#------------------------------------------------------------------------------
#$Date: 2024-06-28 12:32:51 +0300 (Fri, 28 Jun 2024) $
#$Revision: 292638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244034.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_7244034
loop_
_publ_author_name
'Giri, Rajat Subhra'
'Mandal, Bhubaneswar'
_publ_section_title
;
 Supramolecular helical self-assembly of small peptides
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              10
_journal_page_last               32
_journal_paper_doi               10.1039/D1CE01349A
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C26 H21 N3 O2, 2(C2 H3 N)'
_chemical_formula_sum            'C30 H25 N5 O2'
_chemical_formula_weight         487.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                75.824(3)
_cell_angle_beta                 85.556(3)
_cell_angle_gamma                89.480(3)
_cell_formula_units_Z            4
_cell_length_a                   11.5136(5)
_cell_length_b                   14.4562(5)
_cell_length_c                   16.3680(6)
_cell_measurement_reflns_used    13077
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.4570
_cell_measurement_theta_min      3.8170
_cell_volume                     2633.30(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   0.00   0.50    1.12    --  -46.95  77.00 -90.00   52
  2  ω    -19.00  12.00   0.50    1.12    --  -46.95  19.00-120.00   62
  3  ω     -9.00  25.00   0.50    1.12    --  -46.95  37.00-180.00   68
  4  ω    -21.00  29.00   0.50    1.12    --  -46.95  19.00 -30.00  100
  5  ω     38.00  66.00   0.50    1.12    --   46.95-111.00  92.00   56
  6  ω     83.00 109.00   0.50    4.49    --  104.75-111.00  92.00   52
  7  ω     77.00 116.00   0.50    4.49    --  104.75-125.00  60.00   78
  8  ω     42.00 109.00   0.50    4.49    --  104.75 -94.00  90.00  134
  9  ω     41.00  70.00   0.50    4.49    --  104.75 -61.00 -30.00   58
 10  ω     36.00  72.00   0.50    4.49    --  104.75 -61.00 -90.00   72
 11  ω     32.00  71.00   0.50    4.49    --  104.75 -61.00 -60.00   78
 12  ω     32.00  57.00   0.50    4.49    --  104.75 -61.00-120.00   50
 13  ω     32.00 114.00   0.50    4.49    --  104.75-125.00-120.00  164
 14  ω     32.00  60.00   0.50    4.49    --  104.75-125.00  60.00   56
 15  ω     -7.00  40.00   0.50    1.12    --   46.95 -37.00  60.00   94
 16  ω    -26.00  44.00   0.50    1.12    --   46.95 -37.00   0.00  140
 17  ω     90.00 146.00   0.50    4.49    --  104.75  77.00 150.00  112
 18  ω    149.00 175.00   0.50    4.49    --  104.75  77.00 150.00   52
 19  ω    135.00 161.00   0.50    4.49    --  104.75 125.00 150.00   52
 20  ω     77.00 111.00   0.50    4.49    --  104.75 125.00 150.00   68
 21  ω     76.00 174.00   0.50    4.49    --  104.75 125.00  30.00  196
 22  ω     96.00 149.00   0.50    4.49    --  104.75 125.00-120.00  106
 23  ω    109.00 168.00   0.50    4.49    --  104.75 111.00-173.00  118
 24  ω    -55.00 -30.00   0.50    4.49    -- -102.00 125.00 -60.00   50
 25  ω    -86.00   0.00   0.50    1.12    --  -46.95 111.00-173.00  172
 26  ω    -69.00 -40.00   0.50    1.12    --  -46.95  77.00 -90.00   58
 27  ω    -63.00 -33.00   0.50    4.49    -- -102.00  61.00 -30.00   60
 28  ω   -100.00 -29.00   0.50    4.49    -- -102.00  77.00  60.00  142
 29  ω    -67.00 -29.00   0.50    4.49    -- -102.00  61.00 120.00   76
 30  ω    -67.00 -34.00   0.50    4.49    -- -102.00  61.00 150.00   66
 31  ω   -116.00 -89.00   0.50    4.49    -- -102.00 -30.00 150.00   54
 32  ω   -147.00 -79.00   0.50    4.49    -- -102.00-111.00  92.00  136
 33  ω   -115.00 -71.00   0.50    1.12    --  -46.95-125.00 120.00   88
 34  ω   -152.00-107.00   0.50    4.49    -- -102.00 -30.00 -60.00   90
 35  ω   -115.00 -86.00   0.50    1.12    --  -46.95-125.00-120.00   58
 36  ω   -115.00 -71.00   0.50    1.12    --  -46.95-125.00 -90.00   88
 37  ω   -172.00-106.00   0.50    4.49    -- -102.00 -30.00-180.00  132
 38  ω    -65.00 -33.00   0.50    4.49    -- -102.00  61.00-180.00   64
 39  ω   -100.00 -45.00   0.50    4.49    -- -102.00  77.00-150.00  110
 40  ω   -111.00 -69.00   0.50    4.49    -- -102.00 111.00-173.00   84
 41  ω   -116.00 -64.00   0.50    4.49    -- -102.00 125.00 -60.00  104
 42  ω   -169.00-126.00   0.50    4.49    -- -102.00 -30.00 150.00   86
 43  ω   -171.00 -86.00   0.50    4.49    -- -102.00-125.00 120.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0034111000
_diffrn_orient_matrix_UB_12      0.0515593000
_diffrn_orient_matrix_UB_13      0.0721089000
_diffrn_orient_matrix_UB_21      -0.0281361000
_diffrn_orient_matrix_UB_22      0.0943788000
_diffrn_orient_matrix_UB_23      -0.0625306000
_diffrn_orient_matrix_UB_31      -0.1311877000
_diffrn_orient_matrix_UB_32      -0.0227333000
_diffrn_orient_matrix_UB_33      0.0192687000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32913
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.868
_diffrn_reflns_theta_min         3.665
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0208P)²+5.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8339
_reflns_number_total             10507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01349a1.cif
_cod_data_source_block           20210406f-HL
_cod_depositor_comments
;
Adding full bibliography for 7244034--7244035.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H50 N10 O4'
_cod_original_formula_weight         975.10
_cod_original_formula_moiety         '2(C26 H21 N3 O2), 4(C2 H3 N)'
_cod_original_formula_units_Z            2
_cod_database_code               7244034
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N '
_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.
;
_diffrn_oxdiff_digest_frames
;
01fc29eb9f2bc47a75bd79b5c496a5d82e0003190df
;
_diffrn_oxdiff_digest_hkl
;
01d50ca6e6b86fc6d7192a6c6172bf2094c9f7
;
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4A), C28(H28), C32(H32), C31(H31), C13(H13), C29(H29), C40(H40),
 C8(H8), C14(H14), C5(H5), C3(H3), C34(H34), C2(H2A), C6(H6), C39(H39),
 C10(H10), C36(H36), C11(H11), C16(H16), C20(H20), C26(H26), C37(H37), C52(H52),
  C48(H48), C18(H18), C22(H22), C17(H17), C42(H42), C25(H25), C19(H19),
 C24(H24), C51(H51), C46(H46), C43(H43), C23(H23), C49(H49), C50(H50), C44(H44),
  C45(H45)
2.b Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C54(H54A,H54B,H54C), C58(H58A,H58B,H58C), C56(H56A,H56B,
 H56C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O2(H2)
;
_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 2.323
_oxdiff_exptl_absorpt_empirical_full_min 0.192
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
O4 O 0.5926(2) 0.91925(16) 0.38883(15) 0.0316(5) Uani 1 1 d . . . . .
H4 H 0.640081 0.958667 0.394650 0.047 Uiso 1 1 calc GR . . . .
O2 O 0.9060(2) 1.35595(17) 0.61299(15) 0.0329(5) Uani 1 1 d . . . . .
H2 H 0.852748 1.394059 0.612564 0.049 Uiso 1 1 calc GR . . . .
O3 O 0.7959(2) 0.52783(17) 0.59210(15) 0.0340(5) Uani 1 1 d . . . . .
O1 O 0.6991(2) 1.06127(17) 0.43245(16) 0.0361(6) Uani 1 1 d . . . . .
N5 N 0.6250(2) 0.40460(19) 0.66654(17) 0.0295(6) Uani 1 1 d . . . . .
N1 N 0.8874(2) 1.05764(19) 0.38274(18) 0.0294(6) Uani 1 1 d . . . . .
H1 H 0.956326 1.081922 0.377545 0.035 Uiso 1 1 calc R . . . .
N4 N 0.6029(2) 0.49667(19) 0.62276(17) 0.0293(6) Uani 1 1 d . . . . .
H4A H 0.532742 0.517394 0.619956 0.035 Uiso 1 1 calc R . . . .
N2 N 0.8634(2) 0.98603(19) 0.34329(18) 0.0296(6) Uani 1 1 d . . . . .
N3 N 0.9419(3) 0.6513(2) 0.1475(2) 0.0380(7) Uani 1 1 d . . . . .
N6 N 0.5699(3) -0.0336(2) 0.8773(2) 0.0399(7) Uani 1 1 d . . . . .
N10 N 0.3406(3) 0.5208(2) 0.6119(2) 0.0401(7) Uani 1 1 d . . . . .
N7 N 1.1499(3) 1.0912(2) 0.3597(2) 0.0422(7) Uani 1 1 d . . . . .
C27 C 0.6633(3) 0.6495(2) 0.5342(2) 0.0270(7) Uani 1 1 d . . . . .
C33 C 0.6933(3) 0.5533(2) 0.5846(2) 0.0278(7) Uani 1 1 d . . . . .
C1 C 0.8338(3) 1.1591(2) 0.4766(2) 0.0280(7) Uani 1 1 d . . . . .
C30 C 0.6172(3) 0.8326(2) 0.4377(2) 0.0269(7) Uani 1 1 d . . . . .
C28 C 0.5674(3) 0.6660(2) 0.4856(2) 0.0296(7) Uani 1 1 d . . . . .
H28 H 0.517637 0.615647 0.485765 0.036 Uiso 1 1 calc R . . . .
C9 C 0.9332(3) 0.8956(2) 0.2459(2) 0.0294(7) Uani 1 1 d . . . . .
C7 C 0.8008(3) 1.0884(2) 0.4293(2) 0.0300(7) Uani 1 1 d . . . . .
C32 C 0.7355(3) 0.7264(2) 0.5331(2) 0.0307(7) Uani 1 1 d . . . . .
H32 H 0.800458 0.716302 0.564451 0.037 Uiso 1 1 calc R . . . .
C4 C 0.8792(3) 1.2922(2) 0.5684(2) 0.0280(7) Uani 1 1 d . . . . .
C31 C 0.7133(3) 0.8172(2) 0.4867(2) 0.0305(7) Uani 1 1 d . . . . .
H31 H 0.761688 0.867902 0.488005 0.037 Uiso 1 1 calc R . . . .
C12 C 0.9393(3) 0.7339(2) 0.1792(2) 0.0313(7) Uani 1 1 d . . . . .
C35 C 0.5507(3) 0.2596(2) 0.7584(2) 0.0309(7) Uani 1 1 d . . . . .
C13 C 0.8478(3) 0.7474(2) 0.2369(2) 0.0328(7) Uani 1 1 d . . . . .
H13 H 0.788368 0.701955 0.253696 0.039 Uiso 1 1 calc R . . . .
C29 C 0.5454(3) 0.7561(2) 0.4372(2) 0.0280(7) Uani 1 1 d . . . . .
H29 H 0.482116 0.765610 0.404130 0.034 Uiso 1 1 calc R . . . .
C40 C 0.4533(3) 0.2091(2) 0.8013(2) 0.0321(7) Uani 1 1 d . . . . .
H40 H 0.382817 0.240681 0.803255 0.038 Uiso 1 1 calc R . . . .
C8 C 0.9404(3) 0.9750(2) 0.2856(2) 0.0314(7) Uani 1 1 d . . . . .
H8 H 1.001963 1.018393 0.268914 0.038 Uiso 1 1 calc R . . . .
C15 C 1.0501(3) 0.6093(2) 0.1292(2) 0.0333(7) Uani 1 1 d . . . . .
C14 C 0.8451(3) 0.8271(2) 0.2690(2) 0.0325(7) Uani 1 1 d . . . . .
H14 H 0.783281 0.835214 0.306606 0.039 Uiso 1 1 calc R . . . .
C5 C 0.9655(3) 1.2301(3) 0.5517(2) 0.0331(7) Uani 1 1 d . . . . .
H5 H 1.038749 1.232748 0.571269 0.040 Uiso 1 1 calc R . . . .
C38 C 0.5625(3) 0.0643(3) 0.8385(2) 0.0337(7) Uani 1 1 d . . . . .
C3 C 0.7697(3) 1.2869(2) 0.5400(2) 0.0316(7) Uani 1 1 d . . . . .
H3 H 0.711431 1.328326 0.550729 0.038 Uiso 1 1 calc R . . . .
C34 C 0.5393(3) 0.3585(2) 0.7128(2) 0.0308(7) Uani 1 1 d . . . . .
H34 H 0.468370 0.388866 0.717198 0.037 Uiso 1 1 calc R . . . .
C2 C 0.7475(3) 1.2202(3) 0.4957(2) 0.0338(8) Uani 1 1 d . . . . .
H2A H 0.673215 1.215786 0.478237 0.041 Uiso 1 1 calc R . . . .
C6 C 0.9429(3) 1.1641(2) 0.5058(2) 0.0329(7) Uani 1 1 d . . . . .
H6 H 1.001209 1.122998 0.494595 0.040 Uiso 1 1 calc R . . . .
C39 C 0.4579(3) 0.1135(3) 0.8411(2) 0.0333(7) Uani 1 1 d . . . . .
H39 H 0.391258 0.081778 0.869732 0.040 Uiso 1 1 calc R . . . .
C10 C 1.0230(3) 0.8825(2) 0.1876(2) 0.0324(7) Uani 1 1 d . . . . .
H10 H 1.082128 0.928148 0.170707 0.039 Uiso 1 1 calc R . . . .
C36 C 0.6561(3) 0.2103(3) 0.7576(2) 0.0362(8) Uani 1 1 d . . . . .
H36 H 0.723388 0.242567 0.730655 0.043 Uiso 1 1 calc R . . . .
C21 C 0.8361(3) 0.6035(3) 0.1415(2) 0.0349(8) Uani 1 1 d . . . . .
C11 C 1.0260(3) 0.8034(3) 0.1543(2) 0.0331(7) Uani 1 1 d . . . . .
H11 H 1.086277 0.796723 0.115057 0.040 Uiso 1 1 calc R . . . .
C47 C 0.4723(3) -0.0957(3) 0.8892(2) 0.0357(8) Uani 1 1 d . . . . .
C53 C 1.2421(3) 1.0623(3) 0.3594(2) 0.0356(8) Uani 1 1 d . . . . .
C59 C 0.2436(3) 0.5089(3) 0.6089(2) 0.0372(8) Uani 1 1 d . . . . .
C16 C 1.1387(3) 0.5988(3) 0.1831(2) 0.0376(8) Uani 1 1 d . . . . .
H16 H 1.129224 0.621448 0.231681 0.045 Uiso 1 1 calc R . . . .
C20 C 1.0662(3) 0.5752(3) 0.0565(2) 0.0382(8) Uani 1 1 d . . . . .
H20 H 1.007945 0.582902 0.019176 0.046 Uiso 1 1 calc R . . . .
C26 C 0.7458(3) 0.6523(3) 0.0998(2) 0.0400(8) Uani 1 1 d . . . . .
H26 H 0.753589 0.717304 0.074908 0.048 Uiso 1 1 calc R . . . .
C37 C 0.6607(3) 0.1151(3) 0.7960(2) 0.0380(8) Uani 1 1 d . . . . .
H37 H 0.731102 0.083415 0.793801 0.046 Uiso 1 1 calc R . . . .
C41 C 0.6796(3) -0.0702(3) 0.9069(2) 0.0397(8) Uani 1 1 d . . . . .
C52 C 0.3922(3) -0.0859(3) 0.8278(2) 0.0398(8) Uani 1 1 d . . . . .
H52 H 0.402973 -0.038263 0.777960 0.048 Uiso 1 1 calc R . . . .
C48 C 0.4553(4) -0.1677(3) 0.9631(2) 0.0422(9) Uani 1 1 d . . . . .
H48 H 0.508060 -0.175016 1.004369 0.051 Uiso 1 1 calc R . . . .
C18 C 1.2564(3) 0.5193(3) 0.0939(3) 0.0417(9) Uani 1 1 d . . . . .
H18 H 1.324865 0.488430 0.082672 0.050 Uiso 1 1 calc R . . . .
C22 C 0.8236(4) 0.5061(3) 0.1774(2) 0.0423(9) Uani 1 1 d . . . . .
H22 H 0.883948 0.472483 0.205488 0.051 Uiso 1 1 calc R . . . .
C17 C 1.2413(3) 0.5549(3) 0.1649(3) 0.0428(9) Uani 1 1 d . . . . .
H17 H 1.300938 0.549220 0.201020 0.051 Uiso 1 1 calc R . . . .
C42 C 0.7356(3) -0.0300(3) 0.9620(2) 0.0403(9) Uani 1 1 d . . . . .
H42 H 0.700733 0.019638 0.981489 0.048 Uiso 1 1 calc R . . . .
C25 C 0.6434(3) 0.6048(3) 0.0950(3) 0.0466(10) Uani 1 1 d . . . . .
H25 H 0.582570 0.638412 0.067406 0.056 Uiso 1 1 calc R . . . .
C19 C 1.1687(3) 0.5300(3) 0.0399(2) 0.0419(9) Uani 1 1 d . . . . .
H19 H 1.178344 0.506667 -0.008324 0.050 Uiso 1 1 calc R . . . .
C24 C 0.6309(4) 0.5080(3) 0.1307(3) 0.0476(10) Uani 1 1 d . . . . .
H24 H 0.562154 0.476322 0.127285 0.057 Uiso 1 1 calc R . . . .
C51 C 0.2971(4) -0.1466(3) 0.8407(3) 0.0484(10) Uani 1 1 d . . . . .
H51 H 0.243857 -0.139334 0.799705 0.058 Uiso 1 1 calc R . . . .
C60 C 0.1197(3) 0.4933(4) 0.6045(3) 0.0506(11) Uani 1 1 d . . . . .
H60A H 0.108664 0.464829 0.558461 0.076 Uiso 1 1 calc GR . . . .
H60B H 0.080047 0.553219 0.595771 0.076 Uiso 1 1 calc GR . . . .
H60C H 0.088583 0.451474 0.656505 0.076 Uiso 1 1 calc GR . . . .
C46 C 0.7309(4) -0.1450(3) 0.8788(3) 0.0522(11) Uani 1 1 d . . . . .
H46 H 0.693255 -0.173652 0.842947 0.063 Uiso 1 1 calc R . . . .
C43 C 0.8431(4) -0.0632(3) 0.9884(3) 0.0492(10) Uani 1 1 d . . . . .
H43 H 0.879806 -0.036420 1.025838 0.059 Uiso 1 1 calc R . . . .
C54 C 1.3602(3) 1.0250(3) 0.3603(3) 0.0490(10) Uani 1 1 d . . . . .
H54A H 1.408379 1.064035 0.314595 0.073 Uiso 1 1 calc GR . . . .
H54B H 1.358823 0.960745 0.353966 0.073 Uiso 1 1 calc GR . . . .
H54C H 1.391022 1.025633 0.413020 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.7216(4) 0.4590(3) 0.1716(3) 0.0490(10) Uani 1 1 d . . . . .
H23 H 0.714251 0.393737 0.195362 0.059 Uiso 1 1 calc R . . . .
C49 C 0.3597(4) -0.2284(3) 0.9752(3) 0.0553(11) Uani 1 1 d . . . . .
H49 H 0.348694 -0.276482 1.024647 0.066 Uiso 1 1 calc R . . . .
C50 C 0.2804(4) -0.2180(3) 0.9141(3) 0.0568(12) Uani 1 1 d . . . . .
H50 H 0.216315 -0.258849 0.922517 0.068 Uiso 1 1 calc R . . . .
C58 C 0.5532(4) 1.2565(3) 0.3275(3) 0.0546(11) Uani 1 1 d . . . . .
H58A H 0.613437 1.223485 0.302495 0.082 Uiso 1 1 calc GR . . . .
H58B H 0.518936 1.214601 0.378367 0.082 Uiso 1 1 calc GR . . . .
H58C H 0.585984 1.311403 0.340698 0.082 Uiso 1 1 calc GR . . . .
C55 C 0.9859(5) 1.2958(3) 0.2600(3) 0.0596(12) Uani 1 1 d . . . . .
C44 C 0.8957(4) -0.1364(4) 0.9588(3) 0.0580(12) Uani 1 1 d . . . . .
H44 H 0.968609 -0.157993 0.975402 0.070 Uiso 1 1 calc R . . . .
C57 C 0.4651(4) 1.2864(3) 0.2690(3) 0.0539(11) Uani 1 1 d . . . . .
N9 N 0.3950(5) 1.3094(4) 0.2229(4) 0.0875(15) Uani 1 1 d . . . . .
C45 C 0.8400(4) -0.1768(4) 0.9050(3) 0.0633(13) Uani 1 1 d . . . . .
H45 H 0.875458 -0.226322 0.885653 0.076 Uiso 1 1 calc R . . . .
N8 N 0.8959(5) 1.2653(4) 0.2592(4) 0.0960(18) Uani 1 1 d . . . . .
C56 C 1.0992(5) 1.3353(4) 0.2612(4) 0.0696(14) Uani 1 1 d . . . . .
H56A H 1.121645 1.376761 0.206927 0.104 Uiso 1 1 calc GR . . . .
H56B H 1.154493 1.284663 0.273902 0.104 Uiso 1 1 calc GR . . . .
H56C H 1.097489 1.370972 0.303641 0.104 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
C30 O4 H4 109.5 . . ?
C4 O2 H2 109.5 . . ?
C34 N5 N4 116.4(3) . . ?
N2 N1 H1 120.6 . . ?
C7 N1 H1 120.6 . . ?
C7 N1 N2 118.7(3) . . ?
N5 N4 H4A 120.6 . . ?
C33 N4 N5 118.7(3) . . ?
C33 N4 H4A 120.6 . . ?
C8 N2 N1 115.3(3) . . ?
C12 N3 C15 120.4(3) . . ?
C12 N3 C21 120.3(3) . . ?
C15 N3 C21 119.0(3) . . ?
C38 N6 C47 121.9(3) . . ?
C38 N6 C41 118.4(3) . . ?
C47 N6 C41 119.8(3) . . ?
C28 C27 C33 123.0(3) . . ?
C32 C27 C33 118.8(3) . . ?
C32 C27 C28 118.1(3) . . ?
O3 C33 N4 122.2(3) . . ?
O3 C33 C27 121.8(3) . . ?
N4 C33 C27 116.0(3) . . ?
C2 C1 C7 117.4(3) . . ?
C6 C1 C7 124.0(3) . . ?
C6 C1 C2 118.6(3) . . ?
O4 C30 C31 122.5(3) . . ?
O4 C30 C29 118.1(3) . . ?
C29 C30 C31 119.4(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C14 C9 C8 122.5(3) . . ?
C14 C9 C10 118.0(3) . . ?
C10 C9 C8 119.3(3) . . ?
O1 C7 N1 122.5(3) . . ?
O1 C7 C1 121.1(3) . . ?
N1 C7 C1 116.4(3) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 C27 121.7(3) . . ?
C31 C32 H32 119.2 . . ?
O2 C4 C5 118.0(3) . . ?
O2 C4 C3 122.5(3) . . ?
C3 C4 C5 119.5(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31 120.2 . . ?
C13 C12 N3 120.3(3) . . ?
C11 C12 N3 121.3(3) . . ?
C11 C12 C13 118.4(3) . . ?
C40 C35 C34 119.7(3) . . ?
C40 C35 C36 117.7(3) . . ?
C36 C35 C34 122.6(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C35 C40 H40 119.0 . . ?
C39 C40 C35 122.0(3) . . ?
C39 C40 H40 119.0 . . ?
N2 C8 C9 121.2(3) . . ?
N2 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C16 C15 N3 121.6(3) . . ?
C16 C15 C20 119.0(3) . . ?
C20 C15 N3 119.4(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C39 C38 N6 121.6(3) . . ?
C37 C38 N6 120.4(3) . . ?
C37 C38 C39 118.1(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
N5 C34 C35 121.2(3) . . ?
N5 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2A 119.3 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C26 C21 N3 121.0(3) . . ?
C26 C21 C22 119.1(4) . . ?
C22 C21 N3 119.9(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C52 C47 N6 121.1(3) . . ?
C48 C47 N6 119.8(3) . . ?
C48 C47 C52 119.1(4) . . ?
N7 C53 C54 179.2(4) . . ?
N10 C59 C60 179.5(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C26 H26 119.9 . . ?
C21 C26 C25 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C38 C37 H37 119.2 . . ?
C36 C37 C38 121.7(3) . . ?
C36 C37 H37 119.2 . . ?
C42 C41 N6 120.6(4) . . ?
C42 C41 C46 119.7(4) . . ?
C46 C41 N6 119.7(4) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.3(4) . . ?
C51 C52 H52 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 119.1(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C52 C51 H51 119.8 . . ?
C52 C51 C50 120.4(4) . . ?
C50 C51 H51 119.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C41 C46 H46 120.5 . . ?
C41 C46 C45 119.0(4) . . ?
C45 C46 H46 120.5 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.5(4) . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
N8 C55 C56 179.4(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.1 . . ?
N9 C57 C58 179.5(6) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45 119.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
O4 H4 0.8200 . ?
O4 C30 1.352(4) . ?
O2 H2 0.8200 . ?
O2 C4 1.359(4) . ?
O3 C33 1.240(4) . ?
O1 C7 1.232(4) . ?
N5 N4 1.380(4) . ?
N5 C34 1.281(4) . ?
N1 H1 0.8600 . ?
N1 N2 1.388(4) . ?
N1 C7 1.347(4) . ?
N4 H4A 0.8600 . ?
N4 C33 1.345(4) . ?
N2 C8 1.282(4) . ?
N3 C12 1.413(4) . ?
N3 C15 1.425(4) . ?
N3 C21 1.427(5) . ?
N6 C38 1.408(5) . ?
N6 C47 1.415(5) . ?
N6 C41 1.438(5) . ?
N10 C59 1.137(5) . ?
N7 C53 1.137(5) . ?
C27 C33 1.485(5) . ?
C27 C28 1.395(5) . ?
C27 C32 1.390(5) . ?
C1 C7 1.493(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.386(5) . ?
C30 C31 1.401(5) . ?
C30 C29 1.389(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(5) . ?
C9 C8 1.457(4) . ?
C9 C14 1.389(5) . ?
C9 C10 1.395(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.379(5) . ?
C4 C5 1.389(5) . ?
C4 C3 1.386(5) . ?
C31 H31 0.9300 . ?
C12 C13 1.404(5) . ?
C12 C11 1.388(5) . ?
C35 C40 1.388(5) . ?
C35 C34 1.451(5) . ?
C35 C36 1.402(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(5) . ?
C29 H29 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.378(5) . ?
C8 H8 0.9300 . ?
C15 C16 1.383(5) . ?
C15 C20 1.393(5) . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.388(5) . ?
C38 C39 1.396(5) . ?
C38 C37 1.393(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.378(5) . ?
C34 H34 0.9300 . ?
C2 H2A 0.9300 . ?
C6 H6 0.9300 . ?
C39 H39 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.381(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(5) . ?
C21 C26 1.381(5) . ?
C21 C22 1.391(5) . ?
C11 H11 0.9300 . ?
C47 C52 1.397(5) . ?
C47 C48 1.391(5) . ?
C53 C54 1.458(5) . ?
C59 C60 1.457(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.387(5) . ?
C37 H37 0.9300 . ?
C41 C42 1.386(6) . ?
C41 C46 1.386(6) . ?
C52 H52 0.9300 . ?
C52 C51 1.380(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(5) . ?
C18 C19 1.376(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(6) . ?
C17 H17 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.385(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.383(6) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.380(6) . ?
C51 H51 0.9300 . ?
C51 C50 1.381(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.396(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C23 H23 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.386(7) . ?
C50 H50 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C57 1.440(6) . ?
C55 N8 1.132(6) . ?
C55 C56 1.432(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.369(7) . ?
C57 N9 1.140(6) . ?
C45 H45 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
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 C30 C31 C32 -178.0(3) . . . . ?
O4 C30 C29 C28 179.5(3) . . . . ?
O2 C4 C5 C6 -179.5(3) . . . . ?
O2 C4 C3 C2 -179.4(3) . . . . ?
N5 N4 C33 O3 -4.9(5) . . . . ?
N5 N4 C33 C27 176.4(3) . . . . ?
N1 N2 C8 C9 172.9(3) . . . . ?
N4 N5 C34 C35 177.0(3) . . . . ?
N2 N1 C7 O1 -6.3(5) . . . . ?
N2 N1 C7 C1 174.6(3) . . . . ?
N3 C12 C13 C14 179.3(3) . . . . ?
N3 C12 C11 C10 -178.6(3) . . . . ?
N3 C15 C16 C17 177.9(3) . . . . ?
N3 C15 C20 C19 -176.9(3) . . . . ?
N3 C21 C26 C25 -179.7(3) . . . . ?
N3 C21 C22 C23 -179.6(3) . . . . ?
N6 C38 C39 C40 -179.0(3) . . . . ?
N6 C38 C37 C36 179.9(4) . . . . ?
N6 C47 C52 C51 -179.5(4) . . . . ?
N6 C47 C48 C49 179.8(4) . . . . ?
N6 C41 C42 C43 -177.9(3) . . . . ?
N6 C41 C46 C45 177.1(4) . . . . ?
C27 C28 C29 C30 -1.5(5) . . . . ?
C27 C32 C31 C30 -1.6(5) . . . . ?
C33 C27 C28 C29 -177.5(3) . . . . ?
C33 C27 C32 C31 179.1(3) . . . . ?
C28 C27 C33 O3 143.5(3) . . . . ?
C28 C27 C33 N4 -37.9(4) . . . . ?
C28 C27 C32 C31 1.1(5) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C7 N1 N2 C8 165.0(3) . . . . ?
C7 C1 C2 C3 179.3(3) . . . . ?
C7 C1 C6 C5 -177.9(3) . . . . ?
C32 C27 C33 O3 -34.5(5) . . . . ?
C32 C27 C33 N4 144.1(3) . . . . ?
C32 C27 C28 C29 0.5(5) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C3 C2 C1 -1.8(5) . . . . ?
C31 C30 C29 C28 0.9(5) . . . . ?
C12 N3 C15 C16 42.7(5) . . . . ?
C12 N3 C15 C20 -139.2(4) . . . . ?
C12 N3 C21 C26 53.2(5) . . . . ?
C12 N3 C21 C22 -127.4(4) . . . . ?
C12 C13 C14 C9 -0.7(5) . . . . ?
C35 C40 C39 C38 -0.6(5) . . . . ?
C35 C36 C37 C38 -1.2(6) . . . . ?
C13 C12 C11 C10 1.7(5) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C40 C35 C34 N5 -173.8(3) . . . . ?
C40 C35 C36 C37 1.7(5) . . . . ?
C8 C9 C14 C13 -172.7(3) . . . . ?
C8 C9 C10 C11 173.6(3) . . . . ?
C15 N3 C12 C13 -146.0(3) . . . . ?
C15 N3 C12 C11 34.3(5) . . . . ?
C15 N3 C21 C26 -133.1(4) . . . . ?
C15 N3 C21 C22 46.3(5) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C15 C20 C19 C18 -0.9(6) . . . . ?
C14 C9 C8 N2 -1.3(5) . . . . ?
C14 C9 C10 C11 -1.0(5) . . . . ?
C5 C4 C3 C2 0.2(5) . . . . ?
C38 N6 C47 C52 38.3(5) . . . . ?
C38 N6 C47 C48 -141.6(4) . . . . ?
C38 N6 C41 C42 54.5(5) . . . . ?
C38 N6 C41 C46 -124.2(4) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C34 N5 N4 C33 169.2(3) . . . . ?
C34 C35 C40 C39 175.8(3) . . . . ?
C34 C35 C36 C37 -174.8(3) . . . . ?
C2 C1 C7 O1 -24.8(5) . . . . ?
C2 C1 C7 N1 154.3(3) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C6 C1 C7 O1 152.0(3) . . . . ?
C6 C1 C7 N1 -29.0(5) . . . . ?
C6 C1 C2 C3 2.4(5) . . . . ?
C39 C38 C37 C36 -0.2(6) . . . . ?
C10 C9 C8 N2 -175.7(3) . . . . ?
C10 C9 C14 C13 1.7(5) . . . . ?
C36 C35 C40 C39 -0.8(5) . . . . ?
C36 C35 C34 N5 2.6(5) . . . . ?
C21 N3 C12 C13 27.6(5) . . . . ?
C21 N3 C12 C11 -152.1(3) . . . . ?
C21 N3 C15 C16 -131.0(4) . . . . ?
C21 N3 C15 C20 47.1(5) . . . . ?
C21 C26 C25 C24 -0.8(6) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C47 N6 C38 C39 27.0(5) . . . . ?
C47 N6 C38 C37 -153.0(4) . . . . ?
C47 N6 C41 C42 -124.2(4) . . . . ?
C47 N6 C41 C46 57.0(5) . . . . ?
C47 C52 C51 C50 -0.4(6) . . . . ?
C47 C48 C49 C50 -0.1(7) . . . . ?
C16 C15 C20 C19 1.3(6) . . . . ?
C20 C15 C16 C17 -0.3(6) . . . . ?
C26 C21 C22 C23 -0.2(5) . . . . ?
C26 C25 C24 C23 0.1(6) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C41 N6 C38 C39 -151.7(3) . . . . ?
C41 N6 C38 C37 28.3(5) . . . . ?
C41 N6 C47 C52 -143.0(4) . . . . ?
C41 N6 C47 C48 37.1(5) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C41 C46 C45 C44 1.0(7) . . . . ?
C52 C47 C48 C49 -0.1(6) . . . . ?
C52 C51 C50 C49 0.2(7) . . . . ?
C48 C47 C52 C51 0.4(6) . . . . ?
C48 C49 C50 C51 0.1(7) . . . . ?
C22 C21 C26 C25 0.9(5) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C42 C41 C46 C45 -1.7(6) . . . . ?
C42 C43 C44 C45 -1.4(6) . . . . ?
C25 C24 C23 C22 0.6(6) . . . . ?
C19 C18 C17 C16 1.5(6) . . . . ?
C46 C41 C42 C43 0.9(6) . . . . ?
C43 C44 C45 C46 0.5(7) . . . . ?
