#------------------------------------------------------------------------------
#$Date: 2024-04-17 04:38:50 +0300 (Wed, 17 Apr 2024) $
#$Revision: 291248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248429.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_7248429
loop_
_publ_author_name
'Antoniou, Ioakeim M.'
'Ioannou, Natalia'
'Panagiotou, Nikos'
'Georgiades, Savvas N.'
_publ_section_title
;
 LED-induced Ru-photoredox Pd-catalyzed C--H arylation of
 (6-phenylpyridin-2-yl)pyrimidines and heteroaryl counterparts
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              12179
_journal_page_last               12191
_journal_paper_doi               10.1039/D4RA02173H
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         '2(C38 H32 N4 O4), C4 H8 O2, H2 O'
_chemical_formula_sum            'C80 H74 N8 O11'
_chemical_formula_weight         1323.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-11-12 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                105.4020(10)
_cell_angle_beta                 90.3540(10)
_cell_angle_gamma                107.050(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6496(2)
_cell_length_b                   14.1847(2)
_cell_length_c                   22.6036(3)
_cell_measurement_reflns_used    27838
_cell_measurement_temperature    179.97(14)
_cell_measurement_theta_max      76.6020
_cell_measurement_theta_min      3.3850
_cell_volume                     3428.40(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.97(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     81.00 106.00   0.50    0.80    --  106.24 -95.00-180.00   50
  2  ω     46.00  84.00   0.50    0.20    --   47.44-126.00-180.00   76
  3  ω     15.00  91.00   0.50    0.20    --   47.44-126.00 -90.00  152
  4  ω     40.00  66.00   0.50    0.80    --  106.24 -95.00-180.00   52
  5  ω     81.00 106.00   0.50    0.80    --  106.24 -95.00-120.00   50
  6  ω     49.00 113.00   0.50    0.80    --  106.24-126.00   0.00  128
  7  ω     70.00 105.00   0.50    0.80    --  106.24-126.00 150.00   70
  8  ω     34.00  95.00   0.50    0.80    --  106.24 -77.00 -30.00  122
  9  ω     48.00  86.00   0.50    0.80    --  106.24 -77.00-180.00   76
 10  ω     36.00  69.00   0.50    0.80    --  106.24 -61.00 -30.00   66
 11  ω     46.00  71.00   0.50    0.80    --  106.24 -61.00   0.00   50
 12  ω     -2.00  23.00   0.50    0.20    --   47.44 -19.00 -60.00   50
 13  ω     46.00  71.00   0.50    0.80    --  106.24 -61.00  60.00   50
 14  ω     56.00  99.00   0.50    0.80    --  106.24 -77.00 150.00   86
 15  ω    -17.00   9.00   0.50    0.20    --   47.44 -24.00 163.00   52
 16  ω     40.00  97.00   0.50    0.80    --  106.24   0.00 120.00  114
 17  ω     93.00 170.00   0.50    0.80    --  106.24  15.00  60.00  154
 18  ω    140.00 166.00   0.50    0.80    --  106.24   0.00 120.00   52
 19  ω     84.00 159.00   0.50    0.80    --  106.24  77.00  60.00  150
 20  ω     99.00 178.00   0.50    0.80    --  106.24  24.00 -32.00  158
 21  ω     36.00 122.00   0.50    0.20    --   47.44  24.00 -32.00  172
 22  ω    -68.00  19.00   0.50    0.20    --  -47.44  77.00 -30.00  174
 23  ω   -100.00 -72.00   0.50    0.80    -- -106.00  77.00-120.00   56
 24  ω    -63.00 -36.00   0.50    0.80    -- -106.00  77.00-120.00   54
 25  ω    -67.00 -33.00   0.50    0.80    -- -106.00  61.00-180.00   68
 26  ω    -71.00 -39.00   0.50    0.80    -- -106.00  61.00 -60.00   64
 27  ω    -22.00  26.00   0.50    0.20    --  -47.44  38.00  90.00   96
 28  ω    -71.00 -36.00   0.50    0.80    -- -106.00  61.00 150.00   70
 29  ω    -31.00   6.00   0.50    0.20    --  -47.44  24.00 -32.00   74
 30  ω    -61.00 -33.00   0.50    0.80    -- -106.00  61.00-120.00   56
 31  ω   -111.00 -36.00   0.50    0.80    -- -106.00 126.00-120.00  150
 32  ω   -108.00 -39.00   0.50    0.80    -- -106.00 109.00-158.37  138
 33  ω    -66.00 -40.00   0.50    0.80    -- -106.00 109.00   8.27   52
 34  ω   -108.00 -75.00   0.50    0.80    -- -106.00 109.00   8.27   66
 35  ω   -105.00 -37.00   0.50    0.80    -- -106.00 126.00  30.00  136
 36  ω   -105.00 -35.00   0.50    0.80    -- -106.00 105.00 116.26  140
 37  ω   -119.00 -35.00   0.50    0.20    --  -47.44 -24.00 163.00  168
 38  ω   -177.00-120.00   0.50    0.80    -- -106.00 -45.00  90.00  114
 39  ω   -177.00 -96.00   0.50    0.80    -- -106.00 -24.00 163.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0957092000
_diffrn_orient_matrix_UB_12      0.1053785000
_diffrn_orient_matrix_UB_13      0.0094387000
_diffrn_orient_matrix_UB_21      -0.0962789000
_diffrn_orient_matrix_UB_22      0.0536829000
_diffrn_orient_matrix_UB_23      0.0205755000
_diffrn_orient_matrix_UB_31      0.0293802000
_diffrn_orient_matrix_UB_32      0.0037193000
_diffrn_orient_matrix_UB_33      0.0672844000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.990
_diffrn_reflns_theta_max         66.990
_diffrn_reflns_theta_min         3.394
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         12203
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+0.8010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10828
_reflns_number_total             12203
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra02173h2.cif
_cod_data_source_block           ima_35diome_auto
_cod_database_code               7248429
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'O N C H'
_chemical_oxdiff_usercomment     EA
_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   0.946
_shelx_estimated_absorpt_t_min   0.704
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O93-H93G = O93-H93H
 0.87 with sigma of 0.02
 C94A-C93A
 1.35 with sigma of 0.02
 H93G-H93H
 1.38 with sigma of 0.04
 C97A-C94A
 2.35 with sigma of 0.01
 O95A-C93A
 2.39 with sigma of 0.001
 C26-C35 \\sim C26-C35A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C35-C40 \\sim C35A-C40A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C26-C36 \\sim C26-C36A
 with sigma of 0.04
 C26-C40 \\sim C26-C40A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C35-C39 \\sim C35A-C39A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 O95-C94 \\sim O95A-C94A
 with sigma of 0.02
 C94-O96 \\sim C94A-O96A
 with sigma of 0.02
 C94-C93 \\sim C94A-C93A
 with sigma of 0.02
 O96-C97 \\sim O96A-C97A
 with sigma of 0.02
 C97-C98 \\sim C97A-C98A
 with sigma of 0.02
 O95-O96 \\sim O95A-O96A
 with sigma of 0.04
 O95-C93 \\sim O95A-C93A
 with sigma of 0.04
 C94-C97 \\sim C94A-C97A
 with sigma of 0.04
 O96-C93 \\sim O96A-C93A
 with sigma of 0.04
 O96-C98 \\sim O96A-C98A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C93A \\sim C94A \\sim O95A \\sim O96A \\sim C97A \\sim C98A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C93 \\sim C94 \\sim O95 \\sim O96 \\sim C97 \\sim C98: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Others
 Sof(C35A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=
 Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(C35)=Sof(C40)=Sof(H40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=Sof(C37)=
 Sof(H37)=Sof(C36)=Sof(H36)=FVAR(1)
 Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C94A)=Sof(O95A)=Sof(O96A)=
 Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=Sof(H98D)=Sof(H98E)=Sof(H98F)=1-FVAR(2)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(O95)=Sof(O96)=Sof(C97)=
 Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B), C97A(H97C,H97D)
5.b Aromatic/amide H refined with riding coordinates:
 N12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22),
 C23(H23), C24(H24), C28(H28), C40(H40), C39(H39), C38(H38), C37(H37), C36(H36),
  C40A(H40A), C39A(H39A), C38A(H38A), C37A(H37A), C36A(H36A), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), N58(H58), C60(H60), C61(H61), C62(H62),
  C63(H63), C64(H64), C68(H68), C69(H69), C70(H70), C74(H74), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90), C91(H91),
  C92(H92)
5.c Fitted hexagon refined as free rotating group:
 C35(C40,C39,C38,C37,C36), C35A(C40A,C39A,C38A,C37A,C36A)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C93(H93A,H93B,H93C), C93A(H93D,H93E,H93F), C98(H98A,H98B,H98C), C98A(H98D,H98E,
 H98F), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C78(H78A,H78B,H78C), C80(H80A,
 H80B,H80C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.856
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.94308(12) 0.22219(10) 0.55044(5) 0.0439(3) Uani 1 1 d . . . . .
C2 C 0.99044(13) 0.30600(11) 0.53186(6) 0.0403(3) Uani 1 1 d . . . . .
N3 N 1.04209(11) 0.40112(9) 0.56650(5) 0.0380(3) Uani 1 1 d . . . . .
C4 C 1.04265(12) 0.41523(10) 0.62777(6) 0.0335(3) Uani 1 1 d . . . . .
C5 C 0.99146(12) 0.33480(10) 0.65299(6) 0.0339(3) Uani 1 1 d . . . . .
C6 C 0.94413(13) 0.23677(11) 0.61132(6) 0.0396(3) Uani 1 1 d . . . . .
O7 O 0.98282(11) 0.28726(8) 0.47035(4) 0.0497(3) Uani 1 1 d . . . . .
C8 C 1.0355(2) 0.37235(14) 0.44620(7) 0.0596(5) Uani 1 1 d . . . . .
H8A H 1.028690 0.348389 0.401091 0.089 Uiso 1 1 calc R U . . .
H8B H 1.120784 0.403147 0.461738 0.089 Uiso 1 1 calc R U . . .
H8C H 0.993174 0.423748 0.459237 0.089 Uiso 1 1 calc R U . . .
C9 C 0.89377(18) 0.14225(12) 0.63233(8) 0.0550(4) Uani 1 1 d . . . . .
H9A H 0.816778 0.142742 0.649431 0.082 Uiso 1 1 calc R U . . .
H9B H 0.950639 0.141078 0.664059 0.082 Uiso 1 1 calc R U . . .
H9C H 0.880962 0.081133 0.597239 0.082 Uiso 1 1 calc R U . . .
C10 C 0.99258(12) 0.34909(10) 0.72153(6) 0.0330(3) Uani 1 1 d . . . . .
O11 O 1.08490(9) 0.36186(8) 0.75306(4) 0.0423(2) Uani 1 1 d . . . . .
N12 N 0.88410(10) 0.34219(9) 0.74353(5) 0.0330(2) Uani 1 1 d . . . . .
H12 H 0.821673 0.325720 0.716557 0.040 Uiso 1 1 calc R U . . .
C13 C 0.86217(12) 0.35928(10) 0.80664(6) 0.0319(3) Uani 1 1 d . . . . .
C14 C 0.94273(13) 0.43632(11) 0.85228(6) 0.0379(3) Uani 1 1 d . . . . .
H14 H 1.014772 0.478553 0.841786 0.046 Uiso 1 1 calc R U . . .
C15 C 0.91724(15) 0.45114(13) 0.91324(7) 0.0467(4) Uani 1 1 d . . . . .
H15 H 0.972442 0.503564 0.944583 0.056 Uiso 1 1 calc R U . . .
C16 C 0.81231(16) 0.39044(13) 0.92897(7) 0.0500(4) Uani 1 1 d . . . . .
H16 H 0.795911 0.400381 0.970919 0.060 Uiso 1 1 calc R U . . .
C17 C 0.73163(14) 0.31533(13) 0.88320(7) 0.0458(3) Uani 1 1 d . . . . .
H17 H 0.658894 0.274090 0.893724 0.055 Uiso 1 1 calc R U . . .
C18 C 0.75587(13) 0.29959(11) 0.82206(7) 0.0385(3) Uani 1 1 d . . . . .
H18 H 0.699740 0.247970 0.790762 0.046 Uiso 1 1 calc R U . . .
C19 C 1.10099(12) 0.52303(10) 0.66570(6) 0.0336(3) Uani 1 1 d . . . . .
N20 N 1.05816(10) 0.55139(8) 0.72016(5) 0.0321(2) Uani 1 1 d . . . . .
C21 C 1.10423(12) 0.64903(10) 0.75450(6) 0.0317(3) Uani 1 1 d . . . . .
C22 C 1.19673(13) 0.71969(11) 0.73618(6) 0.0380(3) Uani 1 1 d . . . . .
H22 H 1.228979 0.788078 0.761782 0.046 Uiso 1 1 calc R U . . .
C23 C 1.24114(14) 0.68888(12) 0.68005(7) 0.0446(3) Uani 1 1 d . . . . .
H23 H 1.304714 0.735776 0.666709 0.054 Uiso 1 1 calc R U . . .
C24 C 1.19195(13) 0.58917(12) 0.64367(6) 0.0423(3) Uani 1 1 d . . . . .
H24 H 1.219702 0.566474 0.604579 0.051 Uiso 1 1 calc R U . . .
C25 C 1.04493(12) 0.67693(9) 0.81235(6) 0.0312(3) Uani 1 1 d . . . . .
C26 C 1.10979(12) 0.70877(10) 0.87040(6) 0.0316(3) Uani 1 1 d D . . . .
C27 C 1.04880(12) 0.72960(10) 0.92325(6) 0.0344(3) Uani 1 1 d . . . . .
C28 C 0.92570(12) 0.71453(11) 0.91818(6) 0.0374(3) Uani 1 1 d . . . . .
H28 H 0.884187 0.726108 0.954156 0.045 Uiso 1 1 calc R U . . .
C29 C 0.86353(12) 0.68248(10) 0.86034(6) 0.0354(3) Uani 1 1 d . . . . .
C30 C 0.92105(12) 0.66670(10) 0.80653(6) 0.0330(3) Uani 1 1 d . . . . .
O31 O 1.11703(9) 0.76152(8) 0.97835(4) 0.0428(2) Uani 1 1 d . . . . .
C32 C 1.05705(14) 0.78117(14) 1.03303(6) 0.0479(4) Uani 1 1 d . . . . .
H32A H 1.018382 0.833853 1.032842 0.072 Uiso 1 1 calc R U . . .
H32B H 1.115837 0.805331 1.069166 0.072 Uiso 1 1 calc R U . . .
H32C H 0.995722 0.717826 1.034646 0.072 Uiso 1 1 calc R U . . .
O33 O 0.74087(8) 0.66803(8) 0.85783(5) 0.0434(2) Uani 1 1 d . . . . .
C34 C 0.67138(14) 0.56145(14) 0.84349(8) 0.0539(4) Uani 1 1 d . . . . .
H34A H 0.685153 0.525550 0.802011 0.081 Uiso 1 1 calc R U . . .
H34B H 0.585551 0.555400 0.845198 0.081 Uiso 1 1 calc R U . . .
H34C H 0.696028 0.530714 0.873491 0.081 Uiso 1 1 calc R U . . .
C35 C 1.2418(2) 0.7155(2) 0.88063(13) 0.0339(15) Uani 0.626(8) 1 d DG . P A 1
C40 C 1.27203(14) 0.63271(16) 0.89045(17) 0.0378(7) Uani 0.626(8) 1 d DG . P A 1
H40 H 1.210371 0.572046 0.891228 0.045 Uiso 0.626(8) 1 calc R U P A 1
C39 C 1.39246(16) 0.63868(16) 0.8991(2) 0.0444(8) Uani 0.626(8) 1 d DG . P A 1
H39 H 1.413113 0.582096 0.905828 0.053 Uiso 0.626(8) 1 calc R U P A 1
C38 C 1.48268(16) 0.7274(2) 0.89797(16) 0.0462(9) Uani 0.626(8) 1 d DG . P A 1
H38 H 1.564990 0.731518 0.903900 0.055 Uiso 0.626(8) 1 calc R U P A 1
C37 C 1.4525(3) 0.8102(2) 0.8882(2) 0.0390(12) Uani 0.626(8) 1 d DG . P A 1
H37 H 1.514125 0.870891 0.887373 0.047 Uiso 0.626(8) 1 calc R U P A 1
C36 C 1.3320(3) 0.8043(2) 0.8795(2) 0.0309(9) Uani 0.626(8) 1 d DG . P A 1
H36 H 1.311384 0.860843 0.872775 0.037 Uiso 0.626(8) 1 calc R U P A 1
C35A C 1.2393(4) 0.7167(3) 0.8735(3) 0.029(2) Uani 0.374(8) 1 d DG . P A 2
C40A C 1.2723(3) 0.6276(2) 0.8533(4) 0.0573(19) Uani 0.374(8) 1 d DG . P A 2
H40A H 1.212091 0.563159 0.837636 0.069 Uiso 0.374(8) 1 calc R U P A 2
C39A C 1.3933(3) 0.6330(3) 0.8561(5) 0.067(2) Uani 0.374(8) 1 d DG . P A 2
H39A H 1.415860 0.572103 0.842331 0.081 Uiso 0.374(8) 1 calc R U P A 2
C38A C 1.4813(3) 0.7273(4) 0.8791(3) 0.061(2) Uani 0.374(8) 1 d DG . P A 2
H38A H 1.564065 0.730941 0.881020 0.073 Uiso 0.374(8) 1 calc R U P A 2
C37A C 1.4483(5) 0.8163(3) 0.8993(3) 0.0377(19) Uani 0.374(8) 1 d DG . P A 2
H37A H 1.508502 0.880835 0.915014 0.045 Uiso 0.374(8) 1 calc R U P A 2
C36A C 1.3273(6) 0.8110(3) 0.8965(3) 0.0245(13) Uani 0.374(8) 1 d DG . P A 2
H36A H 1.304732 0.871893 0.910319 0.029 Uiso 0.374(8) 1 calc R U P A 2
C41 C 0.85329(12) 0.65039(11) 0.74610(6) 0.0356(3) Uani 1 1 d . . . . .
C42 C 0.84114(16) 0.73587(13) 0.73107(7) 0.0489(4) Uani 1 1 d . . . . .
H42 H 0.879437 0.802437 0.757807 0.059 Uiso 1 1 calc R U . . .
C43 C 0.77411(19) 0.72562(17) 0.67775(8) 0.0629(5) Uani 1 1 d . . . . .
H43 H 0.765992 0.784993 0.668474 0.075 Uiso 1 1 calc R U . . .
C44 C 0.71948(18) 0.63063(19) 0.63834(8) 0.0671(5) Uani 1 1 d . . . . .
H44 H 0.672945 0.623616 0.601874 0.080 Uiso 1 1 calc R U . . .
C45 C 0.73263(18) 0.54503(16) 0.65206(8) 0.0638(5) Uani 1 1 d . . . . .
H45 H 0.695927 0.478851 0.624526 0.077 Uiso 1 1 calc R U . . .
C46 C 0.79882(15) 0.55468(12) 0.70559(7) 0.0464(3) Uani 1 1 d . . . . .
H46 H 0.806884 0.495063 0.714561 0.056 Uiso 1 1 calc R U . . .
C93 C 0.6772(8) 0.1016(13) 0.4516(5) 0.212(9) Uani 0.532(5) 1 d D U P B 1
H93A H 0.765480 0.125832 0.457122 0.318 Uiso 0.532(5) 1 calc R U P B 1
H93B H 0.649666 0.110376 0.412899 0.318 Uiso 0.532(5) 1 calc R U P B 1
H93C H 0.648476 0.028744 0.450197 0.318 Uiso 0.532(5) 1 calc R U P B 1
C93A C 0.5543(18) 0.3601(15) 0.4699(5) 0.170(8) Uani 0.468(5) 1 d D U P B 2
H93D H 0.473374 0.342795 0.484010 0.255 Uiso 0.468(5) 1 calc R U P B 2
H93E H 0.548795 0.333013 0.424948 0.255 Uiso 0.468(5) 1 calc R U P B 2
H93F H 0.590212 0.434961 0.481544 0.255 Uiso 0.468(5) 1 calc R U P B 2
C94 C 0.6334(4) 0.1558(5) 0.4986(2) 0.0903(18) Uani 0.532(5) 1 d D U P B 1
C94A C 0.6245(12) 0.3179(10) 0.4965(4) 0.144(5) Uani 0.468(5) 1 d D U P B 2
O95 O 0.6086(4) 0.1594(3) 0.54980(15) 0.1125(16) Uani 0.532(5) 1 d D U P B 1
O95A O 0.6492(8) 0.3133(4) 0.54681(19) 0.185(4) Uani 0.468(5) 1 d D U P B 2
O96 O 0.6079(4) 0.2298(4) 0.4652(3) 0.126(3) Uani 0.532(5) 1 d D U P B 1
O96A O 0.6517(15) 0.2263(12) 0.4604(6) 0.319(10) Uani 0.468(5) 1 d D U P B 2
C97 C 0.5618(8) 0.2980(6) 0.5094(3) 0.100(2) Uani 0.532(5) 1 d D U P B 1
H97A H 0.613149 0.322921 0.548897 0.120 Uiso 0.532(5) 1 calc R U P B 1
H97B H 0.479201 0.261410 0.516885 0.120 Uiso 0.532(5) 1 calc R U P B 1
C97A C 0.558(2) 0.1421(11) 0.4797(10) 0.466(18) Uani 0.468(5) 1 d D U P B 2
H97C H 0.541906 0.164515 0.523314 0.559 Uiso 0.468(5) 1 calc R U P B 2
H97D H 0.481784 0.115127 0.452741 0.559 Uiso 0.468(5) 1 calc R U P B 2
C98 C 0.5597(10) 0.3884(10) 0.4862(4) 0.096(2) Uani 0.532(5) 1 d D U P B 1
H98A H 0.524345 0.363325 0.443347 0.144 Uiso 0.532(5) 1 calc R U P B 1
H98B H 0.642202 0.433822 0.488467 0.144 Uiso 0.532(5) 1 calc R U P B 1
H98C H 0.511212 0.426370 0.511727 0.144 Uiso 0.532(5) 1 calc R U P B 1
C98A C 0.6274(18) 0.0697(12) 0.4697(8) 0.221(11) Uani 0.468(5) 1 d D U P B 2
H98D H 0.659836 0.064095 0.429454 0.332 Uiso 0.468(5) 1 calc R U P B 2
H98E H 0.574888 0.002172 0.470783 0.332 Uiso 0.468(5) 1 calc R U P B 2
H98F H 0.693985 0.093964 0.502150 0.332 Uiso 0.468(5) 1 calc R U P B 2
N47 N 0.32210(12) 0.36949(11) 0.59404(6) 0.0481(3) Uani 1 1 d . . . . .
C48 C 0.26374(14) 0.27333(13) 0.56171(6) 0.0437(3) Uani 1 1 d . . . . .
N49 N 0.23014(11) 0.19062(10) 0.58132(5) 0.0404(3) Uani 1 1 d . . . . .
C50 C 0.26303(12) 0.20340(11) 0.64097(6) 0.0340(3) Uani 1 1 d . . . . .
C51 C 0.32919(12) 0.29898(11) 0.67877(6) 0.0339(3) Uani 1 1 d . . . . .
C52 C 0.35507(13) 0.38215(12) 0.65309(7) 0.0414(3) Uani 1 1 d . . . . .
O53 O 0.23795(12) 0.26322(10) 0.50168(5) 0.0573(3) Uani 1 1 d . . . . .
C54 C 0.1790(2) 0.16092(17) 0.46416(7) 0.0646(5) Uani 1 1 d . . . . .
H54A H 0.165524 0.161898 0.421524 0.097 Uiso 1 1 calc R U . . .
H54B H 0.101431 0.133605 0.479647 0.097 Uiso 1 1 calc R U . . .
H54C H 0.229821 0.117265 0.465652 0.097 Uiso 1 1 calc R U . . .
C55 C 0.41907(17) 0.48929(13) 0.69097(9) 0.0588(4) Uani 1 1 d . . . . .
H55A H 0.436876 0.535090 0.664258 0.088 Uiso 1 1 calc R U . . .
H55B H 0.494552 0.490901 0.711190 0.088 Uiso 1 1 calc R U . . .
H55C H 0.367737 0.512113 0.722278 0.088 Uiso 1 1 calc R U . . .
C56 C 0.38205(11) 0.31815(10) 0.74356(6) 0.0316(3) Uani 1 1 d . . . . .
O57 O 0.48644(8) 0.31836(8) 0.75226(4) 0.0378(2) Uani 1 1 d . . . . .
N58 N 0.31078(10) 0.34144(8) 0.78823(5) 0.0325(2) Uani 1 1 d . . . . .
H58 H 0.243025 0.349348 0.776249 0.039 Uiso 1 1 calc R U . . .
C59 C 0.33150(12) 0.35478(10) 0.85212(6) 0.0325(3) Uani 1 1 d . . . . .
C60 C 0.24218(13) 0.37638(11) 0.88892(7) 0.0408(3) Uani 1 1 d . . . . .
H60 H 0.171149 0.381502 0.870909 0.049 Uiso 1 1 calc R U . . .
C61 C 0.25663(15) 0.39043(13) 0.95176(7) 0.0502(4) Uani 1 1 d . . . . .
H61 H 0.195820 0.406265 0.976761 0.060 Uiso 1 1 calc R U . . .
C62 C 0.35828(17) 0.38171(14) 0.97853(7) 0.0550(4) Uani 1 1 d . . . . .
H62 H 0.367669 0.391065 1.021681 0.066 Uiso 1 1 calc R U . . .
C63 C 0.44579(16) 0.35928(15) 0.94188(7) 0.0544(4) Uani 1 1 d . . . . .
H63 H 0.515799 0.352853 0.960105 0.065 Uiso 1 1 calc R U . . .
C64 C 0.43410(14) 0.34586(12) 0.87896(6) 0.0432(3) Uani 1 1 d . . . . .
H64 H 0.495658 0.330687 0.854318 0.052 Uiso 1 1 calc R U . . .
C65 C 0.22090(12) 0.10874(11) 0.66186(6) 0.0339(3) Uani 1 1 d . . . . .
N66 N 0.26171(9) 0.11593(8) 0.71896(4) 0.0289(2) Uani 1 1 d . . . . .
C67 C 0.22362(11) 0.03356(10) 0.74020(5) 0.0293(3) Uani 1 1 d . . . . .
C68 C 0.14271(14) -0.05807(11) 0.70568(7) 0.0419(3) Uani 1 1 d . . . . .
H68 H 0.115403 -0.114783 0.722338 0.050 Uiso 1 1 calc R U . . .
C69 C 0.10262(17) -0.06524(13) 0.64657(7) 0.0554(4) Uani 1 1 d . . . . .
H69 H 0.048472 -0.127682 0.621667 0.066 Uiso 1 1 calc R U . . .
C70 C 0.14170(16) 0.01880(12) 0.62395(7) 0.0509(4) Uani 1 1 d . . . . .
H70 H 0.115131 0.015361 0.583393 0.061 Uiso 1 1 calc R U . . .
C71 C 0.27103(11) 0.04746(9) 0.80490(5) 0.0283(3) Uani 1 1 d . . . . .
C72 C 0.38899(11) 0.04593(9) 0.81624(6) 0.0294(3) Uani 1 1 d . . . . .
C73 C 0.43327(11) 0.06734(10) 0.87778(6) 0.0310(3) Uani 1 1 d . . . . .
C74 C 0.36141(12) 0.08397(10) 0.92563(6) 0.0336(3) Uani 1 1 d . . . . .
H74 H 0.393449 0.099874 0.967093 0.040 Uiso 1 1 calc R U . . .
C75 C 0.24198(12) 0.07721(10) 0.91252(6) 0.0325(3) Uani 1 1 d . . . . .
C76 C 0.19496(11) 0.06044(9) 0.85220(6) 0.0295(3) Uani 1 1 d . . . . .
O77 O 0.55089(8) 0.07015(8) 0.88669(4) 0.0386(2) Uani 1 1 d . . . . .
C78 C 0.60405(13) 0.10100(13) 0.94856(7) 0.0448(3) Uani 1 1 d . . . . .
H78A H 0.688876 0.103101 0.948319 0.067 Uiso 1 1 calc R U . . .
H78B H 0.561001 0.051728 0.970272 0.067 Uiso 1 1 calc R U . . .
H78C H 0.598771 0.169359 0.969594 0.067 Uiso 1 1 calc R U . . .
O79 O 0.16491(9) 0.08950(9) 0.95735(4) 0.0425(2) Uani 1 1 d . . . . .
C80 C 0.19301(17) 0.07617(17) 1.01467(7) 0.0580(5) Uani 1 1 d . . . . .
H80A H 0.214398 0.012507 1.008040 0.087 Uiso 1 1 calc R U . . .
H80B H 0.122935 0.072243 1.038739 0.087 Uiso 1 1 calc R U . . .
H80C H 0.261269 0.134475 1.037137 0.087 Uiso 1 1 calc R U . . .
C81 C 0.46283(11) 0.01398(10) 0.76523(6) 0.0321(3) Uani 1 1 d . . . . .
C82 C 0.48576(13) -0.07955(11) 0.75640(7) 0.0403(3) Uani 1 1 d . . . . .
H82 H 0.456402 -0.120479 0.783452 0.048 Uiso 1 1 calc R U . . .
C83 C 0.55062(14) -0.11360(13) 0.70884(8) 0.0502(4) Uani 1 1 d . . . . .
H83 H 0.565244 -0.177724 0.703268 0.060 Uiso 1 1 calc R U . . .
C84 C 0.59411(15) -0.05475(14) 0.66948(7) 0.0540(4) Uani 1 1 d . . . . .
H84 H 0.638452 -0.078266 0.636669 0.065 Uiso 1 1 calc R U . . .
C85 C 0.57307(14) 0.03829(14) 0.67788(7) 0.0494(4) Uani 1 1 d . . . . .
H85 H 0.603440 0.078969 0.650825 0.059 Uiso 1 1 calc R U . . .
C86 C 0.50790(12) 0.07331(12) 0.72552(6) 0.0383(3) Uani 1 1 d . . . . .
H86 H 0.494083 0.137727 0.730986 0.046 Uiso 1 1 calc R U . . .
C87 C 0.06676(11) 0.05458(10) 0.83935(5) 0.0303(3) Uani 1 1 d . . . . .
C88 C -0.02702(12) -0.02177(11) 0.85269(6) 0.0368(3) Uani 1 1 d . . . . .
H88 H -0.009144 -0.069924 0.870580 0.044 Uiso 1 1 calc R U . . .
C89 C -0.14633(13) -0.02823(12) 0.84012(6) 0.0440(3) Uani 1 1 d . . . . .
H89 H -0.209341 -0.080748 0.849418 0.053 Uiso 1 1 calc R U . . .
C90 C -0.17409(13) 0.04130(13) 0.81414(6) 0.0446(4) Uani 1 1 d . . . . .
H90 H -0.255754 0.036901 0.805630 0.054 Uiso 1 1 calc R U . . .
C91 C -0.08170(14) 0.11714(12) 0.80072(6) 0.0418(3) Uani 1 1 d . . . . .
H91 H -0.100096 0.164992 0.782744 0.050 Uiso 1 1 calc R U . . .
C92 C 0.03775(12) 0.12416(10) 0.81323(6) 0.0348(3) Uani 1 1 d . . . . .
H92 H 0.100347 0.176937 0.803883 0.042 Uiso 1 1 calc R U . . .
O93 O 0.66218(10) 0.29225(10) 0.67009(5) 0.0508(3) Uani 1 1 d D . . . .
H93G H 0.6002(17) 0.2989(17) 0.6918(9) 0.076 Uiso 1 1 d D U . . .
H93H H 0.638(2) 0.2685(17) 0.6312(7) 0.076 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 115.95(12) . . ?
N1 C2 O7 113.28(12) . . ?
N3 C2 N1 127.78(13) . . ?
N3 C2 O7 118.94(13) . . ?
C2 N3 C4 115.88(12) . . ?
N3 C4 C5 121.92(12) . . ?
N3 C4 C19 114.80(12) . . ?
C5 C4 C19 123.29(11) . . ?
C4 C5 C6 116.60(12) . . ?
C4 C5 C10 122.57(12) . . ?
C6 C5 C10 120.72(12) . . ?
N1 C6 C5 121.75(13) . . ?
N1 C6 C9 116.02(13) . . ?
C5 C6 C9 122.23(13) . . ?
C2 O7 C8 117.09(12) . . ?
O7 C8 H8A 109.5 . . ?
O7 C8 H8B 109.5 . . ?
O7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O11 C10 C5 121.52(12) . . ?
O11 C10 N12 124.14(12) . . ?
N12 C10 C5 114.28(11) . . ?
C10 N12 H12 117.3 . . ?
C10 N12 C13 125.40(11) . . ?
C13 N12 H12 117.3 . . ?
C14 C13 N12 121.33(12) . . ?
C18 C13 N12 118.64(12) . . ?
C18 C13 C14 119.99(12) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.48(14) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.71(15) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.43(14) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.52(14) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.84(14) . . ?
C17 C18 H18 120.1 . . ?
N20 C19 C4 116.23(12) . . ?
N20 C19 C24 123.19(12) . . ?
C24 C19 C4 120.56(12) . . ?
C19 N20 C21 118.19(11) . . ?
N20 C21 C22 122.18(12) . . ?
N20 C21 C25 114.97(11) . . ?
C22 C21 C25 122.80(12) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.94(13) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.21(13) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 H24 120.9 . . ?
C23 C24 C19 118.25(13) . . ?
C23 C24 H24 120.9 . . ?
C26 C25 C21 120.97(11) . . ?
C26 C25 C30 121.27(12) . . ?
C30 C25 C21 117.72(11) . . ?
C25 C26 C35 124.41(15) . . ?
C25 C26 C35A 118.8(2) . . ?
C27 C26 C25 118.76(12) . . ?
C27 C26 C35 116.69(15) . . ?
C27 C26 C35A 122.5(2) . . ?
C28 C27 C26 120.48(12) . . ?
O31 C27 C26 116.05(12) . . ?
O31 C27 C28 123.44(12) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.61(12) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 122.11(12) . . ?
O33 C29 C28 117.32(12) . . ?
O33 C29 C30 120.56(12) . . ?
C25 C30 C41 122.83(12) . . ?
C29 C30 C25 117.55(12) . . ?
C29 C30 C41 119.31(12) . . ?
C27 O31 C32 117.39(11) . . ?
O31 C32 H32A 109.5 . . ?
O31 C32 H32B 109.5 . . ?
O31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 O33 C34 112.50(11) . . ?
O33 C34 H34A 109.5 . . ?
O33 C34 H34B 109.5 . . ?
O33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C26 120.13(19) . . ?
C40 C35 C36 120.0 . . ?
C36 C35 C26 119.86(19) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C40A C35A C26 118.9(3) . . ?
C40A C35A C36A 120.0 . . ?
C36A C35A C26 121.1(3) . . ?
C35A C40A H40A 120.0 . . ?
C35A C40A C39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C42 C41 C30 118.14(13) . . ?
C46 C41 C30 123.64(13) . . ?
C46 C41 C42 118.18(13) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.99(16) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.40(17) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.29(16) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.60(18) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 120.52(16) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
C94A C93A H93D 109.5 . . ?
C94A C93A H93E 109.5 . . ?
C94A C93A H93F 109.5 . . ?
C93 C94 O96 96.6(9) . . ?
O95 C94 C93 141.7(11) . . ?
O95 C94 O96 121.6(5) . . ?
C93A C94A O96A 119.9(12) . . ?
O95A C94A C93A 137.9(11) . . ?
O95A C94A O96A 98.5(10) . . ?
C97 O96 C94 105.5(6) . . ?
C94A O96A C97A 101.2(10) . . ?
O96 C97 H97A 109.7 . . ?
O96 C97 H97B 109.7 . . ?
O96 C97 C98 109.8(7) . . ?
H97A C97 H97B 108.2 . . ?
C98 C97 H97A 109.7 . . ?
C98 C97 H97B 109.7 . . ?
O96A C97A H97C 112.5 . . ?
O96A C97A H97D 112.5 . . ?
H97C C97A H97D 110.0 . . ?
C98A C97A O96A 96.4(17) . . ?
C98A C97A H97C 112.5 . . ?
C98A C97A H97D 112.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97A C98A H98D 109.5 . . ?
C97A C98A H98E 109.5 . . ?
C97A C98A H98F 109.5 . . ?
H98D C98A H98E 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C48 N47 C52 115.47(12) . . ?
N47 C48 O53 113.49(13) . . ?
N49 C48 N47 128.16(13) . . ?
N49 C48 O53 118.35(15) . . ?
C48 N49 C50 116.33(13) . . ?
N49 C50 C51 121.01(12) . . ?
N49 C50 C65 114.80(12) . . ?
C51 C50 C65 124.18(11) . . ?
C50 C51 C52 117.20(12) . . ?
C50 C51 C56 124.60(12) . . ?
C52 C51 C56 118.07(12) . . ?
N47 C52 C51 121.69(14) . . ?
N47 C52 C55 116.88(13) . . ?
C51 C52 C55 121.42(13) . . ?
C48 O53 C54 115.97(13) . . ?
O53 C54 H54A 109.5 . . ?
O53 C54 H54B 109.5 . . ?
O53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O57 C56 C51 119.46(11) . . ?
O57 C56 N58 125.11(12) . . ?
N58 C56 C51 115.24(11) . . ?
C56 N58 H58 116.0 . . ?
C56 N58 C59 127.94(11) . . ?
C59 N58 H58 116.0 . . ?
C60 C59 N58 117.00(12) . . ?
C60 C59 C64 119.38(13) . . ?
C64 C59 N58 123.62(12) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.03(14) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.75(15) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 119.03(14) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 119.3 . . ?
C62 C63 C64 121.38(16) . . ?
C64 C63 H63 119.3 . . ?
C59 C64 H64 120.3 . . ?
C63 C64 C59 119.43(14) . . ?
C63 C64 H64 120.3 . . ?
N66 C65 C50 116.49(11) . . ?
N66 C65 C70 122.42(13) . . ?
C70 C65 C50 121.07(12) . . ?
C67 N66 C65 118.49(11) . . ?
N66 C67 C68 122.44(11) . . ?
N66 C67 C71 115.75(11) . . ?
C68 C67 C71 121.78(11) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 C67 118.63(13) . . ?
C69 C68 H68 120.7 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.54(14) . . ?
C70 C69 H69 120.2 . . ?
C65 C70 H70 120.8 . . ?
C69 C70 C65 118.45(13) . . ?
C69 C70 H70 120.8 . . ?
C72 C71 C67 119.41(11) . . ?
C76 C71 C67 118.62(11) . . ?
C76 C71 C72 121.97(11) . . ?
C71 C72 C81 122.13(11) . . ?
C73 C72 C71 117.67(11) . . ?
C73 C72 C81 119.99(11) . . ?
C74 C73 C72 121.41(12) . . ?
O77 C73 C72 115.49(11) . . ?
O77 C73 C74 123.10(11) . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.49(11) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 C76 121.28(12) . . ?
O79 C75 C74 122.57(11) . . ?
O79 C75 C76 116.12(11) . . ?
C71 C76 C87 121.79(11) . . ?
C75 C76 C71 117.90(11) . . ?
C75 C76 C87 120.30(11) . . ?
C73 O77 C78 117.85(11) . . ?
O77 C78 H78A 109.5 . . ?
O77 C78 H78B 109.5 . . ?
O77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 O79 C80 118.37(11) . . ?
O79 C80 H80A 109.5 . . ?
O79 C80 H80B 109.5 . . ?
O79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C72 118.80(12) . . ?
C86 C81 C72 122.57(12) . . ?
C86 C81 C82 118.63(13) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 C81 120.87(14) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.11(15) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 120.1 . . ?
C85 C84 C83 119.73(14) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 H85 119.7 . . ?
C84 C85 C86 120.68(15) . . ?
C86 C85 H85 119.7 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 119.97(14) . . ?
C85 C86 H86 120.0 . . ?
C88 C87 C76 120.53(12) . . ?
C92 C87 C76 121.12(12) . . ?
C92 C87 C88 118.34(12) . . ?
C87 C88 H88 119.6 . . ?
C89 C88 C87 120.70(13) . . ?
C89 C88 H88 119.6 . . ?
C88 C89 H89 119.8 . . ?
C90 C89 C88 120.46(14) . . ?
C90 C89 H89 119.8 . . ?
C89 C90 H90 120.4 . . ?
C91 C90 C89 119.21(13) . . ?
C91 C90 H90 120.4 . . ?
C90 C91 H91 119.7 . . ?
C90 C91 C92 120.66(14) . . ?
C92 C91 H91 119.7 . . ?
C87 C92 H92 119.7 . . ?
C91 C92 C87 120.63(13) . . ?
C91 C92 H92 119.7 . . ?
H93G O93 H93H 110.1(19) . . ?
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
N1 C2 1.333(2) . ?
N1 C6 1.3356(19) . ?
C2 N3 1.3239(19) . ?
C2 O7 1.3417(17) . ?
N3 C4 1.3453(17) . ?
C4 C5 1.390(2) . ?
C4 C19 1.4907(19) . ?
C5 C6 1.4046(19) . ?
C5 C10 1.5077(18) . ?
C6 C9 1.499(2) . ?
O7 C8 1.432(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O11 1.2269(16) . ?
C10 N12 1.3472(17) . ?
N12 H12 0.8800 . ?
N12 C13 1.4198(16) . ?
C13 C14 1.3882(19) . ?
C13 C18 1.385(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 H18 0.9500 . ?
C19 N20 1.3373(17) . ?
C19 C24 1.387(2) . ?
N20 C21 1.3403(17) . ?
C21 C22 1.389(2) . ?
C21 C25 1.4968(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.4034(18) . ?
C25 C30 1.4090(18) . ?
C26 C27 1.4019(18) . ?
C26 C35 1.525(3) . ?
C26 C35A 1.479(4) . ?
C27 C28 1.3859(19) . ?
C27 O31 1.3656(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.3857(19) . ?
C29 C30 1.3899(19) . ?
C29 O33 1.3814(16) . ?
C30 C41 1.5015(18) . ?
O31 C32 1.4268(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O33 C34 1.437(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C35A C40A 1.3900 . ?
C35A C36A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C38A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C41 C42 1.387(2) . ?
C41 C46 1.383(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.366(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(2) . ?
C46 H46 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C94 1.336(10) . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C93A C94A 1.364(11) . ?
C94 O95 1.186(6) . ?
C94 O96 1.536(10) . ?
C94A O95A 1.195(8) . ?
C94A O96A 1.462(16) . ?
O96 C97 1.423(8) . ?
O96A C97A 1.524(17) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.514(12) . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C97A C98A 1.46(2) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
N47 C48 1.333(2) . ?
N47 C52 1.3368(19) . ?
C48 N49 1.317(2) . ?
C48 O53 1.3485(17) . ?
N49 C50 1.3494(17) . ?
C50 C51 1.388(2) . ?
C50 C65 1.4900(19) . ?
C51 C52 1.406(2) . ?
C51 C56 1.5090(18) . ?
C52 C55 1.495(2) . ?
O53 C54 1.432(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O57 1.2298(16) . ?
C56 N58 1.3461(17) . ?
N58 H58 0.8800 . ?
N58 C59 1.4154(17) . ?
C59 C60 1.3896(19) . ?
C59 C64 1.390(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.374(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(2) . ?
C64 H64 0.9500 . ?
C65 N66 1.3403(16) . ?
C65 C70 1.390(2) . ?
N66 C67 1.3376(17) . ?
C67 C68 1.3858(19) . ?
C67 C71 1.5020(16) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.378(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.4037(18) . ?
C71 C76 1.4018(17) . ?
C72 C73 1.4028(17) . ?
C72 C81 1.4962(18) . ?
C73 C74 1.3848(19) . ?
C73 O77 1.3711(16) . ?
C74 H74 0.9500 . ?
C74 C75 1.3909(19) . ?
C75 C76 1.3992(18) . ?
C75 O79 1.3684(16) . ?
C76 C87 1.4935(17) . ?
O77 C78 1.4270(16) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O79 C80 1.4082(17) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.393(2) . ?
C81 C86 1.3920(19) . ?
C82 H82 0.9500 . ?
C82 C83 1.381(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.377(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.377(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.389(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.3933(19) . ?
C87 C92 1.3928(19) . ?
C88 H88 0.9500 . ?
C88 C89 1.388(2) . ?
C89 H89 0.9500 . ?
C89 C90 1.384(2) . ?
C90 H90 0.9500 . ?
C90 C91 1.381(2) . ?
C91 H91 0.9500 . ?
C91 C92 1.388(2) . ?
C92 H92 0.9500 . ?
O93 H93G 0.889(16) . ?
O93 H93H 0.864(15) . ?
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
N1 C2 N3 C4 -2.7(2) . . . . ?
N1 C2 O7 C8 -177.74(14) . . . . ?
C2 N1 C6 C5 0.5(2) . . . . ?
C2 N1 C6 C9 -178.50(14) . . . . ?
C2 N3 C4 C5 -0.34(19) . . . . ?
C2 N3 C4 C19 -179.82(12) . . . . ?
N3 C2 O7 C8 2.0(2) . . . . ?
N3 C4 C5 C6 3.01(19) . . . . ?
N3 C4 C5 C10 179.29(12) . . . . ?
N3 C4 C19 N20 149.93(12) . . . . ?
N3 C4 C19 C24 -28.27(18) . . . . ?
C4 C5 C6 N1 -3.1(2) . . . . ?
C4 C5 C6 C9 175.87(14) . . . . ?
C4 C5 C10 O11 -73.74(18) . . . . ?
C4 C5 C10 N12 108.90(14) . . . . ?
C4 C19 N20 C21 -176.97(11) . . . . ?
C4 C19 C24 C23 178.58(13) . . . . ?
C5 C4 C19 N20 -29.54(18) . . . . ?
C5 C4 C19 C24 152.26(14) . . . . ?
C5 C10 N12 C13 -175.64(12) . . . . ?
C6 N1 C2 N3 2.6(2) . . . . ?
C6 N1 C2 O7 -177.66(13) . . . . ?
C6 C5 C10 O11 102.38(16) . . . . ?
C6 C5 C10 N12 -74.97(16) . . . . ?
O7 C2 N3 C4 177.57(12) . . . . ?
C10 C5 C6 N1 -179.47(13) . . . . ?
C10 C5 C6 C9 -0.5(2) . . . . ?
C10 N12 C13 C14 38.17(19) . . . . ?
C10 N12 C13 C18 -144.07(13) . . . . ?
O11 C10 N12 C13 7.1(2) . . . . ?
N12 C13 C14 C15 179.30(13) . . . . ?
N12 C13 C18 C17 -179.35(12) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C13 C18 C17 -1.6(2) . . . . ?
C14 C15 C16 C17 -0.9(2) . . . . ?
C15 C16 C17 C18 0.9(2) . . . . ?
C16 C17 C18 C13 0.3(2) . . . . ?
C18 C13 C14 C15 1.6(2) . . . . ?
C19 C4 C5 C6 -177.55(12) . . . . ?
C19 C4 C5 C10 -1.3(2) . . . . ?
C19 N20 C21 C22 -2.12(19) . . . . ?
C19 N20 C21 C25 175.31(11) . . . . ?
N20 C19 C24 C23 0.5(2) . . . . ?
N20 C21 C22 C23 1.4(2) . . . . ?
N20 C21 C25 C26 117.68(13) . . . . ?
N20 C21 C25 C30 -60.17(16) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
C21 C25 C26 C27 -177.16(12) . . . . ?
C21 C25 C26 C35 -1.6(2) . . . . ?
C21 C25 C26 C35A 1.4(3) . . . . ?
C21 C25 C30 C29 173.55(12) . . . . ?
C21 C25 C30 C41 -12.80(19) . . . . ?
C22 C21 C25 C26 -64.92(18) . . . . ?
C22 C21 C25 C30 117.24(15) . . . . ?
C22 C23 C24 C19 -1.3(2) . . . . ?
C24 C19 N20 C21 1.2(2) . . . . ?
C25 C21 C22 C23 -175.87(13) . . . . ?
C25 C26 C27 C28 2.9(2) . . . . ?
C25 C26 C27 O31 -179.19(12) . . . . ?
C25 C26 C35 C40 -92.7(2) . . . . ?
C25 C26 C35 C36 86.6(2) . . . . ?
C25 C26 C35A C40A -66.0(4) . . . . ?
C25 C26 C35A C36A 114.4(4) . . . . ?
C25 C30 C41 C42 -94.20(16) . . . . ?
C25 C30 C41 C46 88.12(18) . . . . ?
C26 C25 C30 C29 -4.28(19) . . . . ?
C26 C25 C30 C41 169.37(12) . . . . ?
C26 C27 C28 C29 -2.5(2) . . . . ?
C26 C27 O31 C32 -178.65(13) . . . . ?
C26 C35 C40 C39 179.3(2) . . . . ?
C26 C35 C36 C37 -179.3(2) . . . . ?
C26 C35A C40A C39A -179.6(4) . . . . ?
C26 C35A C36A C37A 179.6(4) . . . . ?
C27 C26 C35 C40 82.9(3) . . . . ?
C27 C26 C35 C36 -97.8(2) . . . . ?
C27 C26 C35A C40A 112.5(4) . . . . ?
C27 C26 C35A C36A -67.1(5) . . . . ?
C27 C28 C29 C30 -1.4(2) . . . . ?
C27 C28 C29 O33 179.64(12) . . . . ?
C28 C27 O31 C32 -0.8(2) . . . . ?
C28 C29 C30 C25 4.7(2) . . . . ?
C28 C29 C30 C41 -169.19(13) . . . . ?
C28 C29 O33 C34 -102.25(15) . . . . ?
C29 C30 C41 C42 79.34(18) . . . . ?
C29 C30 C41 C46 -98.34(17) . . . . ?
C30 C25 C26 C27 0.61(19) . . . . ?
C30 C25 C26 C35 176.14(17) . . . . ?
C30 C25 C26 C35A 179.2(2) . . . . ?
C30 C29 O33 C34 78.74(17) . . . . ?
C30 C41 C42 C43 -176.35(15) . . . . ?
C30 C41 C46 C45 176.73(15) . . . . ?
O31 C27 C28 C29 179.68(13) . . . . ?
O33 C29 C30 C25 -176.34(12) . . . . ?
O33 C29 C30 C41 9.8(2) . . . . ?
C35 C26 C27 C28 -173.01(16) . . . . ?
C35 C26 C27 O31 4.9(2) . . . . ?
C35 C40 C39 C38 0.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C35A C26 C27 C28 -175.6(2) . . . . ?
C35A C26 C27 O31 2.3(3) . . . . ?
C35A C40A C39A C38A 0.0 . . . . ?
C40A C35A C36A C37A 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C39A C38A C37A C36A 0.0 . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C36A C35A C40A C39A 0.0 . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C42 C41 C46 C45 -0.9(2) . . . . ?
C42 C43 C44 C45 -0.5(3) . . . . ?
C43 C44 C45 C46 1.0(3) . . . . ?
C44 C45 C46 C41 -0.3(3) . . . . ?
C46 C41 C42 C43 1.5(2) . . . . ?
C93 C94 O96 C97 -178.6(6) . . . . ?
C93A C94A O96A C97A -98(2) . . . . ?
C94 O96 C97 C98 167.4(6) . . . . ?
C94A O96A C97A C98A -152.2(14) . . . . ?
O95 C94 O96 C97 3.9(7) . . . . ?
O95A C94A O96A C97A 64.2(16) . . . . ?
N47 C48 N49 C50 -3.1(2) . . . . ?
N47 C48 O53 C54 177.86(14) . . . . ?
C48 N47 C52 C51 -0.1(2) . . . . ?
C48 N47 C52 C55 -179.09(14) . . . . ?
C48 N49 C50 C51 -0.33(19) . . . . ?
C48 N49 C50 C65 178.59(12) . . . . ?
N49 C48 O53 C54 -2.1(2) . . . . ?
N49 C50 C51 C52 3.01(19) . . . . ?
N49 C50 C51 C56 -172.58(12) . . . . ?
N49 C50 C65 N66 173.59(11) . . . . ?
N49 C50 C65 C70 -7.5(2) . . . . ?
C50 C51 C52 N47 -2.8(2) . . . . ?
C50 C51 C52 C55 176.16(14) . . . . ?
C50 C51 C56 O57 93.27(16) . . . . ?
C50 C51 C56 N58 -91.44(16) . . . . ?
C50 C65 N66 C67 178.24(11) . . . . ?
C50 C65 C70 C69 -177.79(15) . . . . ?
C51 C50 C65 N66 -7.53(19) . . . . ?
C51 C50 C65 C70 171.36(14) . . . . ?
C51 C56 N58 C59 174.31(12) . . . . ?
C52 N47 C48 N49 3.3(2) . . . . ?
C52 N47 C48 O53 -176.63(13) . . . . ?
C52 C51 C56 O57 -82.29(16) . . . . ?
C52 C51 C56 N58 93.00(15) . . . . ?
O53 C48 N49 C50 176.81(13) . . . . ?
C56 C51 C52 N47 173.08(13) . . . . ?
C56 C51 C52 C55 -8.0(2) . . . . ?
C56 N58 C59 C60 -178.51(13) . . . . ?
C56 N58 C59 C64 0.5(2) . . . . ?
O57 C56 N58 C59 -10.7(2) . . . . ?
N58 C59 C60 C61 -179.93(13) . . . . ?
N58 C59 C64 C63 -179.36(14) . . . . ?
C59 C60 C61 C62 -1.0(2) . . . . ?
C60 C59 C64 C63 -0.4(2) . . . . ?
C60 C61 C62 C63 0.3(3) . . . . ?
C61 C62 C63 C64 0.3(3) . . . . ?
C62 C63 C64 C59 -0.3(3) . . . . ?
C64 C59 C60 C61 1.0(2) . . . . ?
C65 C50 C51 C52 -175.80(12) . . . . ?
C65 C50 C51 C56 8.6(2) . . . . ?
C65 N66 C67 C68 -0.81(19) . . . . ?
C65 N66 C67 C71 -178.91(11) . . . . ?
N66 C65 C70 C69 1.0(3) . . . . ?
N66 C67 C68 C69 1.8(2) . . . . ?
N66 C67 C71 C72 -77.65(15) . . . . ?
N66 C67 C71 C76 103.08(13) . . . . ?
C67 C68 C69 C70 -1.3(3) . . . . ?
C67 C71 C72 C73 175.01(11) . . . . ?
C67 C71 C72 C81 -10.22(18) . . . . ?
C67 C71 C76 C75 -177.60(11) . . . . ?
C67 C71 C76 C87 3.68(18) . . . . ?
C68 C67 C71 C72 104.23(15) . . . . ?
C68 C67 C71 C76 -75.05(17) . . . . ?
C68 C69 C70 C65 0.0(3) . . . . ?
C70 C65 N66 C67 -0.6(2) . . . . ?
C71 C67 C68 C69 179.79(14) . . . . ?
C71 C72 C73 C74 3.43(18) . . . . ?
C71 C72 C73 O77 -176.77(11) . . . . ?
C71 C72 C81 C82 -108.92(14) . . . . ?
C71 C72 C81 C86 69.96(17) . . . . ?
C71 C76 C87 C88 116.94(14) . . . . ?
C71 C76 C87 C92 -62.36(17) . . . . ?
C72 C71 C76 C75 3.15(18) . . . . ?
C72 C71 C76 C87 -175.57(11) . . . . ?
C72 C73 C74 C75 1.39(19) . . . . ?
C72 C73 O77 C78 174.26(12) . . . . ?
C72 C81 C82 C83 178.17(13) . . . . ?
C72 C81 C86 C85 -178.19(13) . . . . ?
C73 C72 C81 C82 65.74(16) . . . . ?
C73 C72 C81 C86 -115.38(14) . . . . ?
C73 C74 C75 C76 -4.2(2) . . . . ?
C73 C74 C75 O79 177.87(12) . . . . ?
C74 C73 O77 C78 -5.94(19) . . . . ?
C74 C75 C76 C71 1.91(19) . . . . ?
C74 C75 C76 C87 -179.35(12) . . . . ?
C74 C75 O79 C80 -20.5(2) . . . . ?
C75 C76 C87 C88 -61.75(17) . . . . ?
C75 C76 C87 C92 118.95(14) . . . . ?
C76 C71 C72 C73 -5.75(18) . . . . ?
C76 C71 C72 C81 169.03(12) . . . . ?
C76 C75 O79 C80 161.45(14) . . . . ?
C76 C87 C88 C89 -179.21(12) . . . . ?
C76 C87 C92 C91 179.12(12) . . . . ?
O77 C73 C74 C75 -178.40(12) . . . . ?
O79 C75 C76 C71 -179.99(11) . . . . ?
O79 C75 C76 C87 -1.25(18) . . . . ?
C81 C72 C73 C74 -171.47(12) . . . . ?
C81 C72 C73 O77 8.34(17) . . . . ?
C81 C82 C83 C84 0.3(2) . . . . ?
C82 C81 C86 C85 0.7(2) . . . . ?
C82 C83 C84 C85 0.2(2) . . . . ?
C83 C84 C85 C86 -0.3(3) . . . . ?
C84 C85 C86 C81 -0.2(2) . . . . ?
C86 C81 C82 C83 -0.8(2) . . . . ?
C87 C88 C89 C90 -0.1(2) . . . . ?
C88 C87 C92 C91 -0.19(19) . . . . ?
C88 C89 C90 C91 0.1(2) . . . . ?
C89 C90 C91 C92 -0.2(2) . . . . ?
C90 C91 C92 C87 0.2(2) . . . . ?
C92 C87 C88 C89 0.10(19) . . . . ?
