C 1.5194(11) 0.7973(3) 0.3127(2) 0.0330(15) Uani 1 1 d . . . . .
C13 C 1.3723(11) 0.7487(3) 0.3089(2) 0.0334(16) Uani 1 1 d . . . . .
H13 H 1.376580 0.718776 0.283595 0.040 Uiso 1 1 calc R U . . .
C2 C 1.2312(10) 0.7457(3) 0.3408(2) 0.0297(14) Uani 1 1 d . . . . .
C25 C 0.9929(11) 0.7682(3) 0.4937(2) 0.0331(15) Uani 1 1 d . . . . .
H25 H 1.063517 0.805595 0.488730 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8266(12) 0.7695(4) 0.5204(2) 0.0373(17) Uani 1 1 d . . . . .
H24 H 0.785955 0.807539 0.534448 0.045 Uiso 1 1 calc R U . . .
C1 C 1.0851(11) 0.6937(3) 0.3361(2) 0.0342(16) Uani 1 1 d . . . . .
C26 C 0.7906(11) 0.6538(4) 0.3619(3) 0.0399(17) Uani 1 1 d . . . . .
H26A H 0.728181 0.653434 0.329519 0.060 Uiso 1 1 calc R U . . .
H26B H 0.693038 0.661615 0.386129 0.060 Uiso 1 1 calc R U . . .
H26C H 0.852387 0.613314 0.368371 0.060 Uiso 1 1 calc R U . . .
C10 C 1.3002(10) 1.0179(3) 0.3945(3) 0.0344(15) Uani 1 1 d . . . . .
H10 H 1.297010 1.013394 0.428723 0.041 Uiso 1 1 calc R U . . .
C9 C 1.3306(11) 1.0766(4) 0.3739(3) 0.0367(16) Uani 1 1 d . . . . .
H9 H 1.351442 1.111964 0.394219 0.044 Uiso 1 1 calc R U . . .
O8 O 0.3297(8) 0.4819(2) 0.07553(19) 0.0403(12) Uani 1 1 d . . . . .
O7 O 0.1577(7) 0.7299(2) 0.07561(16) 0.0308(10) Uani 1 1 d . . . . .
O6 O 0.1363(9) 0.5039(3) 0.2138(2) 0.0488(14) Uani 1 1 d . . . . .
O5 O -0.0148(7) 0.5366(2) 0.14466(17) 0.0342(11) Uani 1 1 d . . . . .
N2 N 0.3588(8) 0.6854(3) 0.13249(19) 0.0264(12) Uani 1 1 d . . . . .
C49 C -0.2703(12) 0.5437(4) -0.0191(3) 0.0391(17) Uani 1 1 d . . . . .
H49 H -0.388732 0.545403 -0.037639 0.047 Uiso 1 1 calc R U . . .
C48 C -0.2133(10) 0.4884(4) 0.0038(2) 0.0340(16) Uani 1 1 d . . . . .
H48 H -0.293080 0.452365 0.001194 0.041 Uiso 1 1 calc R U . . .
C47 C -0.0394(11) 0.4863(4) 0.0305(2) 0.0337(15) Uani 1 1 d . . . . .
H47 H -0.000537 0.448482 0.045914 0.040 Uiso 1 1 calc R U . . .
C46 C 0.0789(10) 0.5386(3) 0.0349(2) 0.0291(14) Uani 1 1 d . . . . .
C45 C 0.2649(11) 0.5337(3) 0.0641(2) 0.0307(15) Uani 1 1 d . . . . .
C44 C 0.3684(10) 0.5919(3) 0.0798(2) 0.0313(15) Uani 1 1 d . . . . .
H44A H 0.372418 0.621119 0.052078 0.038 Uiso 1 1 calc R U . . .
H44B H 0.503544 0.581468 0.089866 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2675(10) 0.6242(3) 0.1225(2) 0.0279(14) Uani 1 1 d . . . . .
H29 H 0.127830 0.630904 0.113123 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2756(9) 0.7368(3) 0.1097(2) 0.0261(14) Uani 1 1 d . . . . .
C31 C 0.3170(9) 0.8004(3) 0.1299(2) 0.0263(13) Uani 1 1 d . . . . .
C32 C 0.3163(10) 0.8512(3) 0.0985(2) 0.0297(14) Uani 1 1 d . . . . .
H32 H 0.297385 0.844734 0.064597 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3429(11) 0.9112(3) 0.1162(3) 0.0367(16) Uani 1 1 d . . . . .
H33 H 0.344029 0.945631 0.094519 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3680(11) 0.9209(4) 0.1661(3) 0.0356(16) Uani 1 1 d . . . . .
H34 H 0.384679 0.962019 0.178544 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2801(10) 0.5859(3) 0.1685(2) 0.0293(14) Uani 1 1 d . . . . .
C39 C 0.4282(10) 0.5931(3) 0.2007(2) 0.0318(15) Uani 1 1 d . . . . .
H39 H 0.435132 0.568328 0.229219 0.038 Uiso 1 1 calc R U . . .
C38 C 0.5776(10) 0.6387(3) 0.1919(2) 0.0284(14) Uani 1 1 d . . . . .
C37 C 0.5422(9) 0.6850(3) 0.1570(2) 0.0253(13) Uani 1 1 d . . . . .
C43 C 0.6898(10) 0.7279(3) 0.1464(2) 0.0291(14) Uani 1 1 d . . . . .
H43 H 0.669364 0.758155 0.121589 0.035 Uiso 1 1 calc R U . . .
C42 C 0.8654(10) 0.7253(3) 0.1725(2) 0.0309(15) Uani 1 1 d . . . . .
H42 H 0.962727 0.755327 0.166257 0.037 Uiso 1 1 calc R U . . .
C41 C 0.9017(10) 0.6800(3) 0.2075(2) 0.0316(15) Uani 1 1 d . . . . .
H41 H 1.023251 0.678443 0.224651 0.038 Uiso 1 1 calc R U . . .
C40 C 0.7584(10) 0.6370(3) 0.2169(2) 0.0287(14) Uani 1 1 d . . . . .
H40 H 0.782553 0.605700 0.240786 0.034 Uiso 1 1 calc R U . . .
C35 C 0.3685(10) 0.8702(3) 0.1975(3) 0.0337(15) Uani 1 1 d . . . . .
H35 H 0.388583 0.876688 0.231366 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3401(10) 0.8106(3) 0.1799(2) 0.0294(14) Uani 1 1 d . . . . .
H36 H 0.336176 0.776357 0.201729 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1311(10) 0.5379(3) 0.1787(2) 0.0319(15) Uani 1 1 d . . . . .
C52 C -0.1616(11) 0.4890(4) 0.1519(3) 0.0400(18) Uani 1 1 d . . . . .
H52A H -0.100170 0.447818 0.153124 0.060 Uiso 1 1 calc R U . . .
H52B H -0.257807 0.490339 0.124943 0.060 Uiso 1 1 calc R U . . .
H52C H -0.225505 0.496974 0.182376 0.060 Uiso 1 1 calc R U . . .
C51 C 0.0196(11) 0.5940(3) 0.0125(2) 0.0326(15) Uani 1 1 d . . . . .
H51 H 0.097538 0.630371 0.015655 0.039 Uiso 1 1 calc R U . . .
C50 C -0.1545(11) 0.5958(3) -0.0147(2) 0.0350(16) Uani 1 1 d . . . . .
H50 H -0.193467 0.633434 -0.030410 0.042 Uiso 1 1 calc R U . . .
O9 O 0.4693(7) 0.4796(2) 0.35816(17) 0.0325(11) Uani 1 1 d . . . . .
O10 O 0.6213(8) 0.5209(3) 0.29470(18) 0.0409(12) Uani 1 1 d . . . . .
O11 O 0.6499(7) 0.2829(2) 0.42243(16) 0.0304(10) Uani 1 1 d . . . . .
O12 O 0.8256(8) 0.5281(2) 0.43100(18) 0.0383(12) Uani 1 1 d . . . . .
N3 N 0.8399(8) 0.3291(3) 0.36731(19) 0.0269(12) Uani 1 1 d . . . . .
C75 C 0.2503(11) 0.4662(4) 0.5243(3) 0.0382(17) Uani 1 1 d . . . . .
H75 H 0.137303 0.464685 0.542884 0.046 Uiso 1 1 calc R U . . .
C74 C 0.3015(11) 0.5215(4) 0.5015(2) 0.0361(16) Uani 1 1 d . . . . .
H74 H 0.223814 0.557812 0.504517 0.043 Uiso 1 1 calc R U . . .
C73 C 0.4669(10) 0.5231(3) 0.4746(2) 0.0314(15) Uani 1 1 d . . . . .
H73 H 0.501576 0.560921 0.459143 0.038 Uiso 1 1 calc R U . . .
C72 C 0.5828(11) 0.4709(3) 0.4695(2) 0.0311(15) Uani 1 1 d . . . . .
C71 C 0.7643(10) 0.4767(3) 0.4411(2) 0.0284(14) Uani 1 1 d . . . . .
C70 C 0.8628(10) 0.4188(3) 0.4240(2) 0.0300(14) Uani 1 1 d . . . . .
H70A H 0.869495 0.387782 0.450492 0.036 Uiso 1 1 calc R U . . .
H70B H 0.996969 0.429112 0.415283 0.036 Uiso 1 1 calc R U . . .
C55 C 0.7527(10) 0.3902(3) 0.3792(2) 0.0293(14) Uani 1 1 d . . . . .
H55 H 0.614000 0.383707 0.387215 0.035 Uiso 1 1 calc R U . . .
C56 C 0.7604(10) 0.2772(3) 0.3883(2) 0.0264(13) Uani 1 1 d . . . . .
C57 C 0.7952(9) 0.2143(3) 0.3672(2) 0.0270(13) Uani 1 1 d . . . . .
C58 C 0.8105(9) 0.2059(3) 0.3169(2) 0.0275(14) Uani 1 1 d . . . . .
H58 H 0.804037 0.240871 0.295765 0.033 Uiso 1 1 calc R U . . .
C59 C 0.8351(10) 0.1464(4) 0.2986(3) 0.0343(15) Uani 1 1 d . . . . .
H59 H 0.845835 0.140572 0.264689 0.041 Uiso 1 1 calc R U . . .
C60 C 0.8440(11) 0.0953(4) 0.3294(3) 0.0378(17) Uani 1 1 d . . . . .
H60 H 0.862874 0.054637 0.316736 0.045 Uiso 1 1 calc R U . . .
C63 C 1.0195(10) 0.3293(3) 0.3432(2) 0.0275(14) Uani 1 1 d . . . . .
C69 C 1.1650(9) 0.2856(3) 0.3523(2) 0.0271(14) Uani 1 1 d . . . . .
H69 H 1.148831 0.253794 0.375787 0.032 Uiso 1 1 calc R U . . .
C68 C 1.3333(10) 0.2887(3) 0.3269(2) 0.0323(15) Uani 1 1 d . . . . .
H68 H 1.430445 0.257865 0.332288 0.039 Uiso 1 1 calc R U . . .
C67 C 1.3637(10) 0.3358(3) 0.2936(2) 0.0329(15) Uani 1 1 d . . . . .
H67 H 1.481068 0.337386 0.276739 0.039 Uiso 1 1 calc R U . . .
C66 C 1.2218(10) 0.3803(3) 0.2853(2) 0.0318(15) Uani 1 1 d . . . . .
H66 H 1.242511 0.412777 0.262638 0.038 Uiso 1 1 calc R U . . .
C64 C 1.0474(10) 0.3782(3) 0.3099(2) 0.0286(14) Uani 1 1 d . . . . .
C65 C 0.9031(10) 0.4260(3) 0.3031(2) 0.0312(15) Uani 1 1 d . . . . .
H65 H 0.907819 0.453657 0.276255 0.037 Uiso 1 1 calc R U . . .
C54 C 0.7615(10) 0.4314(3) 0.3350(2) 0.0292(14) Uani 1 1 d . . . . .
C53 C 0.6105(10) 0.4815(3) 0.3265(2) 0.0319(15) Uani 1 1 d . . . . .
C78 C 0.3225(11) 0.5272(4) 0.3519(3) 0.0379(17) Uani 1 1 d . . . . .
H78A H 0.379823 0.568214 0.358942 0.057 Uiso 1 1 calc R U . . .
H78B H 0.217799 0.519297 0.374173 0.057 Uiso 1 1 calc R U . . .
H78C H 0.270379 0.526456 0.318478 0.057 Uiso 1 1 calc R U . . .
C61 C 0.8255(10) 0.1037(3) 0.3788(3) 0.0359(16) Uani 1 1 d . . . . .
H61 H 0.830077 0.068609 0.399868 0.043 Uiso 1 1 calc R U . . .
C62 C 0.8004(10) 0.1626(3) 0.3974(2) 0.0327(15) Uani 1 1 d . . . . .
H62 H 0.786549 0.167937 0.431256 0.039 Uiso 1 1 calc R U . . .
C77 C 0.5280(11) 0.4151(3) 0.4919(2) 0.0314(15) Uani 1 1 d . . . . .
H77 H 0.603214 0.378457 0.488015 0.038 Uiso 1 1 calc R U . . .
C76 C 0.3642(12) 0.4133(4) 0.5197(2) 0.0367(16) Uani 1 1 d . . . . .
H76 H 0.330084 0.375801 0.535612 0.044 Uiso 1 1 calc R U . . .
O16 O -0.1638(8) 0.3526(2) 0.07171(18) 0.0392(12) Uani 1 1 d . . . . .
O13 O -0.4898(7) 0.3024(2) 0.14230(18) 0.0346(11) Uani 1 1 d . . . . .
O14 O -0.3156(8) 0.3420(3) 0.20556(19) 0.0438(13) Uani 1 1 d . . . . .
O15 O -0.3343(7) 0.1064(2) 0.07457(16) 0.0317(10) Uani 1 1 d . . . . .
N4 N -0.1262(8) 0.1515(3) 0.12970(19) 0.0274(12) Uani 1 1 d . . . . .
C86 C -0.1371(11) -0.0834(4) 0.1666(3) 0.0386(17) Uani 1 1 d . . . . .
H86 H -0.125520 -0.124611 0.179048 0.046 Uiso 1 1 calc R U . . .
C85 C -0.1360(10) -0.0325(3) 0.1983(3) 0.0340(16) Uani 1 1 d . . . . .
H85 H -0.122143 -0.038895 0.232255 0.041 Uiso 1 1 calc R U . . .
C84 C -0.1554(10) 0.0280(3) 0.1797(2) 0.0303(14) Uani 1 1 d . . . . .
H84 H -0.155048 0.062747 0.201019 0.036 Uiso 1 1 calc R U . . .
C83 C -0.1754(10) 0.0373(3) 0.1294(2) 0.0302(14) Uani 1 1 d . . . . .
C82 C -0.2151(9) 0.0999(3) 0.1082(2) 0.0268(13) Uani 1 1 d . . . . .
C81 C -0.2156(10) 0.2127(3) 0.1188(2) 0.0271(13) Uani 1 1 d . . . . .
H81 H -0.356690 0.206301 0.110982 0.032 Uiso 1 1 calc R U . . .
C96 C -0.1221(11) 0.2434(3) 0.0745(2) 0.0309(15) Uani 1 1 d . . . . .
H96A H 0.014628 0.253829 0.082832 0.037 Uiso 1 1 calc R U . . .
H96B H -0.123773 0.213376 0.047198 0.037 Uiso 1 1 calc R U . . .
C97 C -0.2297(10) 0.3019(3) 0.0591(2) 0.0302(15) Uani 1 1 d . . . . .
C98 C -0.4178(10) 0.2975(3) 0.0313(2) 0.0296(14) Uani 1 1 d . . . . .
C99 C -0.4808(12) 0.2426(3) 0.0084(2) 0.0330(15) Uani 1 1 d . . . . .
H99 H -0.403937 0.205911 0.011060 0.040 Uiso 1 1 calc R U . . .
C100 C -0.6527(11) 0.2413(4) -0.0180(2) 0.0355(16) Uani 1 1 d . . . . .
H100 H -0.690626 0.204237 -0.034640 0.043 Uiso 1 1 calc R U . . .
C101 C -0.7737(11) 0.2939(4) -0.0207(3) 0.0366(17) Uani 1 1 d . . . . .
H101 H -0.894796 0.292558 -0.038142 0.044 Uiso 1 1 calc R U . . .
C88 C -0.1763(10) -0.0144(3) 0.0982(2) 0.0304(14) Uani 1 1 d . . . . .
H88 H -0.191434 -0.008583 0.064142 0.036 Uiso 1 1 calc R U . . .
C87 C -0.1551(11) -0.0738(4) 0.1173(3) 0.0382(17) Uani 1 1 d . . . . .
H87 H -0.152858 -0.108599 0.096002 0.046 Uiso 1 1 calc R U . . .
C89 C 0.0592(10) 0.1505(3) 0.1531(2) 0.0269(13) Uani 1 1 d . . . . .
C95 C 0.1995(10) 0.1059(3) 0.1438(2) 0.0301(14) Uani 1 1 d . . . . .
H95 H 0.174060 0.074816 0.119885 0.036 Uiso 1 1 calc R U . . .
C94 C 0.3759(11) 0.1065(4) 0.1692(3) 0.0356(16) Uani 1 1 d . . . . .
H94 H 0.468954 0.074984 0.163279 0.043 Uiso 1 1 calc R U . . .
C93 C 0.4186(11) 0.1527(4) 0.2034(3) 0.0358(16) Uani 1 1 d . . . . .
H93 H 0.539546 0.152642 0.220927 0.043 Uiso 1 1 calc R U . . .
C92 C 0.2825(11) 0.1989(4) 0.2118(2) 0.0352(16) Uani 1 1 d . . . . .
H92 H 0.311335 0.230814 0.234739 0.042 Uiso 1 1 calc R U . . .
C90 C 0.1043(10) 0.1987(3) 0.1867(2) 0.0294(15) Uani 1 1 d . . . . .
C91 C -0.0405(10) 0.2471(3) 0.1940(2) 0.0303(14) Uani 1 1 d . . . . .
H91 H -0.025241 0.274437 0.220922 0.036 Uiso 1 1 calc R U . . .
C80 C -0.1950(10) 0.2538(3) 0.1634(2) 0.0285(14) Uani 1 1 d . . . . .
C103 C -0.5374(11) 0.3498(3) 0.0284(2) 0.0331(15) Uani 1 1 d . . . . .
H103 H -0.498059 0.387167 0.044431 0.040 Uiso 1 1 calc R U . . .
C102 C -0.7117(11) 0.3481(4) 0.0027(3) 0.0370(17) Uani 1 1 d . . . . .
H102 H -0.790488 0.384439 0.000962 0.044 Uiso 1 1 calc R U . . .
C79 C -0.3340(11) 0.3043(3) 0.1731(2) 0.0332(15) Uani 1 1 d . . . . .
C104 C -0.6349(11) 0.3514(4) 0.1483(3) 0.0399(18) Uani 1 1 d . . . . .
H10A H -0.687086 0.348496 0.180720 0.060 Uiso 1 1 calc R U . . .
H10B H -0.740138 0.346053 0.123875 0.060 Uiso 1 1 calc R U . . .
H10C H -0.574441 0.392315 0.144178 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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 C26 114.2(6) . . ?
C4 N1 C3 115.4(5) . . ?
C4 N1 C11 126.4(6) . . ?
C11 N1 C3 117.0(5) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(7) . . ?
C9 C8 H8 119.8 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.7(7) . . ?
C6 C7 H7 120.2 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C6 C5 C4 121.5(6) . . ?
C10 C5 C6 120.3(7) . . ?
C10 C5 C4 118.0(6) . . ?
O3 C4 N1 120.9(6) . . ?
O3 C4 C5 121.2(6) . . ?
N1 C4 C5 117.8(6) . . ?
N1 C3 H3 108.5 . . ?
N1 C3 C18 110.2(5) . . ?
N1 C3 C2 109.5(5) . . ?
C18 C3 H3 108.5 . . ?
C2 C3 H3 108.5 . . ?
C2 C3 C18 111.5(6) . . ?
C3 C18 H18A 109.4 . . ?
C3 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C3 111.0(6) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
O4 C19 C18 119.3(6) . . ?
O4 C19 C20 120.6(6) . . ?
C20 C19 C18 120.1(6) . . ?
C21 C20 C19 118.2(6) . . ?
C25 C20 C19 122.6(6) . . ?
C25 C20 C21 119.2(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(7) . . ?
C24 C23 H23 120.2 . . ?
C17 C11 N1 122.3(6) . . ?
C17 C11 C12 119.9(6) . . ?
C12 C11 N1 117.8(6) . . ?
C11 C17 H17 119.9 . . ?
C11 C17 C16 120.2(7) . . ?
C16 C17 H17 119.9 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.1(7) . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.3(7) . . ?
C14 C15 H15 120.3 . . ?
C15 C14 H14 119.5 . . ?
C12 C14 C15 121.1(7) . . ?
C12 C14 H14 119.5 . . ?
C11 C12 C13 119.3(6) . . ?
C14 C12 C11 119.3(7) . . ?
C14 C12 C13 121.4(7) . . ?
C12 C13 H13 119.7 . . ?
C2 C13 C12 120.7(6) . . ?
C2 C13 H13 119.7 . . ?
C13 C2 C3 120.3(6) . . ?
C13 C2 C1 118.7(6) . . ?
C1 C2 C3 120.9(6) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(7) . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
O1 C1 C2 111.6(6) . . ?
O2 C1 O1 125.1(7) . . ?
O2 C1 C2 123.3(7) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C10 H10 120.3 . . ?
C5 C10 C9 119.3(6) . . ?
C9 C10 H10 120.3 . . ?
C8 C9 C10 120.2(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C27 O5 C52 115.1(6) . . ?
C30 N2 C29 117.0(5) . . ?
C30 N2 C37 124.9(6) . . ?
C37 N2 C29 116.9(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.7(7) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 C49 119.6(7) . . ?
C47 C48 H48 120.2 . . ?
C48 C47 H47 119.5 . . ?
C48 C47 C46 121.1(7) . . ?
C46 C47 H47 119.5 . . ?
C47 C46 C45 118.8(6) . . ?
C47 C46 C51 119.0(6) . . ?
C51 C46 C45 122.2(6) . . ?
O8 C45 C46 119.9(6) . . ?
O8 C45 C44 120.7(6) . . ?
C44 C45 C46 119.4(6) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C45 C44 C29 111.7(6) . . ?
H44A C44 H44B 107.9 . . ?
C29 C44 H44A 109.3 . . ?
C29 C44 H44B 109.3 . . ?
N2 C29 C44 109.7(5) . . ?
N2 C29 H29 108.8 . . ?
N2 C29 C28 108.3(5) . . ?
C44 C29 H29 108.8 . . ?
C28 C29 C44 112.4(6) . . ?
C28 C29 H29 108.8 . . ?
O7 C30 N2 120.3(6) . . ?
O7 C30 C31 120.5(6) . . ?
N2 C30 C31 119.0(5) . . ?
C32 C31 C30 118.9(6) . . ?
C32 C31 C36 119.4(6) . . ?
C36 C31 C30 121.5(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(7) . . ?
C35 C34 H34 120.2 . . ?
C39 C28 C29 121.0(6) . . ?
C39 C28 C27 118.0(6) . . ?
C27 C28 C29 121.0(6) . . ?
C28 C39 H39 120.1 . . ?
C28 C39 C38 119.8(6) . . ?
C38 C39 H39 120.1 . . ?
C37 C38 C39 119.1(6) . . ?
C37 C38 C40 119.3(6) . . ?
C40 C38 C39 121.6(6) . . ?
C38 C37 N2 117.8(6) . . ?
C38 C37 C43 119.7(6) . . ?
C43 C37 N2 122.5(6) . . ?
C37 C43 H43 120.3 . . ?
C42 C43 C37 119.3(6) . . ?
C42 C43 H43 120.3 . . ?
C43 C42 H42 119.3 . . ?
C41 C42 C43 121.4(7) . . ?
C41 C42 H42 119.3 . . ?
C42 C41 H41 120.5 . . ?
C40 C41 C42 119.1(6) . . ?
C40 C41 H41 120.5 . . ?
C38 C40 H40 119.4 . . ?
C41 C40 C38 121.1(6) . . ?
C41 C40 H40 119.4 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.1(6) . . ?
C35 C36 H36 120.0 . . ?
O6 C27 O5 122.9(7) . . ?
O6 C27 C28 124.5(6) . . ?
O5 C27 C28 112.6(6) . . ?
O5 C52 H52A 109.5 . . ?
O5 C52 H52B 109.5 . . ?
O5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C51 H51 120.1 . . ?
C46 C51 C50 119.9(7) . . ?
C50 C51 H51 120.1 . . ?
C49 C50 C51 120.8(7) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C53 O9 C78 115.2(6) . . ?
C56 N3 C55 116.6(5) . . ?
C56 N3 C63 124.4(6) . . ?
C63 N3 C55 117.8(5) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C76 C75 C74 120.0(7) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 C75 119.4(7) . . ?
C73 C74 H74 120.3 . . ?
C74 C73 H73 119.2 . . ?
C74 C73 C72 121.6(7) . . ?
C72 C73 H73 119.2 . . ?
C73 C72 C71 118.6(6) . . ?
C73 C72 C77 118.6(6) . . ?
C77 C72 C71 122.8(6) . . ?
O12 C71 C72 119.8(6) . . ?
O12 C71 C70 120.7(6) . . ?
C70 C71 C72 119.4(6) . . ?
C71 C70 H70A 109.4 . . ?
C71 C70 H70B 109.4 . . ?
C71 C70 C55 111.3(6) . . ?
H70A C70 H70B 108.0 . . ?
C55 C70 H70A 109.4 . . ?
C55 C70 H70B 109.4 . . ?
N3 C55 C70 109.5(5) . . ?
N3 C55 H55 109.0 . . ?
N3 C55 C54 108.0(5) . . ?
C70 C55 H55 109.0 . . ?
C54 C55 C70 112.3(6) . . ?
C54 C55 H55 109.0 . . ?
O11 C56 N3 120.4(6) . . ?
O11 C56 C57 119.9(6) . . ?
N3 C56 C57 119.5(6) . . ?
C58 C57 C56 121.3(6) . . ?
C62 C57 C56 119.2(6) . . ?
C62 C57 C58 119.4(6) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.5(6) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.4(6) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(7) . . ?
C61 C60 H60 120.1 . . ?
C69 C63 N3 123.2(6) . . ?
C69 C63 C64 120.2(6) . . ?
C64 C63 N3 116.5(6) . . ?
C63 C69 H69 120.3 . . ?
C68 C69 C63 119.4(6) . . ?
C68 C69 H69 120.3 . . ?
C69 C68 H68 119.2 . . ?
C69 C68 C67 121.5(7) . . ?
C67 C68 H68 119.2 . . ?
C68 C67 H67 120.3 . . ?
C66 C67 C68 119.4(6) . . ?
C66 C67 H67 120.3 . . ?
C67 C66 H66 119.6 . . ?
C67 C66 C64 120.8(6) . . ?
C64 C66 H66 119.6 . . ?
C63 C64 C65 120.3(6) . . ?
C66 C64 C63 118.6(6) . . ?
C66 C64 C65 121.0(6) . . ?
C64 C65 H65 120.3 . . ?
C54 C65 C64 119.5(6) . . ?
C54 C65 H65 120.3 . . ?
C65 C54 C55 122.1(6) . . ?
C65 C54 C53 118.3(6) . . ?
C53 C54 C55 119.6(6) . . ?
O9 C53 C54 113.2(6) . . ?
O10 C53 O9 123.9(7) . . ?
O10 C53 C54 122.9(6) . . ?
O9 C78 H78A 109.5 . . ?
O9 C78 H78B 109.5 . . ?
O9 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(7) . . ?
C62 C61 H61 119.9 . . ?
C57 C62 H62 119.7 . . ?
C61 C62 C57 120.6(6) . . ?
C61 C62 H62 119.7 . . ?
C72 C77 H77 119.9 . . ?
C76 C77 C72 120.3(7) . . ?
C76 C77 H77 119.9 . . ?
C75 C76 C77 120.2(7) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C79 O13 C104 116.2(6) . . ?
C82 N4 C81 116.4(5) . . ?
C82 N4 C89 124.2(6) . . ?
C89 N4 C81 118.2(5) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C87 C86 C85 120.0(7) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 C86 119.6(7) . . ?
C84 C85 H85 120.2 . . ?
C85 C84 H84 120.0 . . ?
C85 C84 C83 120.0(6) . . ?
C83 C84 H84 120.0 . . ?
C84 C83 C82 122.0(6) . . ?
C84 C83 C88 119.6(6) . . ?
C88 C83 C82 118.2(6) . . ?
O15 C82 N4 120.6(6) . . ?
O15 C82 C83 120.7(6) . . ?
N4 C82 C83 118.5(6) . . ?
N4 C81 H81 108.5 . . ?
N4 C81 C96 110.8(5) . . ?
N4 C81 C80 108.9(5) . . ?
C96 C81 H81 108.5 . . ?
C80 C81 H81 108.5 . . ?
C80 C81 C96 111.5(5) . . ?
C81 C96 H96A 109.4 . . ?
C81 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?
C97 C96 C81 111.0(6) . . ?
C97 C96 H96A 109.4 . . ?
C97 C96 H96B 109.4 . . ?
O16 C97 C96 118.9(6) . . ?
O16 C97 C98 120.8(6) . . ?
C98 C97 C96 120.3(6) . . ?
C99 C98 C97 122.6(6) . . ?
C103 C98 C97 118.9(6) . . ?
C103 C98 C99 118.5(7) . . ?
C98 C99 H99 119.8 . . ?
C100 C99 C98 120.5(7) . . ?
C100 C99 H99 119.8 . . ?
C99 C100 H100 119.5 . . ?
C99 C100 C101 121.0(7) . . ?
C101 C100 H100 119.5 . . ?
C100 C101 H101 120.9 . . ?
C102 C101 C100 118.2(7) . . ?
C102 C101 H101 120.9 . . ?
C83 C88 H88 120.2 . . ?
C87 C88 C83 119.5(6) . . ?
C87 C88 H88 120.2 . . ?
C86 C87 C88 121.2(7) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
C95 C89 N4 123.5(6) . . ?
C95 C89 C90 119.0(6) . . ?
C90 C89 N4 117.6(6) . . ?
C89 C95 H95 119.8 . . ?
C94 C95 C89 120.4(7) . . ?
C94 C95 H95 119.8 . . ?
C95 C94 H94 119.6 . . ?
C95 C94 C93 120.8(7) . . ?
C93 C94 H94 119.6 . . ?
C94 C93 H93 120.3 . . ?
C92 C93 C94 119.4(7) . . ?
C92 C93 H93 120.3 . . ?
C93 C92 H92 119.8 . . ?
C93 C92 C90 120.5(7) . . ?
C90 C92 H92 119.8 . . ?
C89 C90 C91 118.3(6) . . ?
C92 C90 C89 119.9(7) . . ?
C92 C90 C91 121.8(6) . . ?
C90 C91 H91 119.3 . . ?
C80 C91 C90 121.4(6) . . ?
C80 C91 H91 119.3 . . ?
C91 C80 C81 119.8(6) . . ?
C91 C80 C79 118.1(6) . . ?
C79 C80 C81 122.0(6) . . ?
C98 C103 H103 119.5 . . ?
C102 C103 C98 121.0(7) . . ?
C102 C103 H103 119.5 . . ?
C101 C102 H102 119.6 . . ?
C103 C102 C101 120.8(7) . . ?
C103 C102 H102 119.6 . . ?
O13 C79 C80 111.9(6) . . ?
O14 C79 O13 123.3(7) . . ?
O14 C79 C80 124.8(7) . . ?
O13 C104 H10A 109.5 . . ?
O13 C104 H10B 109.5 . . ?
O13 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 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
O3 C4 1.215(8) . ?
O4 C19 1.226(8) . ?
O1 C1 1.329(9) . ?
O1 C26 1.457(9) . ?
O2 C1 1.208(9) . ?
N1 C4 1.396(9) . ?
N1 C3 1.481(9) . ?
N1 C11 1.423(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(11) . ?
C8 C9 1.386(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.399(9) . ?
C5 C4 1.502(9) . ?
C5 C10 1.380(10) . ?
C3 H3 1.0000 . ?
C3 C18 1.544(9) . ?
C3 C2 1.523(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.513(9) . ?
C19 C20 1.495(9) . ?
C20 C21 1.396(10) . ?
C20 C25 1.390(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(11) . ?
C11 C17 1.387(10) . ?
C11 C12 1.405(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(12) . ?
C14 H14 0.9500 . ?
C14 C12 1.382(10) . ?
C12 C13 1.456(11) . ?
C13 H13 0.9500 . ?
C13 C2 1.338(10) . ?
C2 C1 1.505(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(10) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.400(10) . ?
C9 H9 0.9500 . ?
O8 C45 1.234(9) . ?
O7 C30 1.231(8) . ?
O6 C27 1.211(8) . ?
O5 C27 1.354(8) . ?
O5 C52 1.456(9) . ?
N2 C29 1.477(9) . ?
N2 C30 1.384(9) . ?
N2 C37 1.415(8) . ?
C49 H49 0.9500 . ?
C49 C48 1.393(11) . ?
C49 C50 1.377(11) . ?
C48 H48 0.9500 . ?
C48 C47 1.387(10) . ?
C47 H47 0.9500 . ?
C47 C46 1.391(10) . ?
C46 C45 1.495(10) . ?
C46 C51 1.393(10) . ?
C45 C44 1.494(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C29 1.554(9) . ?
C29 H29 1.0000 . ?
C29 C28 1.512(9) . ?
C30 C31 1.497(9) . ?
C31 C32 1.392(9) . ?
C31 C36 1.403(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(11) . ?
C28 C39 1.340(10) . ?
C28 C27 1.489(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.449(10) . ?
C38 C37 1.398(9) . ?
C38 C40 1.407(9) . ?
C37 C43 1.411(10) . ?
C43 H43 0.9500 . ?
C43 C42 1.390(9) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(10) . ?
C41 H41 0.9500 . ?
C41 C40 1.385(10) . ?
C40 H40 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(10) . ?
C36 H36 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C50 1.395(10) . ?
C50 H50 0.9500 . ?
O9 C53 1.333(8) . ?
O9 C78 1.444(8) . ?
O10 C53 1.223(8) . ?
O11 C56 1.239(8) . ?
O12 C71 1.216(8) . ?
N3 C55 1.483(8) . ?
N3 C56 1.378(9) . ?
N3 C63 1.428(8) . ?
C75 H75 0.9500 . ?
C75 C74 1.392(11) . ?
C75 C76 1.388(11) . ?
C74 H74 0.9500 . ?
C74 C73 1.386(10) . ?
C73 H73 0.9500 . ?
C73 C72 1.387(10) . ?
C72 C71 1.508(10) . ?
C72 C77 1.402(10) . ?
C71 C70 1.499(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C55 1.553(9) . ?
C55 H55 1.0000 . ?
C55 C54 1.511(9) . ?
C56 C57 1.492(9) . ?
C57 C58 1.408(9) . ?
C57 C62 1.385(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(11) . ?
C63 C69 1.391(9) . ?
C63 C64 1.412(9) . ?
C69 H69 0.9500 . ?
C69 C68 1.380(9) . ?
C68 H68 0.9500 . ?
C68 C67 1.384(10) . ?
C67 H67 0.9500 . ?
C67 C66 1.382(10) . ?
C66 H66 0.9500 . ?
C66 C64 1.405(9) . ?
C64 C65 1.438(10) . ?
C65 H65 0.9500 . ?
C65 C54 1.344(10) . ?
C54 C53 1.509(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C62 1.378(10) . ?
C62 H62 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.391(10) . ?
C76 H76 0.9500 . ?
O16 C97 1.224(9) . ?
O13 C79 1.348(9) . ?
O13 C104 1.464(8) . ?
O14 C79 1.210(9) . ?
O15 C82 1.227(8) . ?
N4 C82 1.387(9) . ?
N4 C81 1.477(8) . ?
N4 C89 1.415(8) . ?
C86 H86 0.9500 . ?
C86 C85 1.399(10) . ?
C86 C87 1.379(11) . ?
C85 H85 0.9500 . ?
C85 C84 1.398(10) . ?
C84 H84 0.9500 . ?
C84 C83 1.403(9) . ?
C83 C82 1.486(9) . ?
C83 C88 1.405(9) . ?
C81 H81 1.0000 . ?
C81 C96 1.549(9) . ?
C81 C80 1.516(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.511(10) . ?
C97 C98 1.488(10) . ?
C98 C99 1.399(10) . ?
C98 C103 1.392(10) . ?
C99 H99 0.9500 . ?
C99 C100 1.370(10) . ?
C100 H100 0.9500 . ?
C100 C101 1.404(11) . ?
C101 H101 0.9500 . ?
C101 C102 1.390(11) . ?
C88 H88 0.9500 . ?
C88 C87 1.384(11) . ?
C87 H87 0.9500 . ?
C89 C95 1.391(10) . ?
C89 C90 1.415(9) . ?
C95 H95 0.9500 . ?
C95 C94 1.384(10) . ?
C94 H94 0.9500 . ?
C94 C93 1.393(11) . ?
C93 H93 0.9500 . ?
C93 C92 1.389(11) . ?
C92 H92 0.9500 . ?
C92 C90 1.390(10) . ?
C90 C91 1.460(10) . ?
C91 H91 0.9500 . ?
C91 C80 1.345(10) . ?
C80 C79 1.477(10) . ?
C103 H103 0.9500 . ?
C103 C102 1.376(10) . ?
C102 H102 0.9500 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 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
O4 C19 C20 C21 -12.3(9) . . . . ?
O4 C19 C20 C25 168.0(6) . . . . ?
N1 C3 C18 C19 175.3(5) . . . . ?
N1 C3 C2 C13 30.3(9) . . . . ?
N1 C3 C2 C1 -153.5(6) . . . . ?
N1 C11 C17 C16 -177.5(6) . . . . ?
N1 C11 C12 C14 177.3(6) . . . . ?
N1 C11 C12 C13 -3.0(9) . . . . ?
C8 C7 C6 C5 -0.1(11) . . . . ?
C7 C8 C9 C10 -0.3(11) . . . . ?
C7 C6 C5 C4 175.8(7) . . . . ?
C7 C6 C5 C10 1.5(11) . . . . ?
C6 C5 C4 O3 -133.5(7) . . . . ?
C6 C5 C4 N1 42.7(9) . . . . ?
C6 C5 C10 C9 -2.2(10) . . . . ?
C5 C10 C9 C8 1.6(11) . . . . ?
C4 N1 C3 C18 -91.2(7) . . . . ?
C4 N1 C3 C2 145.8(6) . . . . ?
C4 N1 C11 C17 21.6(10) . . . . ?
C4 N1 C11 C12 -159.2(6) . . . . ?
C4 C5 C10 C9 -176.8(6) . . . . ?
C3 N1 C4 O3 12.4(9) . . . . ?
C3 N1 C4 C5 -163.9(6) . . . . ?
C3 N1 C11 C17 -145.5(6) . . . . ?
C3 N1 C11 C12 33.8(8) . . . . ?
C3 C18 C19 O4 100.3(7) . . . . ?
C3 C18 C19 C20 -77.7(7) . . . . ?
C3 C2 C1 O1 14.4(9) . . . . ?
C3 C2 C1 O2 -166.2(7) . . . . ?
C18 C3 C2 C13 -91.9(8) . . . . ?
C18 C3 C2 C1 84.3(8) . . . . ?
C18 C19 C20 C21 165.7(6) . . . . ?
C18 C19 C20 C25 -14.0(9) . . . . ?
C19 C20 C21 C22 179.4(6) . . . . ?
C19 C20 C25 C24 -178.3(6) . . . . ?
C20 C21 C22 C23 0.0(10) . . . . ?
C20 C25 C24 C23 -2.1(11) . . . . ?
C21 C20 C25 C24 2.0(10) . . . . ?
C21 C22 C23 C24 -0.1(11) . . . . ?
C22 C23 C24 C25 1.1(11) . . . . ?
C11 N1 C4 O3 -154.8(6) . . . . ?
C11 N1 C4 C5 28.9(9) . . . . ?
C11 N1 C3 C18 77.3(7) . . . . ?
C11 N1 C3 C2 -45.7(7) . . . . ?
C11 C17 C16 C15 -0.9(10) . . . . ?
C11 C12 C13 C2 -12.9(10) . . . . ?
C17 C11 C12 C14 -3.4(10) . . . . ?
C17 C11 C12 C13 176.3(6) . . . . ?
C17 C16 C15 C14 -1.3(10) . . . . ?
C16 C15 C14 C12 1.1(11) . . . . ?
C15 C14 C12 C11 1.3(10) . . . . ?
C15 C14 C12 C13 -178.4(7) . . . . ?
C14 C12 C13 C2 166.7(7) . . . . ?
C12 C11 C17 C16 3.3(10) . . . . ?
C12 C13 C2 C3 -2.4(10) . . . . ?
C12 C13 C2 C1 -178.7(6) . . . . ?
C13 C2 C1 O1 -169.3(6) . . . . ?
C13 C2 C1 O2 10.1(10) . . . . ?
C2 C3 C18 C19 -62.9(7) . . . . ?
C25 C20 C21 C22 -0.9(10) . . . . ?
C26 O1 C1 O2 1.1(10) . . . . ?
C26 O1 C1 C2 -179.6(5) . . . . ?
C10 C5 C4 O3 41.0(10) . . . . ?
C10 C5 C4 N1 -142.8(6) . . . . ?
C9 C8 C7 C6 -0.5(11) . . . . ?
O8 C45 C44 C29 -103.4(8) . . . . ?
O7 C30 C31 C32 -35.4(9) . . . . ?
O7 C30 C31 C36 139.1(7) . . . . ?
N2 C29 C28 C39 -30.9(9) . . . . ?
N2 C29 C28 C27 150.6(6) . . . . ?
N2 C30 C31 C32 150.2(6) . . . . ?
N2 C30 C31 C36 -35.3(9) . . . . ?
N2 C37 C43 C42 178.9(6) . . . . ?
C49 C48 C47 C46 0.3(10) . . . . ?
C48 C49 C50 C51 -0.1(11) . . . . ?
C48 C47 C46 C45 -180.0(6) . . . . ?
C48 C47 C46 C51 0.5(10) . . . . ?
C47 C46 C45 O8 14.3(10) . . . . ?
C47 C46 C45 C44 -164.6(6) . . . . ?
C47 C46 C51 C50 -1.2(10) . . . . ?
C46 C45 C44 C29 75.4(8) . . . . ?
C46 C51 C50 C49 1.0(11) . . . . ?
C45 C46 C51 C50 179.3(6) . . . . ?
C45 C44 C29 N2 -172.6(5) . . . . ?
C45 C44 C29 C28 66.9(7) . . . . ?
C44 C29 C28 C39 90.5(8) . . . . ?
C44 C29 C28 C27 -88.0(8) . . . . ?
C29 N2 C30 O7 -14.3(9) . . . . ?
C29 N2 C30 C31 160.1(5) . . . . ?
C29 N2 C37 C38 -34.7(8) . . . . ?
C29 N2 C37 C43 143.3(6) . . . . ?
C29 C28 C39 C38 0.8(10) . . . . ?
C29 C28 C27 O6 176.9(7) . . . . ?
C29 C28 C27 O5 -3.9(9) . . . . ?
C30 N2 C29 C44 93.1(7) . . . . ?
C30 N2 C29 C28 -143.8(6) . . . . ?
C30 N2 C37 C38 157.7(6) . . . . ?
C30 N2 C37 C43 -24.3(9) . . . . ?
C30 C31 C32 C33 176.3(6) . . . . ?
C30 C31 C36 C35 -176.8(6) . . . . ?
C31 C32 C33 C34 -0.9(11) . . . . ?
C32 C31 C36 C35 -2.2(10) . . . . ?
C32 C33 C34 C35 0.8(11) . . . . ?
C33 C34 C35 C36 -1.5(11) . . . . ?
C34 C35 C36 C31 2.2(11) . . . . ?
C28 C39 C38 C37 16.0(10) . . . . ?
C28 C39 C38 C40 -162.8(7) . . . . ?
C39 C28 C27 O6 -1.6(11) . . . . ?
C39 C28 C27 O5 177.6(6) . . . . ?
C39 C38 C37 N2 1.2(9) . . . . ?
C39 C38 C37 C43 -176.9(6) . . . . ?
C39 C38 C40 C41 178.5(6) . . . . ?
C38 C37 C43 C42 -3.1(9) . . . . ?
C37 N2 C29 C44 -75.5(7) . . . . ?
C37 N2 C29 C28 47.6(7) . . . . ?
C37 N2 C30 O7 153.3(6) . . . . ?
C37 N2 C30 C31 -32.3(9) . . . . ?
C37 C38 C40 C41 -0.3(10) . . . . ?
C37 C43 C42 C41 2.7(10) . . . . ?
C43 C42 C41 C40 -1.0(10) . . . . ?
C42 C41 C40 C38 -0.2(10) . . . . ?
C40 C38 C37 N2 -180.0(6) . . . . ?
C40 C38 C37 C43 2.0(9) . . . . ?
C36 C31 C32 C33 1.6(10) . . . . ?
C27 C28 C39 C38 179.3(6) . . . . ?
C52 O5 C27 O6 -2.9(10) . . . . ?
C52 O5 C27 C28 177.9(6) . . . . ?
C51 C46 C45 O8 -166.2(7) . . . . ?
C51 C46 C45 C44 14.9(10) . . . . ?
C50 C49 C48 C47 -0.5(10) . . . . ?
O11 C56 C57 C58 140.7(7) . . . . ?
O11 C56 C57 C62 -35.3(9) . . . . ?
O12 C71 C70 C55 -101.1(7) . . . . ?
N3 C55 C54 C65 -30.3(9) . . . . ?
N3 C55 C54 C53 151.2(6) . . . . ?
N3 C56 C57 C58 -34.3(9) . . . . ?
N3 C56 C57 C62 149.8(6) . . . . ?
N3 C63 C69 C68 179.1(6) . . . . ?
N3 C63 C64 C66 -180.0(6) . . . . ?
N3 C63 C64 C65 2.7(9) . . . . ?
C75 C74 C73 C72 0.1(11) . . . . ?
C74 C75 C76 C77 -0.9(11) . . . . ?
C74 C73 C72 C71 -177.9(6) . . . . ?
C74 C73 C72 C77 1.0(10) . . . . ?
C73 C72 C71 O12 13.7(9) . . . . ?
C73 C72 C71 C70 -163.8(6) . . . . ?
C73 C72 C77 C76 -2.0(10) . . . . ?
C72 C71 C70 C55 76.5(7) . . . . ?
C72 C77 C76 C75 2.0(11) . . . . ?
C71 C72 C77 C76 176.8(6) . . . . ?
C71 C70 C55 N3 -172.9(5) . . . . ?
C71 C70 C55 C54 67.2(7) . . . . ?
C70 C55 C54 C65 90.5(8) . . . . ?
C70 C55 C54 C53 -87.9(7) . . . . ?
C55 N3 C56 O11 -13.8(9) . . . . ?
C55 N3 C56 C57 161.1(6) . . . . ?
C55 N3 C63 C69 143.6(6) . . . . ?
C55 N3 C63 C64 -34.4(8) . . . . ?
C55 C54 C53 O9 -6.3(9) . . . . ?
C55 C54 C53 O10 171.5(7) . . . . ?
C56 N3 C55 C70 91.7(7) . . . . ?
C56 N3 C55 C54 -145.8(6) . . . . ?
C56 N3 C63 C69 -23.5(9) . . . . ?
C56 N3 C63 C64 158.5(6) . . . . ?
C56 C57 C58 C59 -177.4(6) . . . . ?
C56 C57 C62 C61 177.7(6) . . . . ?
C57 C58 C59 C60 0.2(10) . . . . ?
C58 C57 C62 C61 1.7(10) . . . . ?
C58 C59 C60 C61 1.0(11) . . . . ?
C59 C60 C61 C62 -0.8(11) . . . . ?
C60 C61 C62 C57 -0.6(11) . . . . ?
C63 N3 C55 C70 -76.4(7) . . . . ?
C63 N3 C55 C54 46.1(7) . . . . ?
C63 N3 C56 O11 153.4(6) . . . . ?
C63 N3 C56 C57 -31.6(9) . . . . ?
C63 C69 C68 C67 2.3(10) . . . . ?
C63 C64 C65 C54 13.4(10) . . . . ?
C69 C63 C64 C66 2.0(9) . . . . ?
C69 C63 C64 C65 -175.4(6) . . . . ?
C69 C68 C67 C66 -0.7(10) . . . . ?
C68 C67 C66 C64 -0.3(10) . . . . ?
C67 C66 C64 C63 -0.3(10) . . . . ?
C67 C66 C64 C65 177.0(6) . . . . ?
C66 C64 C65 C54 -164.0(6) . . . . ?
C64 C63 C69 C68 -2.9(9) . . . . ?
C64 C65 C54 C55 2.4(10) . . . . ?
C64 C65 C54 C53 -179.1(6) . . . . ?
C65 C54 C53 O9 175.2(6) . . . . ?
C65 C54 C53 O10 -7.0(10) . . . . ?
C78 O9 C53 O10 1.4(10) . . . . ?
C78 O9 C53 C54 179.2(6) . . . . ?
C62 C57 C58 C59 -1.5(10) . . . . ?
C77 C72 C71 O12 -165.1(6) . . . . ?
C77 C72 C71 C70 17.4(9) . . . . ?
C76 C75 C74 C73 -0.1(11) . . . . ?
O16 C97 C98 C99 167.6(7) . . . . ?
O16 C97 C98 C103 -13.3(9) . . . . ?
N4 C81 C96 C97 172.6(5) . . . . ?
N4 C81 C80 C91 31.3(8) . . . . ?
N4 C81 C80 C79 -152.5(6) . . . . ?
N4 C89 C95 C94 -177.9(6) . . . . ?
N4 C89 C90 C92 178.2(6) . . . . ?
N4 C89 C90 C91 -1.6(9) . . . . ?
C86 C85 C84 C83 -0.1(11) . . . . ?
C85 C86 C87 C88 -1.4(12) . . . . ?
C85 C84 C83 C82 174.1(6) . . . . ?
C85 C84 C83 C88 0.2(10) . . . . ?
C84 C83 C82 O15 -137.0(7) . . . . ?
C84 C83 C82 N4 37.8(10) . . . . ?
C84 C83 C88 C87 -0.8(10) . . . . ?
C83 C88 C87 C86 1.4(11) . . . . ?
C82 N4 C81 C96 -92.1(7) . . . . ?
C82 N4 C81 C80 144.9(6) . . . . ?
C82 N4 C89 C95 22.7(10) . . . . ?
C82 N4 C89 C90 -159.3(6) . . . . ?
C82 C83 C88 C87 -174.9(6) . . . . ?
C81 N4 C82 O15 14.6(9) . . . . ?
C81 N4 C82 C83 -160.2(6) . . . . ?
C81 N4 C89 C95 -144.8(6) . . . . ?
C81 N4 C89 C90 33.3(8) . . . . ?
C81 C96 C97 O16 99.8(7) . . . . ?
C81 C96 C97 C98 -77.1(7) . . . . ?
C81 C80 C79 O13 9.2(9) . . . . ?
C81 C80 C79 O14 -173.1(7) . . . . ?
C96 C81 C80 C91 -91.2(7) . . . . ?
C96 C81 C80 C79 85.0(8) . . . . ?
C96 C97 C98 C99 -15.7(9) . . . . ?
C96 C97 C98 C103 163.5(6) . . . . ?
C97 C98 C99 C100 -178.2(6) . . . . ?
C97 C98 C103 C102 179.3(6) . . . . ?
C98 C99 C100 C101 -3.0(11) . . . . ?
C98 C103 C102 C101 0.6(11) . . . . ?
C99 C98 C103 C102 -1.5(10) . . . . ?
C99 C100 C101 C102 2.1(11) . . . . ?
C100 C101 C102 C103 -0.8(10) . . . . ?
C88 C83 C82 O15 37.0(9) . . . . ?
C88 C83 C82 N4 -148.2(6) . . . . ?
C87 C86 C85 C84 0.7(11) . . . . ?
C89 N4 C82 O15 -153.0(6) . . . . ?
C89 N4 C82 C83 32.1(9) . . . . ?
C89 N4 C81 C96 76.3(7) . . . . ?
C89 N4 C81 C80 -46.6(7) . . . . ?
C89 C95 C94 C93 -2.0(10) . . . . ?
C89 C90 C91 C80 -13.4(10) . . . . ?
C95 C89 C90 C92 -3.7(9) . . . . ?
C95 C89 C90 C91 176.6(6) . . . . ?
C95 C94 C93 C92 -0.5(10) . . . . ?
C94 C93 C92 C90 0.8(10) . . . . ?
C93 C92 C90 C89 1.3(10) . . . . ?
C93 C92 C90 C91 -179.0(6) . . . . ?
C92 C90 C91 C80 166.8(7) . . . . ?
C90 C89 C95 C94 4.0(9) . . . . ?
C90 C91 C80 C81 -3.2(10) . . . . ?
C90 C91 C80 C79 -179.5(6) . . . . ?
C91 C80 C79 O13 -174.6(6) . . . . ?
C91 C80 C79 O14 3.1(11) . . . . ?
C80 C81 C96 C97 -65.9(7) . . . . ?
C103 C98 C99 C100 2.7(10) . . . . ?
C104 O13 C79 O14 3.5(10) . . . . ?
C104 O13 C79 C80 -178.8(6) . . . . ?
