#------------------------------------------------------------------------------
#$Date: 2026-06-25 03:57:17 +0200 (Thu 25 de Jun de 2026) $
#$Revision: 306647 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/21/7252150.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_7252150
loop_
_publ_author_name
'Listkowski, Arkadiusz'
'Luboradzki, Roman'
'Gil, Michał'
'Gorski, Aleksander'
'Waluk, Jacek'
_publ_section_title
;
 A minor substituent modification leads to a large change in photophysics:
 9,20-dialkyl-substituted porphycenes
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D6CP01735E
_journal_year                    2026
_chemical_formula_moiety         'C32 H34 N4'
_chemical_formula_sum            'C32 H34 N4'
_chemical_formula_weight         474.654
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-01-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-04-10 deposited with the CCDC.	2026-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.9070(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1359(4)
_cell_length_b                   11.9187(3)
_cell_length_c                   12.2407(3)
_cell_measurement_reflns_used    5295
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      70.1230
_cell_measurement_theta_min      5.1980
_cell_volume                     2476.24(11)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  14.00   1.00   10.00    --    0.00  77.00 120.00   28
  2  ω    -30.00   6.00   1.00   10.00    --    0.00  77.00 -60.00   36
  3  ω     14.00  39.00   1.00   10.00    --    0.00  77.00 -60.00   25
  4  ω     37.00 125.00   1.00   20.00    --   54.00  37.00 -90.00   88
  5  ω     50.00  76.00   1.00   20.00    --   54.00-125.00  30.00   26
  6  ω    -15.00  74.00   1.00   20.00    --   54.00 -57.00 120.00   89
  7  ω     46.00 119.00   1.00   20.00    --   54.00  57.00   0.00   73
  8  ω     97.00 122.00   1.00   20.00    --   54.00  57.00 -90.00   25
  9  ω     87.00 134.00   1.00   27.50    --  108.00  50.00 -60.00   47
 10  ω     89.00 115.00   1.00   27.50    --  108.00  63.00  30.00   26
 11  ω     62.00  88.00   1.00   27.50    --  108.00-111.00 -30.00   26
 12  ω    104.00 129.00   1.00   27.50    --  108.00 -63.00  60.00   25
 13  ω    104.00 176.00   1.00   27.50    --  108.00  77.00-150.00   72
 14  ω    103.00 142.00   1.00   27.50    --  108.00  77.00-180.00   39
 15  ω    134.00 178.00   1.00   27.50    --  108.00 111.00 120.00   44
 16  ω     82.00 107.00   1.00   27.50    --  108.00 -37.00 -30.00   25
 17  ω     65.00 103.00   1.00   27.50    --  108.00 -63.00-180.00   38
 18  ω    114.00 177.00   1.00   27.50    --  108.00  50.00 150.00   63
 19  ω    119.00 151.00   1.00   27.50    --  108.00  37.00  60.00   32
 20  ω     36.00 106.00   1.00   27.50    --  108.00 -91.00 120.00   70
 21  ω     44.00 107.00   1.00   27.50    --  108.00 -37.00  90.00   63
 22  ω     50.00  88.00   1.00   27.50    --  108.00-111.00  30.00   38
 23  ω    105.00 145.00   1.00   27.50    --  108.00 111.00  90.00   40
 24  ω    109.00 134.00   1.00   27.50    --  108.00  63.00  90.00   25
 25  ω    102.00 131.00   1.00   27.50    --  108.00  50.00-180.00   29
 26  ω     75.00 125.00   1.00   27.50    --  108.00 -50.00 120.00   50
 27  ω     65.00 140.00   1.00   27.50    --  108.00 178.00-150.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0145589000
_diffrn_orient_matrix_UB_12      0.1040738000
_diffrn_orient_matrix_UB_13      -0.0748771000
_diffrn_orient_matrix_UB_21      -0.0880879000
_diffrn_orient_matrix_UB_22      -0.0303294000
_diffrn_orient_matrix_UB_23      -0.0244903000
_diffrn_orient_matrix_UB_31      -0.0164841000
_diffrn_orient_matrix_UB_32      0.0705191000
_diffrn_orient_matrix_UB_33      0.0996031000
_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  0.0356
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13270
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9970
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         69.96
_diffrn_reflns_theta_min         2.60
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62508
_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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       plate
_exptl_crystal_F_000             1018.978
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.2085
_refine_diff_density_min         -0.3507
_refine_diff_density_rms         0.0657
_refine_ls_d_res_high            0.8206
_refine_ls_d_res_low             16.9730
_refine_ls_goodness_of_fit_ref   1.0446
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    91
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0446
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0492P)²+0.5156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3904
_reflns_number_total             4679
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6cp01735e2.cif
_cod_data_source_block           AL1418_01
_cod_original_cell_volume        2476.23(9)
_cod_database_code               7252150
_chemical_oxdiff_formula         'C10 H10 N4'
_reflns_odcompleteness_completeness 92.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25) = Uanis(C26)
3. Others
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22c)=Sof(H22d)=Sof(C23A)=Sof(H23c)=
 Sof(H23d)=Sof(C24A)=Sof(H24c)=Sof(H24d)=Sof(C25A)=Sof(H25c)=Sof(H25d)=
 Sof(C26A)=Sof(H26c)=Sof(H26d)=1-FVAR(1)
 Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22a)=Sof(H22b)=Sof(C23)=Sof(H23a)=Sof(H23b)=
 Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(C25)=Sof(H25a)=Sof(H25b)=Sof(C26)=Sof(H26a)=
 Sof(H26b)=FVAR(1)
 Sof(H27a)=Sof(H30c)=Sof(H30d)=Sof(C28)=Sof(H28c)=Sof(H28d)=Sof(C29)=Sof(H29c)=
 Sof(H29d)=Sof(C31)=Sof(H31c)=Sof(H31d)=Sof(C32)=Sof(H32c)=Sof(H32d)=1-FVAR(2)
 Sof(H27)=Sof(H30a)=Sof(H30b)=Sof(C28A)=Sof(H28a)=Sof(H28b)=Sof(C29A)=
 Sof(H29a)=Sof(H29b)=Sof(C31A)=Sof(H31a)=Sof(H31b)=Sof(C32A)=Sof(H32a)=
 Sof(H32b)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C27(H27), C27(H27a), C21(H21), C21A(H21A)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C30(H30c,H30d), C22(H22a,H22b), C23(H23a,H23b), C24(H24a,
 H24b), C25(H25a,H25b), C26(H26a,H26b), C22A(H22c,H22d), C23A(H23c,H23d),
 C24A(H24c,H24d), C25A(H25c,H25d), C26A(H26c,H26d), C28A(H28a,H28b), C29A(H29a,
 H29b), C31A(H31a,H31b), C32A(H32a,H32b), C28(H28c,H28d), C29(H29c,H29d),
 C31(H31c,H31d), C32(H32c,H32d)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4a), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18)
;
_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 1.943
_oxdiff_exptl_absorpt_empirical_full_min 0.548
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
N1 N 0.59816(6) 0.44308(9) 0.11753(8) 0.0226(2) Uani 1.000000 . . .
N2 N 0.44306(6) 0.48786(9) 0.15395(8) 0.0205(2) Uani 1.000000 . . .
H2 H 0.4426(9) 0.4179(15) 0.1134(14) 0.038(5) Uiso 1.000000 . . .
N3 N 0.39896(6) 0.30257(9) 0.05379(8) 0.0210(2) Uani 1.000000 . . .
N4 N 0.55859(6) 0.26035(9) 0.00983(8) 0.0231(2) Uani 1.000000 . . .
H4 H 0.5601(10) 0.3323(16) 0.0522(15) 0.049(5) Uiso 1.000000 . . .
C1 C 0.72180(8) 0.36109(12) 0.06823(11) 0.0296(3) Uani 1.000000 . . .
H1 H 0.77679(8) 0.37593(12) 0.07917(11) 0.0355(4) Uiso 1.000000 R . .
C2 C 0.67776(7) 0.44208(12) 0.11789(10) 0.0254(3) Uani 1.000000 . . .
C3 C 0.71139(8) 0.54034(13) 0.17619(11) 0.0297(3) Uani 1.000000 . . .
H3 H 0.76566(8) 0.55968(13) 0.18891(11) 0.0356(4) Uiso 1.000000 R . .
C4 C 0.65134(8) 0.59962(12) 0.20928(10) 0.0265(3) Uani 1.000000 . . .
H4a H 0.65498(8) 0.66835(12) 0.24896(10) 0.0318(3) Uiso 1.000000 R . .
C5 C 0.58068(7) 0.53677(11) 0.17178(10) 0.0216(3) Uani 1.000000 . . .
C6 C 0.50282(7) 0.55979(10) 0.18882(10) 0.0210(3) Uani 1.000000 . . .
C7 C 0.47097(8) 0.64894(11) 0.24699(10) 0.0233(3) Uani 1.000000 . . .
H7 H 0.49905(8) 0.71173(11) 0.28014(10) 0.0279(3) Uiso 1.000000 R . .
C8 C 0.39243(8) 0.62707(11) 0.24607(10) 0.0242(3) Uani 1.000000 . . .
H8 H 0.35614(8) 0.67217(11) 0.27862(10) 0.0291(3) Uiso 1.000000 R . .
C9 C 0.37456(7) 0.52383(10) 0.18719(10) 0.0215(3) Uani 1.000000 . . .
C10 C 0.30174(7) 0.46841(11) 0.17029(10) 0.0239(3) Uani 1.000000 . . .
H10 H 0.26155(7) 0.50684(11) 0.20149(10) 0.0287(3) Uiso 1.000000 R . .
C11 C 0.27570(7) 0.36888(11) 0.11745(10) 0.0236(3) Uani 1.000000 . . .
C12 C 0.31983(7) 0.29383(11) 0.05968(10) 0.0223(3) Uani 1.000000 . . .
C13 C 0.28976(8) 0.19515(11) -0.00114(11) 0.0269(3) Uani 1.000000 . . .
H13 H 0.23688(8) 0.16906(11) -0.01011(11) 0.0323(3) Uiso 1.000000 R . .
C14 C 0.35071(8) 0.14699(11) -0.04280(11) 0.0274(3) Uani 1.000000 . . .
H14 H 0.34894(8) 0.08128(11) -0.08701(11) 0.0329(3) Uiso 1.000000 R . .
C15 C 0.41875(8) 0.21492(10) -0.00692(10) 0.0227(3) Uani 1.000000 . . .
C16 C 0.49634(8) 0.19398(11) -0.02704(10) 0.0237(3) Uani 1.000000 . . .
C17 C 0.52467(9) 0.10170(11) -0.08412(11) 0.0287(3) Uani 1.000000 . . .
H17 H 0.49397(9) 0.04185(11) -0.11859(11) 0.0345(4) Uiso 1.000000 R . .
C18 C 0.60387(9) 0.11513(12) -0.08017(11) 0.0313(3) Uani 1.000000 . . .
H18 H 0.63831(9) 0.06596(12) -0.11164(11) 0.0375(4) Uiso 1.000000 R . .
C19 C 0.62654(8) 0.21638(11) -0.02028(11) 0.0269(3) Uani 1.000000 . . .
C20 C 0.70222(8) 0.26394(12) 0.00655(11) 0.0303(3) Uani 1.000000 . . .
C27 C 0.18942(8) 0.33706(12) 0.12087(12) 0.0291(3) Uani 1.000000 . . .
H27 H 0.18689(8) 0.25431(12) 0.10739(12) 0.0349(4) Uiso 0.61(2) R P 1
H27a H 0.18162(8) 0.25947(12) 0.09023(12) 0.0349(4) Uiso 0.39(2) R P 4
C30 C 0.02239(9) 0.36206(19) 0.14858(16) 0.0538(5) Uani 1.000000 . . .
H30a H 0.02254(9) 0.44310(19) 0.16634(16) 0.0646(6) Uiso 0.61(2) R P 1
H30b H -0.03162(9) 0.33249(19) 0.14841(16) 0.0646(6) Uiso 0.61(2) R P 1
H30c H 0.00927(9) 0.43626(19) 0.17753(16) 0.0646(6) Uiso 0.39(2) R P 4
H30d H -0.02685(9) 0.31754(19) 0.13910(16) 0.0646(6) Uiso 0.39(2) R P 4
C21 C 0.7880(5) 0.2165(7) -0.0062(7) 0.0329(10) Uani 0.248(3) . P 1
H21 H 0.8280(5) 0.2736(7) 0.0240(7) 0.0395(12) Uiso 0.248(3) R P 1
C22 C 0.8043(15) 0.112(2) 0.0560(18) 0.0329(10) Uani 0.248(3) . P 1
H22a H 0.8077(15) 0.128(2) 0.1359(18) 0.0395(12) Uiso 0.248(3) R P 1
H22b H 0.7603(15) 0.058(2) 0.0358(18) 0.0395(12) Uiso 0.248(3) R P 1
C23 C 0.8827(4) 0.0564(6) 0.0322(6) 0.0329(10) Uani 0.248(3) . P 1
H23a H 0.9277(4) 0.1036(6) 0.0639(6) 0.0395(12) Uiso 0.248(3) R P 1
H23b H 0.8885(4) -0.0181(6) 0.0683(6) 0.0395(12) Uiso 0.248(3) R P 1
C24 C 0.8840(4) 0.0426(6) -0.0920(5) 0.0329(10) Uani 0.248(3) . P 1
H24a H 0.9361(4) 0.0134(6) -0.1049(5) 0.0395(12) Uiso 0.248(3) R P 1
H24b H 0.8435(4) -0.0127(6) -0.1219(5) 0.0395(12) Uiso 0.248(3) R P 1
C25 C 0.8684(5) 0.1532(7) -0.1522(7) 0.0329(10) Uani 0.248(3) . P 1
H25a H 0.8670(5) 0.1408(7) -0.2324(7) 0.0395(12) Uiso 0.248(3) R P 1
H25b H 0.9120(5) 0.2059(7) -0.1278(7) 0.0395(12) Uiso 0.248(3) R P 1
C26 C 0.7902(3) 0.2055(5) -0.1304(5) 0.0329(10) Uani 0.248(3) . P 1
H26a H 0.7841(3) 0.2805(5) -0.1653(5) 0.0395(12) Uiso 0.248(3) R P 1
H26b H 0.7459(3) 0.1579(5) -0.1637(5) 0.0395(12) Uiso 0.248(3) R P 1
C21A C 0.76485(12) 0.19527(18) -0.04272(18) 0.0256(5) Uani 0.752(3) . P 2
H21A H 0.73730(12) 0.15528(18) -0.10884(18) 0.0308(5) Uiso 0.752(3) R P 2
C22A C 0.8022(4) 0.1044(6) 0.0384(4) 0.0284(9) Uani 0.752(3) . P 2
H22c H 0.8310(4) 0.1410(6) 0.1046(4) 0.0341(10) Uiso 0.752(3) R P 2
H22d H 0.7602(4) 0.0572(6) 0.0623(4) 0.0341(10) Uiso 0.752(3) R P 2
C23A C 0.85867(13) 0.03112(18) -0.0156(2) 0.0369(5) Uani 0.752(3) . P 2
H23c H 0.88415(13) -0.02338(18) 0.0391(2) 0.0443(7) Uiso 0.752(3) R P 2
H23d H 0.82868(13) -0.01169(18) -0.0768(2) 0.0443(7) Uiso 0.752(3) R P 2
C24A C 0.92212(11) 0.10117(18) -0.06031(19) 0.0358(5) Uani 0.752(3) . P 2
H24c H 0.95662(11) 0.13611(18) 0.00197(19) 0.0430(7) Uiso 0.752(3) R P 2
H24d H 0.95506(11) 0.05169(18) -0.10016(19) 0.0430(7) Uiso 0.752(3) R P 2
C25A C 0.88530(13) 0.1925(2) -0.1381(2) 0.0342(5) Uani 0.752(3) . P 2
H25c H 0.92751(13) 0.2394(2) -0.1621(2) 0.0410(6) Uiso 0.752(3) R P 2
H25d H 0.85562(13) 0.1574(2) -0.2045(2) 0.0410(6) Uiso 0.752(3) R P 2
C26A C 0.82973(11) 0.26680(16) -0.08198(16) 0.0297(5) Uani 0.752(3) . P 2
H26c H 0.80580(11) 0.32434(16) -0.13456(16) 0.0356(6) Uiso 0.752(3) R P 2
H26d H 0.85984(11) 0.30577(16) -0.01824(16) 0.0356(6) Uiso 0.752(3) R P 2
C28A C 0.1333(7) 0.3857(9) 0.0327(10) 0.0386(19) Uani 0.61(2) . P 1
H28a H 0.1328(7) 0.4682(9) 0.0417(10) 0.046(2) Uiso 0.61(2) R P 1
H28b H 0.1510(7) 0.3690(9) -0.0392(10) 0.046(2) Uiso 0.61(2) R P 1
C29A C 0.0516(5) 0.3418(9) 0.0321(6) 0.0457(17) Uani 0.61(2) . P 1
H29a H 0.0506(5) 0.2605(9) 0.0154(6) 0.055(2) Uiso 0.61(2) R P 1
H29b H 0.0155(5) 0.3801(9) -0.0263(6) 0.055(2) Uiso 0.61(2) R P 1
C31A C 0.0812(7) 0.2985(10) 0.2325(6) 0.045(3) Uani 0.61(2) . P 1
H31a H 0.0640(7) 0.3010(10) 0.3064(6) 0.054(3) Uiso 0.61(2) R P 1
H31b H 0.0846(7) 0.2190(10) 0.2101(6) 0.054(3) Uiso 0.61(2) R P 1
C32A C 0.1588(7) 0.3538(11) 0.2351(8) 0.041(2) Uani 0.61(2) . P 1
H32a H 0.1968(7) 0.3210(11) 0.2948(8) 0.049(3) Uiso 0.61(2) R P 1
H32b H 0.1537(7) 0.4349(11) 0.2503(8) 0.049(3) Uiso 0.61(2) R P 1
C28 C 0.1317(10) 0.4191(13) 0.0424(16) 0.034(3) Uani 0.39(2) . P 4
H28c H 0.1383(10) 0.4973(13) 0.0694(16) 0.041(3) Uiso 0.39(2) R P 4
H28d H 0.1451(10) 0.4165(13) -0.0338(16) 0.041(3) Uiso 0.39(2) R P 4
C29 C 0.0433(8) 0.3798(14) 0.0431(13) 0.054(3) Uani 0.39(2) . P 4
H29c H 0.0347(8) 0.3092(14) 0.0004(13) 0.065(4) Uiso 0.39(2) R P 4
H29d H 0.0077(8) 0.4373(14) 0.0049(13) 0.065(4) Uiso 0.39(2) R P 4
C31 C 0.0766(11) 0.3075(15) 0.2345(11) 0.051(5) Uani 0.39(2) . P 4
H31c H 0.0629(11) 0.3306(15) 0.3071(11) 0.061(6) Uiso 0.39(2) R P 4
H31d H 0.0687(11) 0.2254(15) 0.2280(11) 0.061(6) Uiso 0.39(2) R P 4
C32 C 0.1707(10) 0.3344(15) 0.2322(14) 0.035(3) Uani 0.39(2) . P 4
H32c H 0.2030(10) 0.2761(15) 0.2746(14) 0.042(3) Uiso 0.39(2) R P 4
H32d H 0.1840(10) 0.4077(15) 0.2680(14) 0.042(3) Uiso 0.39(2) R P 4
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
C5 N1 C2 107.12(11) . . ?
C6 N2 H2 131.0(10) . . ?
C9 N2 H2 118.5(10) . . ?
C9 N2 C6 110.52(11) . . ?
C15 N3 C12 107.14(11) . . ?
C16 N4 H4 129.5(10) . . ?
C19 N4 H4 120.3(10) . . ?
C19 N4 C16 110.23(11) . . ?
C2 C1 H1 112.97(8) . . ?
C20 C1 H1 112.97(8) . . ?
C20 C1 C2 134.07(13) . . ?
C1 C2 N1 126.71(13) . . ?
C3 C2 N1 108.93(12) . . ?
C3 C2 C1 124.35(12) . . ?
H3 C3 C2 126.22(7) . . ?
C4 C3 C2 107.56(12) . . ?
C4 C3 H3 126.22(8) . . ?
H4a C4 C3 127.10(8) . . ?
C5 C4 C3 105.81(12) . . ?
C5 C4 H4a 127.10(8) . . ?
C4 C5 N1 110.58(11) . . ?
C6 C5 N1 120.83(11) . . ?
C6 C5 C4 128.55(12) . . ?
C5 C6 N2 121.34(11) . . ?
C7 C6 N2 107.62(11) . . ?
C7 C6 C5 130.90(12) . . ?
H7 C7 C6 126.37(7) . . ?
C8 C7 C6 107.27(11) . . ?
C8 C7 H7 126.37(8) . . ?
H8 C8 C7 126.02(8) . . ?
C9 C8 C7 107.96(11) . . ?
C9 C8 H8 126.02(7) . . ?
C8 C9 N2 106.62(11) . . ?
C10 C9 N2 126.39(12) . . ?
C10 C9 C8 126.96(11) . . ?
H10 C10 C9 113.16(7) . . ?
C11 C10 C9 133.69(12) . . ?
C11 C10 H10 113.16(7) . . ?
C12 C11 C10 127.45(12) . . ?
C27 C11 C10 116.49(11) . . ?
C27 C11 C12 116.05(12) . . ?
C11 C12 N3 125.16(12) . . ?
C13 C12 N3 108.61(11) . . ?
C13 C12 C11 126.23(12) . . ?
H13 C13 C12 126.27(7) . . ?
C14 C13 C12 107.46(12) . . ?
C14 C13 H13 126.27(8) . . ?
H14 C14 C13 126.82(8) . . ?
C15 C14 C13 106.37(12) . . ?
C15 C14 H14 126.82(7) . . ?
C14 C15 N3 110.42(11) . . ?
C16 C15 N3 123.21(12) . . ?
C16 C15 C14 126.34(12) . . ?
C15 C16 N4 123.89(11) . . ?
C17 C16 N4 107.98(12) . . ?
C17 C16 C15 128.10(13) . . ?
H17 C17 C16 126.35(8) . . ?
C18 C17 C16 107.31(12) . . ?
C18 C17 H17 126.35(8) . . ?
H18 C18 C17 125.82(8) . . ?
C19 C18 C17 108.36(12) . . ?
C19 C18 H18 125.82(8) . . ?
C18 C19 N4 106.12(12) . . ?
C20 C19 N4 124.76(13) . . ?
C20 C19 C18 129.10(12) . . ?
C19 C20 C1 127.07(12) . . ?
C21 C20 C1 101.0(3) . . ?
C21 C20 C19 131.4(3) . . ?
C21A C20 C1 121.62(14) . . ?
C21A C20 C19 111.31(14) . . ?
C21A C20 C21 22.3(3) . . ?
H27 C27 C11 105.05(8) . . ?
H27a C27 C11 107.35(8) . . ?
H27a C27 H27 12.9 . . ?
C28A C27 C11 114.9(5) . . ?
C28A C27 H27 105.1(4) . . ?
C28A C27 H27a 92.8(4) . . ?
C32A C27 C11 115.7(4) . . ?
C32A C27 H27 105.1(5) . . ?
C32A C27 H27a 114.0(4) . . ?
C32A C27 C28A 109.8(6) . . ?
C28 C27 C11 110.4(6) . . ?
C28 C27 H27 119.4(6) . . ?
C28 C27 H27a 107.4(6) . . ?
C28 C27 C28A 14.6(8) . . ?
C28 C27 C32A 101.6(8) . . ?
C32 C27 C11 111.8(6) . . ?
C32 C27 H27 97.1(7) . . ?
C32 C27 H27a 107.4(7) . . ?
C32 C27 C28A 119.8(8) . . ?
C32 C27 C32A 10.9(11) . . ?
C32 C27 C28 112.3(9) . . ?
H30b C30 H30a 108.8 . . ?
H30c C30 H30a 17.0 . . ?
H30c C30 H30b 93.5 . . ?
H30d C30 H30a 121.7 . . ?
H30d C30 H30b 13.5 . . ?
H30d C30 H30c 106.8 . . ?
C29A C30 H30a 110.7(4) . . ?
C29A C30 H30b 110.7(3) . . ?
C29A C30 H30c 124.8(4) . . ?
C29A C30 H30d 100.5(4) . . ?
C31A C30 H30a 110.7(4) . . ?
C31A C30 H30b 110.7(3) . . ?
C31A C30 H30c 111.2(5) . . ?
C31A C30 H30d 106.5(4) . . ?
C31A C30 C29A 105.4(6) . . ?
C29 C30 H30a 93.6(7) . . ?
C29 C30 H30b 114.1(6) . . ?
C29 C30 H30c 107.1(7) . . ?
C29 C30 H30d 107.1(7) . . ?
C29 C30 C29A 17.7(7) . . ?
C29 C30 C31A 117.6(7) . . ?
C31 C30 H30a 107.2(7) . . ?
C31 C30 H30b 110.2(6) . . ?
C31 C30 H30c 107.1(7) . . ?
C31 C30 H30d 107.1(7) . . ?
C31 C30 C29A 109.3(8) . . ?
C31 C30 C31A 4.3(10) . . ?
C31 C30 C29 120.9(9) . . ?
H21 C21 C20 108.4(3) . . ?
C22 C21 C20 111.2(11) . . ?
C22 C21 H21 108.4(9) . . ?
C26 C21 C20 106.0(5) . . ?
C26 C21 H21 108.4(4) . . ?
C26 C21 C22 114.3(10) . . ?
H22a C22 C21 109.3(8) . . ?
H22b C22 C21 109.3(9) . . ?
H22b C22 H22a 107.9 . . ?
C23 C22 C21 111.8(17) . . ?
C23 C22 H22a 109.3(8) . . ?
C23 C22 H22b 109.3(9) . . ?
H23a C23 C22 109.4(9) . . ?
H23b C23 C22 109.4(11) . . ?
H23b C23 H23a 108.0 . . ?
C24 C23 C22 111.2(10) . . ?
C24 C23 H23a 109.4(4) . . ?
C24 C23 H23b 109.4(4) . . ?
H24a C24 C23 109.4(3) . . ?
H24b C24 C23 109.4(4) . . ?
H24b C24 H24a 108.0 . . ?
C25 C24 C23 111.3(6) . . ?
C25 C24 H24a 109.4(4) . . ?
C25 C24 H24b 109.4(4) . . ?
H25a C25 C24 109.3(4) . . ?
H25b C25 C24 109.3(4) . . ?
H25b C25 H25a 107.9 . . ?
C26 C25 C24 111.7(6) . . ?
C26 C25 H25a 109.3(4) . . ?
C26 C25 H25b 109.3(4) . . ?
C25 C26 C21 110.4(6) . . ?
H26a C26 C21 109.6(4) . . ?
H26a C26 C25 109.6(4) . . ?
H26b C26 C21 109.6(4) . . ?
H26b C26 C25 109.6(4) . . ?
H26b C26 H26a 108.1 . . ?
H21A C21A C20 107.09(11) . . ?
C22A C21A C20 111.7(3) . . ?
C22A C21A H21A 107.1(2) . . ?
C26A C21A C20 113.78(16) . . ?
C26A C21A H21A 107.09(12) . . ?
C26A C21A C22A 109.7(3) . . ?
H22c C22A C21A 109.5(2) . . ?
H22d C22A C21A 109.5(3) . . ?
H22d C22A H22c 108.1 . . ?
C23A C22A C21A 110.8(4) . . ?
C23A C22A H22c 109.5(3) . . ?
C23A C22A H22d 109.5(3) . . ?
H23c C23A C22A 109.3(3) . . ?
H23d C23A C22A 109.3(3) . . ?
H23d C23A H23c 108.0 . . ?
C24A C23A C22A 111.6(3) . . ?
C24A C23A H23c 109.31(12) . . ?
C24A C23A H23d 109.31(15) . . ?
H24c C24A C23A 109.42(15) . . ?
H24d C24A C23A 109.42(12) . . ?
H24d C24A H24c 108.0 . . ?
C25A C24A C23A 111.08(17) . . ?
C25A C24A H24c 109.42(13) . . ?
C25A C24A H24d 109.42(11) . . ?
H25c C25A C24A 109.39(11) . . ?
H25d C25A C24A 109.39(13) . . ?
H25d C25A H25c 108.0 . . ?
C26A C25A C24A 111.21(18) . . ?
C26A C25A H25c 109.39(11) . . ?
C26A C25A H25d 109.39(12) . . ?
C25A C26A C21A 110.04(16) . . ?
H26c C26A C21A 109.65(11) . . ?
H26c C26A C25A 109.65(12) . . ?
H26d C26A C21A 109.65(12) . . ?
H26d C26A C25A 109.65(12) . . ?
H26d C26A H26c 108.2 . . ?
H28a C28A C27 109.1(4) . . ?
H28b C28A C27 109.1(5) . . ?
H28b C28A H28a 107.8 . . ?
C29A C28A C27 112.7(8) . . ?
C29A C28A H28a 109.1(4) . . ?
C29A C28A H28b 109.1(5) . . ?
C28A C29A C30 110.6(6) . . ?
H29a C29A C30 109.5(4) . . ?
H29a C29A C28A 109.5(4) . . ?
H29b C29A C30 109.5(3) . . ?
H29b C29A C28A 109.5(5) . . ?
H29b C29A H29a 108.1 . . ?
H31a C31A C30 110.2(4) . . ?
H31b C31A C30 110.2(5) . . ?
H31b C31A H31a 108.5 . . ?
C32A C31A C30 107.4(7) . . ?
C32A C31A H31a 110.2(5) . . ?
C32A C31A H31b 110.2(8) . . ?
C31A C32A C27 109.4(7) . . ?
H32a C32A C27 109.8(4) . . ?
H32a C32A C31A 109.8(5) . . ?
H32b C32A C27 109.8(5) . . ?
H32b C32A C31A 109.8(8) . . ?
H32b C32A H32a 108.2 . . ?
H28c C28 C27 109.9(6) . . ?
H28d C28 C27 109.9(7) . . ?
H28d C28 H28c 108.296845279(15) . . ?
C29 C28 C27 109.0(11) . . ?
C29 C28 H28c 109.9(6) . . ?
C29 C28 H28d 109.9(8) . . ?
C28 C29 C30 114.5(12) . . ?
H29c C29 C30 108.6(8) . . ?
H29c C29 C28 108.6(7) . . ?
H29d C29 C30 108.6(6) . . ?
H29d C29 C28 108.6(7) . . ?
H29d C29 H29c 107.6 . . ?
H31c C31 C30 108.4(7) . . ?
H31d C31 C30 108.4(7) . . ?
H31d C31 H31c 107.5 . . ?
C32 C31 C30 115.4(11) . . ?
C32 C31 H31c 108.4(8) . . ?
C32 C31 H31d 108.4(9) . . ?
C31 C32 C27 111.5(11) . . ?
H32c C32 C27 109.3(8) . . ?
H32c C32 C31 109.3(9) . . ?
H32d C32 C27 109.3(7) . . ?
H32d C32 C31 109.3(9) . . ?
H32d C32 H32c 107.97645873(2) . . ?
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 1.3635(16) . ?
N1 C5 1.3537(17) . ?
N2 H2 0.969(18) . ?
N2 C6 1.3586(16) . ?
N2 C9 1.3633(15) . ?
N3 C12 1.3717(16) . ?
N3 C15 1.3519(16) . ?
N4 H4 1.001(19) . ?
N4 C16 1.3545(17) . ?
N4 C19 1.3728(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.4132(19) . ?
C1 C20 1.398(2) . ?
C2 C3 1.449(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(2) . ?
C4 H4a 0.9500 . ?
C4 C5 1.4440(18) . ?
C5 C6 1.4055(18) . ?
C6 C7 1.4287(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3694(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.4376(18) . ?
C9 C10 1.4018(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3947(19) . ?
C11 C12 1.4210(18) . ?
C11 C27 1.5325(17) . ?
C12 C13 1.4482(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.352(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.4377(19) . ?
C15 C16 1.4075(18) . ?
C16 C17 1.4237(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.438(2) . ?
C19 C20 1.412(2) . ?
C20 C21 1.602(7) . ?
C20 C21A 1.537(2) . ?
C27 H27 1.0000 . ?
C27 H27a 1.0000 . ?
C27 C28A 1.463(12) . ?
C27 C32A 1.573(11) . ?
C27 C28 1.611(17) . ?
C27 C32 1.442(18) . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C30 H30c 0.9900 . ?
C30 H30d 0.9900 . ?
C30 C29A 1.593(8) . ?
C30 C31A 1.536(10) . ?
C30 C29 1.403(16) . ?
C30 C31 1.457(18) . ?
C21 H21 1.0000 . ?
C21 C22 1.47(3) . ?
C21 C26 1.532(10) . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C22 C23 1.56(3) . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C23 C24 1.534(9) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C24 C25 1.515(10) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 C26 1.534(9) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C21A H21A 1.0000 . ?
C21A C22A 1.547(8) . ?
C21A C26A 1.530(3) . ?
C22A H22c 0.9900 . ?
C22A H22d 0.9900 . ?
C22A C23A 1.521(7) . ?
C23A H23c 0.9900 . ?
C23A H23d 0.9900 . ?
C23A C24A 1.530(3) . ?
C24A H24c 0.9900 . ?
C24A H24d 0.9900 . ?
C24A C25A 1.525(3) . ?
C25A H25c 0.9900 . ?
C25A H25d 0.9900 . ?
C25A C26A 1.531(3) . ?
C26A H26c 0.9900 . ?
C26A H26d 0.9900 . ?
C28A H28a 0.9900 . ?
C28A H28b 0.9900 . ?
C28A C29A 1.493(15) . ?
C29A H29a 0.9900 . ?
C29A H29b 0.9900 . ?
C31A H31a 0.9900 . ?
C31A H31b 0.9900 . ?
C31A C32A 1.480(16) . ?
C32A H32a 0.9900 . ?
C32A H32b 0.9900 . ?
C28 H28c 0.9900 . ?
C28 H28d 0.9900 . ?
C28 C29 1.59(2) . ?
C29 H29c 0.9900 . ?
C29 H29d 0.9900 . ?
C31 H31c 0.9900 . ?
C31 H31d 0.9900 . ?
C31 C32 1.65(3) . ?
C32 H32c 0.9900 . ?
C32 H32d 0.9900 . ?
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 C1 C20 0.72(18) . . . . ?
N1 C2 C3 C4 -0.52(12) . . . . ?
N1 C5 C4 C3 -0.27(11) . . . . ?
N1 C5 C6 N2 1.61(14) . . . . ?
N1 C5 C6 C7 176.80(11) . . . . ?
N2 C6 C5 C4 -175.61(11) . . . . ?
N2 C6 C7 C8 0.52(11) . . . . ?
N2 C9 C8 C7 -0.52(11) . . . . ?
N2 C9 C10 C11 -1.39(17) . . . . ?
N3 C12 C11 C10 5.66(16) . . . . ?
N3 C12 C11 C27 -175.01(12) . . . . ?
N3 C12 C13 C14 -0.36(11) . . . . ?
N3 C15 C14 C13 -0.70(12) . . . . ?
N3 C15 C16 N4 -1.60(14) . . . . ?
N3 C15 C16 C17 176.24(12) . . . . ?
N4 C16 C15 C14 -179.26(12) . . . . ?
N4 C16 C17 C18 -0.06(11) . . . . ?
N4 C19 C18 C17 0.01(12) . . . . ?
N4 C19 C20 C1 0.87(16) . . . . ?
N4 C19 C20 C21 170.1(4) . . . . ?
N4 C19 C20 C21A -178.40(15) . . . . ?
C1 C2 N1 C5 -178.37(14) . . . . ?
C1 C2 C3 C4 178.23(14) . . . . ?
C1 C20 C19 C18 -177.78(13) . . . . ?
C1 C20 C21 C22 111.9(9) . . . . ?
C1 C20 C21 C26 -123.3(4) . . . . ?
C1 C20 C21A C22A 89.4(3) . . . . ?
C1 C20 C21A C26A -35.53(16) . . . . ?
C2 N1 C5 C4 -0.06(11) . . . . ?
C2 N1 C5 C6 -177.73(10) . . . . ?
C2 C1 C20 C19 -2.75(19) . . . . ?
C2 C1 C20 C21 -174.5(3) . . . . ?
C2 C1 C20 C21A 176.45(17) . . . . ?
C2 C3 C4 C5 0.46(12) . . . . ?
C3 C2 N1 C5 0.34(12) . . . . ?
C3 C2 C1 C20 -177.80(12) . . . . ?
C3 C4 C5 C6 177.18(10) . . . . ?
C4 C5 C6 C7 -0.42(17) . . . . ?
C5 C6 N2 C9 175.32(12) . . . . ?
C5 C6 C7 C8 -175.18(15) . . . . ?
C6 N2 C9 C8 0.86(11) . . . . ?
C6 N2 C9 C10 -177.09(10) . . . . ?
C6 C7 C8 C9 0.00(11) . . . . ?
C7 C6 N2 C9 -0.87(11) . . . . ?
C7 C8 C9 C10 177.42(10) . . . . ?
C8 C9 C10 C11 -178.93(12) . . . . ?
C9 C10 C11 C12 -2.18(19) . . . . ?
C9 C10 C11 C27 178.49(15) . . . . ?
C10 C11 C12 C13 -175.28(13) . . . . ?
C10 C11 C27 C28A 86.7(5) . . . . ?
C10 C11 C27 C32A -43.0(5) . . . . ?
C10 C11 C27 C28 71.6(7) . . . . ?
C10 C11 C27 C32 -54.1(8) . . . . ?
C11 C12 N3 C15 179.13(13) . . . . ?
C11 C12 C13 C14 -179.55(14) . . . . ?
C11 C27 C28A C29A 173.4(5) . . . . ?
C11 C27 C32A C31A -168.4(8) . . . . ?
C11 C27 C28 C29 177.1(8) . . . . ?
C11 C27 C32 C31 176.6(10) . . . . ?
C12 N3 C15 C14 0.46(11) . . . . ?
C12 N3 C15 C16 -177.53(10) . . . . ?
C12 C11 C27 C28A -92.7(5) . . . . ?
C12 C11 C27 C32A 137.6(5) . . . . ?
C12 C11 C27 C28 -107.8(7) . . . . ?
C12 C11 C27 C32 126.5(8) . . . . ?
C12 C13 C14 C15 0.62(11) . . . . ?
C13 C12 N3 C15 -0.07(11) . . . . ?
C13 C12 C11 C27 4.05(15) . . . . ?
C13 C14 C15 C16 177.22(10) . . . . ?
C14 C15 C16 C17 -1.43(16) . . . . ?
C15 C16 N4 C19 178.28(13) . . . . ?
C15 C16 C17 C18 -178.17(15) . . . . ?
C16 N4 C19 C18 -0.05(11) . . . . ?
C16 N4 C19 C20 -178.97(10) . . . . ?
C16 C17 C18 C19 0.03(12) . . . . ?
C17 C16 N4 C19 0.07(12) . . . . ?
C17 C18 C19 C20 178.86(11) . . . . ?
C18 C19 C20 C21 -8.5(4) . . . . ?
C18 C19 C20 C21A 2.94(16) . . . . ?
C19 C20 C21 C22 -59.4(9) . . . . ?
C19 C20 C21 C26 65.5(4) . . . . ?
C19 C20 C21A C22A -91.3(3) . . . . ?
C19 C20 C21A C26A 143.79(15) . . . . ?
C20 C21 C22 C23 172.6(9) . . . . ?
C20 C21 C26 C25 -176.4(5) . . . . ?
C20 C21A C22A C23A 175.1(3) . . . . ?
C20 C21A C26A C25A -175.35(18) . . . . ?
C27 C28A C29A C30 56.2(8) . . . . ?
C27 C32A C31A C30 -66.2(8) . . . . ?
C27 C28 C29 C30 49.2(12) . . . . ?
C27 C32 C31 C30 -39.8(13) . . . . ?
C21 C20 C21A C22A 65.5(9) . . . . ?
C21 C20 C21A C26A -59.4(8) . . . . ?
C21 C22 C23 C24 -52.4(15) . . . . ?
C21 C26 C25 C24 54.2(6) . . . . ?
C22 C21 C20 C21A -88.7(12) . . . . ?
C22 C21 C26 C25 -53.5(13) . . . . ?
C22 C23 C24 C25 54.3(12) . . . . ?
C23 C22 C21 C26 52.6(15) . . . . ?
C23 C24 C25 C26 -56.1(6) . . . . ?
C26 C21 C20 C21A 36.2(5) . . . . ?
C21A C22A C23A C24A 55.7(4) . . . . ?
C21A C26A C25A C24A -58.16(19) . . . . ?
C22A C21A C26A C25A 58.7(3) . . . . ?
C22A C23A C24A C25A -54.5(3) . . . . ?
C23A C22A C21A C26A -57.8(4) . . . . ?
C23A C24A C25A C26A 55.6(2) . . . . ?
C28A C27 C32A C31A 59.5(8) . . . . ?
C28A C27 C28 C29 66(5) . . . . ?
C28A C27 C32 C31 37.9(10) . . . . ?
C28A C29A C30 C31A -59.9(7) . . . . ?
C28A C29A C30 C29 75.7(14) . . . . ?
C28A C29A C30 C31 -58.0(10) . . . . ?
C29A C30 C31A C32A 65.3(7) . . . . ?
C29A C30 C29 C28 -93(3) . . . . ?
C29A C30 C31 C32 49.3(8) . . . . ?
C29A C28A C27 C32A -54.1(8) . . . . ?
C29A C28A C27 C28 -111.5(9) . . . . ?
C29A C28A C27 C32 -49.1(11) . . . . ?
C31A C30 C29 C28 -43.9(8) . . . . ?
C31A C30 C31 C32 75(13) . . . . ?
C31A C32A C27 C28 72.0(12) . . . . ?
C31A C32A C27 C32 -97.0(17) . . . . ?
C32A C27 C28 C29 -59.6(8) . . . . ?
C32A C27 C32 C31 63(5) . . . . ?
C32A C31A C30 C29 51.4(11) . . . . ?
C32A C31A C30 C31 -90(5) . . . . ?
C28 C27 C32 C31 51.9(11) . . . . ?
C28 C29 C30 C31 -40.8(14) . . . . ?
C29 C30 C31 C32 34.4(11) . . . . ?
C29 C28 C27 C32 -57.4(12) . . . . ?
