#------------------------------------------------------------------------------
#$Date: 2022-10-26 01:18:14 +0300 (Wed, 26 Oct 2022) $
#$Revision: 278782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/78/1567850.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_1567850
loop_
_publ_author_name
'Tilly, David P.'
'Žabka, Matej'
'Vitorica-Yrzebal, Inigo'
'Sparkes, Hazel Anne'
'Pridmore, Natalie E.'
'Clayden, Jonathan'
_publ_section_title
;
 Supramolecular interactions between ethylene-bridged oligoureas:
 nanorings and chains formed by cooperative positive allostery
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04716K
_journal_year                    2022
_chemical_formula_moiety         'C43 H48 N10 O5'
_chemical_formula_sum            'C43 H48 N10 O5'
_chemical_formula_weight         784.91
_chemical_name_systematic
3-phenyl-1,1-bis(2-(3-phenyl-1-(2-(3-phenylureido)ethyl)ureido)ethyl)urea
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2022-08-08 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.052(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8818(2)
_cell_length_b                   7.74130(10)
_cell_length_c                   40.5948(6)
_cell_measurement_reflns_used    15293
_cell_measurement_temperature    174.9(3)
_cell_measurement_theta_max      76.1710
_cell_measurement_theta_min      2.1430
_cell_volume                     4008.28(10)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      174.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00   0.00   1.00    1.00    --   44.70   3.00  68.00   34
  2  ω     20.00 198.00   1.00    1.00    --  108.20   3.00  68.00  178
  3  ω     61.00 133.00   1.00    1.00    --   44.70  30.00 -90.00   72
  4  ω     72.00 133.00   1.00    1.00    --   44.70  60.00 -90.00   61
  5  ω    -44.00   0.00   1.00    1.00    --   44.70  30.00 -90.00   44
  6  ω    -45.00  52.00   1.00    1.00    --   44.70  60.00 -90.00   97
  7  ω      8.00  46.00   1.00    1.00    --   44.70   3.00  68.00   38
  8  ω    111.00 142.00   1.00    1.00    --  108.20  50.00-180.00   31
  9  ω    100.00 198.00   1.00    1.00    --  108.20  50.00-120.00   98
 10  ω     19.00  45.00   1.00    1.00    --  108.20  50.00-180.00   26
 11  ω     80.00 194.00   1.00    1.00    --  108.20  50.00 -60.00  114
 12  ω     77.00 102.00   1.00    1.00    --  108.20  50.00-180.00   25
 13  ω     55.00 197.00   1.00    1.00    --  108.20  50.00-150.00  142
 14  ω    158.00 185.00   1.00    1.00    --  108.20  50.00-180.00   27
 15  ω     89.00 114.00   1.00    1.00    --  108.20  50.00 -90.00   25
 16  ω     24.00  49.00   1.00    1.00    --  108.20  50.00-150.00   25
 17  ω     27.00  52.00   1.00    1.00    --  108.20  50.00 -60.00   25
 18  ω    140.00 165.00   1.00    1.00    --  108.20  50.00 -90.00   25
 19  ω    138.00 163.00   1.00    1.00    --  108.20  50.00 -30.00   25
 20  ω     28.00  55.00   1.00    1.00    --  108.20  50.00-120.00   27
 21  ω     42.00  71.00   1.00    1.00    --   44.70   3.00  70.00   29
 22  ω    -45.00   1.00   1.00    1.00    --   44.70  50.00-120.00   46
 23  ω     67.00 108.00   1.00    1.00    --   44.70  60.00-180.00   41
 24  ω    -41.00 -11.00   1.00    1.00    --   44.70  10.00-120.00   30
 25  ω    -44.00 -18.00   1.00    1.00    --   44.70  40.00-180.00   26
 26  ω     72.00  98.00   1.00    1.00    --   44.70  60.00-120.00   26
 27  ω    -44.00 -18.00   1.00    1.00    --   44.70  60.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0721355000
_diffrn_orient_matrix_UB_12      -0.0109139000
_diffrn_orient_matrix_UB_13      -0.0271571000
_diffrn_orient_matrix_UB_21      -0.0967315000
_diffrn_orient_matrix_UB_22      0.0038601000
_diffrn_orient_matrix_UB_23      -0.0270144000
_diffrn_orient_matrix_UB_31      0.0058361000
_diffrn_orient_matrix_UB_32      0.1986822000
_diffrn_orient_matrix_UB_33      -0.0009577000
_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  0.0580
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            32727
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.364
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89155
_exptl_absorpt_correction_type   none
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         7973
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0590
_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)+(0.0705P)²+1.6066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7176
_reflns_number_total             7973
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04716k2.cif
_cod_data_source_block           s5693l
_cod_database_code               1567850
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         CNHO
_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   0.865
_shelx_estimated_absorpt_t_min   0.836
_diffrn_oxdiff_digest_frames
;
01548706d9665846636e651417ee1f7382011399726
;
_diffrn_oxdiff_digest_hkl
;
01c5229712f087e5b3bc9344380eae1f46a294
;
_reflns_odcompleteness_completeness 97.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 C51A, C7A, C56, C12, C49, C51, C7, C55A, C12A, C56A, N48A, N48
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C47A, C47, N46, N46A, O52A, O52, N48A, N48
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
2. Others
 Sof(H45C)=Sof(H45D)=Sof(N46A)=Sof(N9A)=Sof(C15A)=Sof(H15C)=Sof(H15D)=
 Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C49A)=Sof(C51A)=Sof(H51A)=Sof(C7A)=Sof(H7AA)=
 Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(C12A)=Sof(H12A)=Sof(N48A)=
 Sof(H48A)=Sof(C47A)=Sof(O52A)=1-FVAR(1)
 Sof(O52)=Sof(N46)=Sof(N48)=Sof(H48)=Sof(C7)=Sof(H7A)=Sof(N9)=Sof(C12)=
 Sof(H12)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H45A)=
 Sof(H45B)=Sof(C47)=Sof(C49)=Sof(C51)=Sof(H51)=Sof(C55)=Sof(H55)=Sof(C56)=
 Sof(H56)=FVAR(1)
 Sof(H13A)=Sof(H13B)=Sof(N12B)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C10A)=
 Sof(H10C)=Sof(H10D)=1-FVAR(2)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H13C)=Sof(H13D)=
 Sof(N12A)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C13(H13C,H13D), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B), C17(H17A,H17B), C44(H44A,H44B), C45(H45A,H45B),
 C45(H45C,H45D), C15A(H15C,H15D), C17A(H17C,H17D), C11A(H11C,H11D), C10A(H10C,
 H10D)
3.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N15(H15), N18(H18), N21(H21), N41(H41), N43(H43), N48(H48), C2(H2),
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7A), C12(H12), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C51(H51), C55(H55),
 C56(H56), C51A(H51A), C7A(H7AA), C55A(H55A), C56A(H56A), C12A(H12A), N48A(H48A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.757
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O17 O 0.90887(9) 0.86045(16) 0.76146(3) 0.0488(3) Uani 1 1 d . . . . .
O20 O 0.56728(10) 0.99198(19) 0.69050(3) 0.0629(4) Uani 1 1 d . . . . .
O22 O 0.35674(13) 0.7928(2) 0.58298(4) 0.0823(5) Uani 1 1 d . . . . .
O52 O 0.3549(15) 0.336(2) 0.4936(3) 0.0472(19) Uani 0.530(3) 1 d . U P A 1
O54 O 0.68012(13) 0.0569(2) 0.59341(4) 0.0768(5) Uani 1 1 d . . . . .
N7 N 0.42808(13) 0.9457(2) 0.62857(4) 0.0539(4) Uani 1 1 d . . . . .
H7 H 0.477494 0.944820 0.645176 0.065 Uiso 1 1 calc R . . . .
N15 N 0.94168(12) 0.6488(2) 0.72610(4) 0.0544(4) Uani 1 1 d . . . . .
H15 H 0.982223 0.566468 0.721593 0.065 Uiso 1 1 calc R . . . .
N18 N 1.03975(12) 0.6668(2) 0.77764(4) 0.0496(4) Uani 1 1 d . . . . .
H18 H 1.068897 0.573109 0.772179 0.060 Uiso 1 1 calc R . . . .
N21 N 0.69298(11) 0.9643(2) 0.73571(4) 0.0509(4) Uani 1 1 d . . . . .
H21 H 0.740621 0.896336 0.745352 0.061 Uiso 1 1 calc R . . . .
N41 N 0.75167(13) -0.1600(2) 0.56528(4) 0.0566(4) Uani 1 1 d . . . . .
H41 H 0.734725 -0.238420 0.550508 0.068 Uiso 1 1 calc R . . . .
N43 N 0.59379(12) -0.0382(2) 0.54455(4) 0.0531(4) Uani 1 1 d . . . . .
H43 H 0.592355 -0.108587 0.528103 0.064 Uiso 1 1 calc R . . . .
N46 N 0.4514(4) 0.3704(6) 0.54610(10) 0.0467(9) Uani 0.530(3) 1 d . U P A 1
N48 N 0.3191(12) 0.5702(19) 0.5244(2) 0.0459(19) Uani 0.530(3) 1 d . U P A 1
H48 H 0.345291 0.631487 0.541228 0.055 Uiso 0.530(3) 1 calc R . P A 1
C1 C 0.35956(14) 1.0887(2) 0.62639(4) 0.0478(4) Uani 1 1 d . . . . .
C2 C 0.27189(17) 1.1097(3) 0.60293(6) 0.0695(6) Uani 1 1 d . . . . .
H2 H 0.254484 1.026327 0.586593 0.083 Uiso 1 1 calc R . . . .
C3 C 0.20998(18) 1.2556(3) 0.60383(8) 0.0837(8) Uani 1 1 d . . . . .
H3 H 0.151331 1.269282 0.587867 0.100 Uiso 1 1 calc R . . . .
C4 C 0.23326(18) 1.3799(3) 0.62771(7) 0.0724(6) Uani 1 1 d . . . . .
H4 H 0.190109 1.475886 0.628274 0.087 Uiso 1 1 calc R . . . .
C5 C 0.32091(17) 1.3611(3) 0.65073(5) 0.0615(5) Uani 1 1 d . . . . .
H5 H 0.338109 1.445759 0.666829 0.074 Uiso 1 1 calc R . . . .
C6 C 0.38383(15) 1.2173(2) 0.65018(5) 0.0513(4) Uani 1 1 d . . . . .
H6 H 0.443283 1.206148 0.665913 0.062 Uiso 1 1 calc R . . . .
C7 C 0.1253(5) 0.9011(8) 0.49658(19) 0.097(2) Uani 0.530(3) 1 d . U P A 1
H7A H 0.104305 1.006851 0.504286 0.116 Uiso 0.530(3) 1 calc R . P A 1
C8 C 0.4248(2) 0.8087(3) 0.60728(5) 0.0712(6) Uani 1 1 d . . . . .
N9 N 0.4871(5) 0.6697(8) 0.61706(14) 0.0617(14) Uani 0.530(3) 1 d . . P A 1
C10 C 0.6039(3) 0.7262(5) 0.63805(9) 0.0634(10) Uani 0.740(6) 1 d . . P A 2
H10A H 0.624693 0.846472 0.640451 0.076 Uiso 0.740(6) 1 calc R . P A 2
H10B H 0.663969 0.662856 0.632428 0.076 Uiso 0.740(6) 1 calc R . P A 2
C11 C 0.5832(2) 0.6630(4) 0.67214(7) 0.0572(9) Uani 0.740(6) 1 d . . P A 2
H11A H 0.511811 0.692136 0.675036 0.069 Uiso 0.740(6) 1 calc R . P A 2
H11B H 0.589531 0.538132 0.672910 0.069 Uiso 0.740(6) 1 calc R . P A 2
C12 C 0.2022(3) 0.6138(6) 0.47287(10) 0.0713(13) Uani 0.530(3) 1 d . U P A 1
H12 H 0.232144 0.520747 0.463153 0.086 Uiso 0.530(3) 1 calc R . P A 1
C13 C 0.74849(16) 0.6434(3) 0.71319(6) 0.0652(6) Uani 1 1 d . . . . .
H13C H 0.737617 0.522288 0.707649 0.078 Uiso 0.740(6) 1 calc R . P A 2
H13D H 0.756049 0.652736 0.737234 0.078 Uiso 0.740(6) 1 calc R . P A 2
H13A H 0.744005 0.671056 0.736253 0.078 Uiso 0.260(6) 1 calc R . P A 1
H13B H 0.731793 0.522791 0.708687 0.078 Uiso 0.260(6) 1 calc R . P A 1
C14 C 0.85244(16) 0.6994(3) 0.70200(5) 0.0594(5) Uani 1 1 d . . . . .
H14A H 0.858708 0.647054 0.680661 0.071 Uiso 1 1 calc R . . . .
H14B H 0.852619 0.823857 0.699207 0.071 Uiso 1 1 calc R . . . .
C15 C 0.4787(3) 0.5160(5) 0.59692(9) 0.0541(10) Uani 0.530(3) 1 d . . P A 1
H15A H 0.406172 0.478222 0.593605 0.065 Uiso 0.530(3) 1 calc R . P A 1
H15B H 0.520174 0.425278 0.608861 0.065 Uiso 0.530(3) 1 calc R . P A 1
C16 C 0.96042(13) 0.7314(2) 0.75543(4) 0.0444(4) Uani 1 1 d . . . . .
C17 C 0.5150(2) 0.5402(4) 0.56299(9) 0.0419(8) Uani 0.530(3) 1 d . . P A 1
H17A H 0.590400 0.529978 0.563894 0.050 Uiso 0.530(3) 1 calc R . P A 1
H17B H 0.490647 0.647693 0.552314 0.050 Uiso 0.530(3) 1 calc R . P A 1
C19 C 0.63635(14) 0.9057(3) 0.70697(5) 0.0558(5) Uani 1 1 d . . . . .
C23 C 0.68161(14) 1.1246(3) 0.75126(4) 0.0495(4) Uani 1 1 d . . . . .
C24 C 0.75438(17) 1.1624(3) 0.77886(5) 0.0644(5) Uani 1 1 d . . . . .
H24 H 0.806824 1.083269 0.786231 0.077 Uiso 1 1 calc R . . . .
C25 C 0.7491(2) 1.3184(4) 0.79552(6) 0.0813(7) Uani 1 1 d . . . . .
H25 H 0.798607 1.343869 0.813813 0.098 Uiso 1 1 calc R . . . .
C26 C 0.6718(2) 1.4339(4) 0.78521(6) 0.0848(8) Uani 1 1 d . . . . .
H26 H 0.668095 1.537741 0.796487 0.102 Uiso 1 1 calc R . . . .
C27 C 0.5995(2) 1.3963(3) 0.75810(6) 0.0759(7) Uani 1 1 d . . . . .
H27 H 0.546597 1.475452 0.751204 0.091 Uiso 1 1 calc R . . . .
C28 C 0.60348(16) 1.2433(3) 0.74076(5) 0.0599(5) Uani 1 1 d . . . . .
H28 H 0.554242 1.220334 0.722256 0.072 Uiso 1 1 calc R . . . .
C29 C 1.07882(13) 0.7397(2) 0.80896(4) 0.0443(4) Uani 1 1 d . . . . .
C30 C 1.01452(15) 0.8181(3) 0.82922(4) 0.0558(5) Uani 1 1 d . . . . .
H30 H 0.942568 0.824891 0.822546 0.067 Uiso 1 1 calc R . . . .
C31 C 1.05885(18) 0.8865(3) 0.85965(5) 0.0676(6) Uani 1 1 d . . . . .
H31 H 1.016191 0.941970 0.873031 0.081 Uiso 1 1 calc R . . . .
C32 C 1.16491(18) 0.8735(3) 0.87030(5) 0.0665(6) Uani 1 1 d . . . . .
H32 H 1.193584 0.919851 0.890692 0.080 Uiso 1 1 calc R . . . .
C33 C 1.22825(16) 0.7912(3) 0.85049(5) 0.0559(5) Uani 1 1 d . . . . .
H33 H 1.299652 0.779420 0.857737 0.067 Uiso 1 1 calc R . . . .
C34 C 1.18558(14) 0.7262(2) 0.81990(4) 0.0474(4) Uani 1 1 d . . . . .
H34 H 1.228858 0.672766 0.806454 0.057 Uiso 1 1 calc R . . . .
C35 C 0.85399(15) -0.1685(2) 0.58276(4) 0.0523(4) Uani 1 1 d . . . . .
C36 C 0.9296(2) -0.2548(4) 0.56816(6) 0.0931(10) Uani 1 1 d . . . . .
H36 H 0.910864 -0.306410 0.547493 0.112 Uiso 1 1 calc R . . . .
C37 C 1.0315(2) -0.2665(4) 0.58329(6) 0.0922(9) Uani 1 1 d . . . . .
H37 H 1.080489 -0.326745 0.572957 0.111 Uiso 1 1 calc R . . . .
C38 C 1.06128(18) -0.1903(3) 0.61339(6) 0.0672(6) Uani 1 1 d . . . . .
H38 H 1.130716 -0.194251 0.623423 0.081 Uiso 1 1 calc R . . . .
C39 C 0.98683(18) -0.1081(3) 0.62849(6) 0.0724(6) Uani 1 1 d . . . . .
H39 H 1.006124 -0.058538 0.649313 0.087 Uiso 1 1 calc R . . . .
C40 C 0.88355(17) -0.0963(3) 0.61370(5) 0.0611(5) Uani 1 1 d . . . . .
H40 H 0.834346 -0.040013 0.624576 0.073 Uiso 1 1 calc R . . . .
C42 C 0.67595(15) -0.0396(3) 0.56930(4) 0.0541(5) Uani 1 1 d . . . . .
C44 C 0.50789(15) 0.0825(3) 0.54581(5) 0.0573(5) Uani 1 1 d . . . . .
H44A H 0.492519 0.090826 0.568478 0.069 Uiso 1 1 calc R . . . .
H44B H 0.445621 0.040072 0.531971 0.069 Uiso 1 1 calc R . . . .
C45 C 0.53521(15) 0.2580(3) 0.53394(5) 0.0600(5) Uani 1 1 d . . . . .
H45A H 0.530700 0.261526 0.509899 0.072 Uiso 0.530(3) 1 calc R . P A 1
H45B H 0.604988 0.292919 0.543829 0.072 Uiso 0.530(3) 1 calc R . P A 1
H45C H 0.605941 0.281741 0.544612 0.072 Uiso 0.470(3) 1 calc R . P A 2
H45D H 0.539374 0.245767 0.510384 0.072 Uiso 0.470(3) 1 calc R . P A 2
C47 C 0.3701(9) 0.4147(14) 0.52453(18) 0.0440(18) Uani 0.530(3) 1 d . U P A 1
C49 C 0.2380(4) 0.6591(7) 0.50546(11) 0.0432(9) Uani 0.530(3) 1 d . U P A 1
C51 C 0.2006(6) 0.8083(9) 0.51591(16) 0.083(2) Uani 0.530(3) 1 d . U P A 1
H51 H 0.226944 0.849630 0.536938 0.100 Uiso 0.530(3) 1 calc R . P A 1
C55 C 0.0802(4) 0.8431(7) 0.46641(13) 0.0790(16) Uani 0.530(3) 1 d . . P A 1
H55 H 0.022207 0.897925 0.454669 0.095 Uiso 0.530(3) 1 calc R . P A 1
C56 C 0.1218(4) 0.7071(7) 0.45465(11) 0.0821(15) Uani 0.530(3) 1 d . U P A 1
H56 H 0.096544 0.670910 0.433169 0.099 Uiso 0.530(3) 1 calc R . P A 1
N46A N 0.4747(3) 0.4171(6) 0.53731(10) 0.0353(9) Uani 0.470(3) 1 d . U P A 2
N9A N 0.5225(5) 0.7150(8) 0.60982(16) 0.0551(14) Uani 0.470(3) 1 d . . P A 2
C15A C 0.5372(4) 0.5984(6) 0.58169(12) 0.0574(11) Uani 0.470(3) 1 d . . P A 2
H15C H 0.609761 0.561031 0.584087 0.069 Uiso 0.470(3) 1 calc R . P A 2
H15D H 0.522459 0.661853 0.560958 0.069 Uiso 0.470(3) 1 calc R . P A 2
C17A C 0.4676(4) 0.4435(6) 0.58024(11) 0.0560(11) Uani 0.470(3) 1 d . . P A 2
H17C H 0.397564 0.469077 0.585010 0.067 Uiso 0.470(3) 1 calc R . P A 2
H17D H 0.497943 0.347979 0.593781 0.067 Uiso 0.470(3) 1 calc R . P A 2
C49A C 0.2139(4) 0.5941(8) 0.51214(13) 0.0482(12) Uani 0.470(3) 1 d . . P A -2
C51A C 0.2001(6) 0.7627(13) 0.5015(3) 0.103(3) Uani 0.470(3) 1 d . U P A -2
H51A H 0.255175 0.841123 0.504957 0.124 Uiso 0.470(3) 1 calc R . P A -2
C7A C 0.1006(7) 0.8145(16) 0.4851(3) 0.123(3) Uani 0.470(3) 1 d . U P A -2
H7AA H 0.089749 0.927257 0.477536 0.147 Uiso 0.470(3) 1 calc R . P A -2
C55A C 0.0211(5) 0.6977(13) 0.48064(14) 0.108(2) Uani 0.470(3) 1 d . U P A -2
H55A H -0.043480 0.729777 0.469061 0.129 Uiso 0.470(3) 1 calc R . P A -2
C56A C 0.0344(4) 0.5380(10) 0.49258(13) 0.0881(17) Uani 0.470(3) 1 d . U P A -2
H56A H -0.021982 0.461970 0.490554 0.106 Uiso 0.470(3) 1 calc R . P A -2
C12A C 0.1310(3) 0.4847(7) 0.50791(11) 0.0656(13) Uani 0.470(3) 1 d . U P A -2
H12A H 0.139669 0.371527 0.515507 0.079 Uiso 0.470(3) 1 calc R . P A -2
N48A N 0.3140(13) 0.556(2) 0.5320(3) 0.047(2) Uani 0.470(3) 1 d . U P A -2
H48A H 0.333685 0.601608 0.551216 0.057 Uiso 0.470(3) 1 calc R . P A -2
C47A C 0.3783(9) 0.4329(15) 0.51657(18) 0.0364(15) Uani 0.470(3) 1 d . U P A -2
O52A O 0.3414(18) 0.326(3) 0.4991(4) 0.053(3) Uani 0.470(3) 1 d . U P A -2
N12A N 0.6547(2) 0.7368(4) 0.69956(9) 0.0473(7) Uani 0.740(6) 1 d . . P A 2
N12B N 0.6836(8) 0.7711(12) 0.6877(2) 0.050(2) Uani 0.260(6) 1 d . . P A 1
C11A C 0.6386(8) 0.7334(11) 0.6530(2) 0.057(3) Uani 0.260(6) 1 d . . P A 1
H11C H 0.685551 0.657079 0.643188 0.069 Uiso 0.260(6) 1 calc R . P A 1
H11D H 0.632711 0.840003 0.640332 0.069 Uiso 0.260(6) 1 calc R . P A 1
C10A C 0.5312(7) 0.6493(10) 0.65068(19) 0.057(3) Uani 0.260(6) 1 d . . P A 1
H10C H 0.537410 0.527965 0.656594 0.068 Uiso 0.260(6) 1 calc R . P A 1
H10D H 0.488523 0.706334 0.665318 0.068 Uiso 0.260(6) 1 calc R . P A 1
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
C1 N7 H7 116.3 . . ?
C8 N7 H7 116.3 . . ?
C8 N7 C1 127.33(16) . . ?
C14 N15 H15 120.2 . . ?
C16 N15 H15 120.2 . . ?
C16 N15 C14 119.67(16) . . ?
C16 N18 H18 117.0 . . ?
C16 N18 C29 126.01(15) . . ?
C29 N18 H18 117.0 . . ?
C19 N21 H21 116.6 . . ?
C19 N21 C23 126.83(16) . . ?
C23 N21 H21 116.6 . . ?
C35 N41 H41 116.5 . . ?
C42 N41 H41 116.5 . . ?
C42 N41 C35 126.99(15) . . ?
C42 N43 H43 120.0 . . ?
C42 N43 C44 119.91(15) . . ?
C44 N43 H43 120.0 . . ?
C45 N46 C17 104.9(3) . . ?
C47 N46 C17 111.9(6) . . ?
C47 N46 C45 118.0(5) . . ?
C47 N48 H48 110.3 . . ?
C47 N48 C49 139.4(11) . . ?
C49 N48 H48 110.3 . . ?
C2 C1 N7 125.44(17) . . ?
C2 C1 C6 118.46(17) . . ?
C6 C1 N7 116.10(16) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.89(19) . . ?
C5 C6 H6 119.6 . . ?
C51 C7 H7A 119.1 . . ?
C55 C7 H7A 119.1 . . ?
C55 C7 C51 121.7(5) . . ?
O22 C8 N7 122.71(18) . . ?
O22 C8 N9 118.5(3) . . ?
O22 C8 N9A 121.5(3) . . ?
N7 C8 N9 117.6(3) . . ?
N7 C8 N9A 113.3(3) . . ?
C8 N9 C15 119.4(5) . . ?
C8 N9 C10A 120.6(5) . . ?
C10A N9 C15 116.4(5) . . ?
H10A C10 H10B 106.9 . . ?
C11 C10 H10A 107.3 . . ?
C11 C10 H10B 107.3 . . ?
N9A C10 H10A 107.3 . . ?
N9A C10 H10B 107.3 . . ?
N9A C10 C11 120.1(4) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N12A C11 C10 113.2(3) . . ?
N12A C11 H11A 108.9 . . ?
N12A C11 H11B 108.9 . . ?
C49 C12 H12 120.0 . . ?
C49 C12 C56 120.0(4) . . ?
C56 C12 H12 120.0 . . ?
H13C C13 H13D 107.2 . . ?
H13A C13 H13B 110.6 . . ?
C14 C13 H13C 107.9 . . ?
C14 C13 H13D 107.9 . . ?
C14 C13 H13A 113.3 . . ?
C14 C13 H13B 113.3 . . ?
C14 C13 N12B 91.9(5) . . ?
N12A C13 H13C 107.9 . . ?
N12A C13 H13D 107.9 . . ?
N12A C13 C14 117.5(2) . . ?
N12B C13 H13A 113.3 . . ?
N12B C13 H13B 113.3 . . ?
N15 C14 C13 111.39(17) . . ?
N15 C14 H14A 109.3 . . ?
N15 C14 H14B 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N9 C15 H15A 108.8 . . ?
N9 C15 H15B 108.8 . . ?
N9 C15 C17 113.7(4) . . ?
H15A C15 H15B 107.7 . . ?
C17 C15 H15A 108.8 . . ?
C17 C15 H15B 108.8 . . ?
O17 C16 N15 121.49(15) . . ?
O17 C16 N18 122.53(15) . . ?
N15 C16 N18 115.97(16) . . ?
N46 C17 H17A 112.8 . . ?
N46 C17 H17B 112.8 . . ?
C15 C17 N46 94.6(3) . . ?
C15 C17 H17A 112.8 . . ?
C15 C17 H17B 112.8 . . ?
H17A C17 H17B 110.3 . . ?
O20 C19 N21 122.87(18) . . ?
O20 C19 N12A 122.15(19) . . ?
O20 C19 N12B 114.4(3) . . ?
N21 C19 N12A 114.7(2) . . ?
N21 C19 N12B 118.3(3) . . ?
C24 C23 N21 116.52(18) . . ?
C28 C23 N21 124.27(17) . . ?
C28 C23 C24 119.21(19) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 120.4 . . ?
C27 C28 C23 119.3(2) . . ?
C27 C28 H28 120.4 . . ?
C30 C29 N18 122.68(16) . . ?
C30 C29 C34 119.37(16) . . ?
C34 C29 N18 117.93(16) . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.24(18) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(2) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.51(18) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.95(18) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.80(18) . . ?
C33 C34 H34 119.6 . . ?
C36 C35 N41 118.23(17) . . ?
C40 C35 N41 124.01(17) . . ?
C40 C35 C36 117.76(19) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.9(2) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.5(2) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.9(2) . . ?
C40 C39 H39 119.0 . . ?
C35 C40 C39 119.62(19) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
O54 C42 N41 123.70(17) . . ?
O54 C42 N43 121.99(17) . . ?
N43 C42 N41 114.29(15) . . ?
N43 C44 H44A 109.5 . . ?
N43 C44 H44B 109.5 . . ?
N43 C44 C45 110.90(16) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
N46 C45 H45A 111.4 . . ?
N46 C45 H45B 111.4 . . ?
C44 C45 N46 101.8(2) . . ?
C44 C45 H45A 111.4 . . ?
C44 C45 H45B 111.4 . . ?
C44 C45 H45C 106.0 . . ?
C44 C45 H45D 106.0 . . ?
H45A C45 H45B 109.3 . . ?
H45C C45 H45D 106.3 . . ?
N46A C45 C44 125.2(2) . . ?
N46A C45 H45C 106.0 . . ?
N46A C45 H45D 106.0 . . ?
N46 C47 O52 119.1(12) . . ?
N46 C47 N48 124.6(10) . . ?
N48 C47 O52 112.2(11) . . ?
C12 C49 N48 121.8(6) . . ?
C51 C49 N48 121.7(6) . . ?
C51 C49 C12 115.7(5) . . ?
C7 C51 H51 119.0 . . ?
C49 C51 C7 121.9(5) . . ?
C49 C51 H51 119.0 . . ?
C7 C55 H55 121.6 . . ?
C56 C55 C7 116.9(5) . . ?
C56 C55 H55 121.6 . . ?
C12 C56 H56 118.6 . . ?
C55 C56 C12 122.7(4) . . ?
C55 C56 H56 118.6 . . ?
C45 N46A C17A 106.8(3) . . ?
C47A N46A C45 116.9(6) . . ?
C47A N46A C17A 114.6(5) . . ?
C8 N9A C15A 116.9(5) . . ?
C10 N9A C8 123.7(5) . . ?
C10 N9A C15A 119.3(5) . . ?
N9A C15A H15C 109.2 . . ?
N9A C15A H15D 109.2 . . ?
N9A C15A C17A 112.2(5) . . ?
H15C C15A H15D 107.9 . . ?
C17A C15A H15C 109.2 . . ?
C17A C15A H15D 109.2 . . ?
N46A C17A H17C 113.5 . . ?
N46A C17A H17D 113.5 . . ?
C15A C17A N46A 91.1(3) . . ?
C15A C17A H17C 113.5 . . ?
C15A C17A H17D 113.5 . . ?
H17C C17A H17D 110.8 . . ?
C51A C49A N48A 115.7(9) . . ?
C12A C49A C51A 119.1(6) . . ?
C12A C49A N48A 124.4(8) . . ?
C49A C51A H51A 120.5 . . ?
C49A C51A C7A 119.0(9) . . ?
C7A C51A H51A 120.5 . . ?
C51A C7A H7AA 120.3 . . ?
C55A C7A C51A 119.3(9) . . ?
C55A C7A H7AA 120.3 . . ?
C7A C55A H55A 119.6 . . ?
C56A C55A C7A 120.8(6) . . ?
C56A C55A H55A 119.6 . . ?
C55A C56A H56A 119.8 . . ?
C55A C56A C12A 120.5(6) . . ?
C12A C56A H56A 119.8 . . ?
C49A C12A C56A 121.1(6) . . ?
C49A C12A H12A 119.4 . . ?
C56A C12A H12A 119.4 . . ?
C49A N48A H48A 123.0 . . ?
C49A N48A C47A 113.9(10) . . ?
C47A N48A H48A 123.0 . . ?
N46A C47A N48A 107.8(9) . . ?
O52A C47A N46A 124.1(16) . . ?
O52A C47A N48A 121.7(16) . . ?
C13 N12A C11 120.0(2) . . ?
C19 N12A C11 115.6(2) . . ?
C19 N12A C13 123.5(2) . . ?
C19 N12B C13 108.2(6) . . ?
C11A N12B C13 126.9(6) . . ?
C11A N12B C19 120.5(6) . . ?
N12B C11A H11C 109.2 . . ?
N12B C11A H11D 109.2 . . ?
N12B C11A C10A 112.1(8) . . ?
H11C C11A H11D 107.9 . . ?
C10A C11A H11C 109.2 . . ?
C10A C11A H11D 109.2 . . ?
N9 C10A C11A 104.5(7) . . ?
N9 C10A H10C 110.8 . . ?
N9 C10A H10D 110.8 . . ?
C11A C10A H10C 110.8 . . ?
C11A C10A H10D 110.8 . . ?
H10C C10A H10D 108.9 . . ?
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
O17 C16 1.243(2) . ?
O20 C19 1.232(2) . ?
O22 C8 1.231(2) . ?
O52 C47 1.387(18) . ?
O54 C42 1.227(2) . ?
N7 H7 0.8600 . ?
N7 C1 1.410(2) . ?
N7 C8 1.365(2) . ?
N15 H15 0.8600 . ?
N15 C14 1.455(2) . ?
N15 C16 1.343(2) . ?
N18 H18 0.8600 . ?
N18 C16 1.360(2) . ?
N18 C29 1.417(2) . ?
N21 H21 0.8600 . ?
N21 C19 1.364(2) . ?
N21 C23 1.409(2) . ?
N41 H41 0.8600 . ?
N41 C35 1.408(2) . ?
N41 C42 1.375(2) . ?
N43 H43 0.8600 . ?
N43 C42 1.353(2) . ?
N43 C44 1.455(2) . ?
N46 C17 1.647(5) . ?
N46 C45 1.521(5) . ?
N46 C47 1.314(11) . ?
N48 H48 0.8600 . ?
N48 C47 1.37(2) . ?
N48 C49 1.390(13) . ?
C1 C2 1.381(3) . ?
C1 C6 1.392(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9300 . ?
C7 C51 1.364(9) . ?
C7 C55 1.357(8) . ?
C8 N9 1.367(7) . ?
C8 N9A 1.444(7) . ?
N9 C15 1.439(7) . ?
N9 C10A 1.412(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.526(5) . ?
C10 N9A 1.443(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N12A 1.458(4) . ?
C12 H12 0.9300 . ?
C12 C49 1.384(6) . ?
C12 C56 1.389(6) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.535(3) . ?
C13 N12A 1.449(3) . ?
C13 N12B 1.582(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C17 1.527(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 N12A 1.370(4) . ?
C19 N12B 1.483(9) . ?
C23 C24 1.388(3) . ?
C23 C28 1.385(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(3) . ?
C29 C34 1.389(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(3) . ?
C35 C40 1.379(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.362(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.366(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.500(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C45 H45D 0.9700 . ?
C45 N46A 1.474(5) . ?
C49 C51 1.342(8) . ?
C51 H51 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.302(7) . ?
C56 H56 0.9300 . ?
N46A C17A 1.769(6) . ?
N46A C47A 1.405(11) . ?
N9A C15A 1.488(8) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C17A 1.494(7) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C49A C51A 1.378(9) . ?
C49A C12A 1.355(7) . ?
C49A N48A 1.453(14) . ?
C51A H51A 0.9300 . ?
C51A C7A 1.416(12) . ?
C7A H7AA 0.9300 . ?
C7A C55A 1.359(14) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.330(11) . ?
C56A H56A 0.9300 . ?
C56A C12A 1.375(7) . ?
C12A H12A 0.9300 . ?
N48A H48A 0.8600 . ?
N48A C47A 1.46(2) . ?
C47A O52A 1.15(3) . ?
N12B C11A 1.476(13) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C10A 1.520(15) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
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
O20 C19 N12A C11 -3.4(4) . . . . ?
O20 C19 N12A C13 165.6(3) . . . . ?
O20 C19 N12B C13 -166.0(4) . . . . ?
O20 C19 N12B C11A -8.0(11) . . . . ?
O22 C8 N9 C15 6.2(7) . . . . ?
O22 C8 N9 C10A -151.6(6) . . . . ?
O22 C8 N9A C10 -178.7(4) . . . . ?
O22 C8 N9A C15A 0.0(7) . . . . ?
N7 C1 C2 C3 179.0(2) . . . . ?
N7 C1 C6 C5 -178.72(18) . . . . ?
N7 C8 N9 C15 174.0(4) . . . . ?
N7 C8 N9 C10A 16.1(8) . . . . ?
N7 C8 N9A C10 18.6(7) . . . . ?
N7 C8 N9A C15A -162.7(4) . . . . ?
N18 C29 C30 C31 179.95(19) . . . . ?
N18 C29 C34 C33 -178.59(16) . . . . ?
N21 C19 N12A C11 170.3(2) . . . . ?
N21 C19 N12A C13 -20.7(4) . . . . ?
N21 C19 N12B C13 36.8(8) . . . . ?
N21 C19 N12B C11A -165.1(7) . . . . ?
N21 C23 C24 C25 179.6(2) . . . . ?
N21 C23 C28 C27 179.6(2) . . . . ?
N41 C35 C36 C37 178.9(3) . . . . ?
N41 C35 C40 C39 -178.4(2) . . . . ?
N43 C44 C45 N46 -165.1(2) . . . . ?
N43 C44 C45 N46A -168.8(2) . . . . ?
N48 C49 C51 C7 176.1(10) . . . . ?
C1 N7 C8 O22 -1.6(4) . . . . ?
C1 N7 C8 N9 -168.8(3) . . . . ?
C1 N7 C8 N9A 160.9(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C7 C55 C56 C12 5.9(10) . . . . ?
C8 N7 C1 C2 4.1(3) . . . . ?
C8 N7 C1 C6 -176.0(2) . . . . ?
C8 N9 C15 C17 66.8(6) . . . . ?
C8 N9 C10A C11A -93.1(7) . . . . ?
C8 N9A C15A C17A -70.0(6) . . . . ?
N9 C15 C17 N46 -160.1(4) . . . . ?
C10 C11 N12A C13 -94.8(3) . . . . ?
C10 C11 N12A C19 74.6(4) . . . . ?
C10 N9A C15A C17A 108.8(5) . . . . ?
C11 C10 N9A C8 64.2(6) . . . . ?
C11 C10 N9A C15A -114.5(5) . . . . ?
C12 C49 C51 C7 5.7(12) . . . . ?
C13 N12B C11A C10A 85.3(10) . . . . ?
C14 N15 C16 O17 -6.4(3) . . . . ?
C14 N15 C16 N18 174.57(17) . . . . ?
C14 C13 N12A C11 100.4(3) . . . . ?
C14 C13 N12A C19 -68.2(4) . . . . ?
C14 C13 N12B C19 -114.0(6) . . . . ?
C14 C13 N12B C11A 89.7(10) . . . . ?
C15 N9 C10A C11A 108.3(6) . . . . ?
C16 N15 C14 C13 -71.8(2) . . . . ?
C16 N18 C29 C30 37.4(3) . . . . ?
C16 N18 C29 C34 -144.65(18) . . . . ?
C17 N46 C45 C44 134.4(2) . . . . ?
C17 N46 C47 O52 132.4(12) . . . . ?
C17 N46 C47 N48 -23.2(12) . . . . ?
C19 N21 C23 C24 -174.5(2) . . . . ?
C19 N21 C23 C28 5.6(3) . . . . ?
C19 N12B C11A C10A -68.3(11) . . . . ?
C23 N21 C19 O20 1.4(3) . . . . ?
C23 N21 C19 N12A -172.3(2) . . . . ?
C23 N21 C19 N12B 156.5(5) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C24 C23 C28 C27 -0.3(3) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C23 0.7(4) . . . . ?
C28 C23 C24 C25 -0.5(3) . . . . ?
C29 N18 C16 O17 -4.1(3) . . . . ?
C29 N18 C16 N15 174.89(17) . . . . ?
C29 C30 C31 C32 -1.7(3) . . . . ?
C30 C29 C34 C33 -0.6(3) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C31 C32 C33 C34 1.5(3) . . . . ?
C32 C33 C34 C29 -1.2(3) . . . . ?
C34 C29 C30 C31 2.0(3) . . . . ?
C35 N41 C42 O54 -15.4(4) . . . . ?
C35 N41 C42 N43 165.96(19) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C36 C35 C40 C39 1.8(4) . . . . ?
C36 C37 C38 C39 2.3(5) . . . . ?
C37 C38 C39 C40 -1.8(4) . . . . ?
C38 C39 C40 C35 -0.3(4) . . . . ?
C40 C35 C36 C37 -1.3(4) . . . . ?
C42 N41 C35 C36 -157.2(2) . . . . ?
C42 N41 C35 C40 23.0(3) . . . . ?
C42 N43 C44 C45 81.0(2) . . . . ?
C44 N43 C42 O54 1.1(3) . . . . ?
C44 N43 C42 N41 179.73(18) . . . . ?
C44 C45 N46A C17A 57.1(4) . . . . ?
C44 C45 N46A C47A -72.7(6) . . . . ?
C45 N46 C17 C15 -122.9(3) . . . . ?
C45 N46 C47 O52 10.5(15) . . . . ?
C45 N46 C47 N48 -145.1(10) . . . . ?
C45 N46A C17A C15A 111.3(3) . . . . ?
C45 N46A C47A N48A 157.6(9) . . . . ?
C45 N46A C47A O52A 5.5(16) . . . . ?
C47 N46 C17 C15 108.1(5) . . . . ?
C47 N46 C45 C44 -100.2(6) . . . . ?
C47 N48 C49 C12 -18(2) . . . . ?
C47 N48 C49 C51 171.7(15) . . . . ?
C49 N48 C47 O52 19(3) . . . . ?
C49 N48 C47 N46 176.2(13) . . . . ?
C49 C12 C56 C55 3.2(9) . . . . ?
C51 C7 C55 C56 -9.2(12) . . . . ?
C55 C7 C51 C49 3.4(14) . . . . ?
C56 C12 C49 N48 -179.3(9) . . . . ?
C56 C12 C49 C51 -8.8(9) . . . . ?
N9A C10 C11 N12A -159.1(4) . . . . ?
N9A C15A C17A N46A 156.4(4) . . . . ?
C17A N46A C47A N48A 31.6(12) . . . . ?
C17A N46A C47A O52A -120.5(14) . . . . ?
C49A C51A C7A C55A 0.6(15) . . . . ?
C49A N48A C47A N46A 176.1(9) . . . . ?
C49A N48A C47A O52A -31(2) . . . . ?
C51A C49A C12A C56A 1.4(9) . . . . ?
C51A C49A N48A C47A -116.1(13) . . . . ?
C51A C7A C55A C56A 2.8(14) . . . . ?
C7A C55A C56A C12A -4.1(10) . . . . ?
C55A C56A C12A C49A 2.0(8) . . . . ?
C12A C49A C51A C7A -2.7(12) . . . . ?
C12A C49A N48A C47A 74.0(13) . . . . ?
N48A C49A C51A C7A -173.1(9) . . . . ?
N48A C49A C12A C56A 170.9(7) . . . . ?
C47A N46A C17A C15A -117.6(6) . . . . ?
N12A C13 C14 N15 157.0(2) . . . . ?
N12B C13 C14 N15 163.2(3) . . . . ?
N12B C11A C10A N9 162.9(7) . . . . ?
C10A N9 C15 C17 -134.5(6) . . . . ?
