#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:13:12 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305395 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720568.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_7720568
loop_
_publ_author_name
'de Vere-Tucker, Matthew'
'Squire, Imogen'
'Tritto, Michelangelo'
'Anandkar, Rohil'
'Syeda, Tayyibah'
'Uthayan, Divia'
'Aguila, Gabrielle'
'Silva de Moraes, Lygia'
'Bakewell, Clare'
_publ_section_title
;
 Amidines: a deeper look at the archetypal pro-ligand.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4977
_journal_page_last               4987
_journal_paper_doi               10.1039/d6dt00276e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C30 H38 N2'
_chemical_formula_sum            'C30 H38 N2'
_chemical_formula_weight         426.62
_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     dual
_audit_creation_date             2026-01-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-30 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.176(5)
_cell_angle_beta                 107.648(6)
_cell_angle_gamma                106.388(7)
_cell_formula_units_Z            2
_cell_length_a                   10.8893(9)
_cell_length_b                   10.9235(7)
_cell_length_c                   12.1064(8)
_cell_measurement_reflns_used    3064
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.6040
_cell_measurement_theta_min      3.9530
_cell_volume                     1275.02(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  -8.00   1.00    1.40    --  -33.50  37.00-120.00   44
  2  ω      1.00  74.00   1.00    1.40    --   36.21 -99.00 -90.00   73
  3  ω    -27.00  26.00   1.00    1.40    --   36.21 -19.00-180.00   53
  4  ω     44.00 105.00   1.00    1.40    --   36.21  37.00 -30.00   61
  5  ω    -12.00  63.00   1.00    1.40    --   36.21 -77.00   0.00   75
  6  ω    -26.00  55.00   1.00    1.40    --   36.21 -37.00  30.00   81
  7  ω     62.00  99.00   1.00    1.40    --   36.21  57.00-180.00   37
  8  ω      2.00  71.00   1.00    1.40    --   36.21 -99.00 150.00   69
  9  ω     73.00 105.00   1.00    1.40    --   36.21 178.00-180.00   32
 10  ω     92.00 118.00   1.00    5.61    --  108.00  45.00 -30.00   26
 11  ω     62.00 100.00   1.00    5.61    --  108.00-111.00-150.00   38
 12  ω     50.00 129.00   1.00    5.61    --  108.00 -30.00   0.00   79
 13  ω     68.00 103.00   1.00    5.61    --  108.00 -94.00  30.00   35
 14  ω     47.00 126.00   1.00    5.61    --  108.00 -61.00  60.00   79
 15  ω     76.00 101.00   1.00    5.61    --  108.00 -94.00  90.00   25
 16  ω     44.00 119.00   1.00    5.61    --  108.00 -45.00 150.00   75
 17  ω    125.00 172.00   1.00    5.61    --  108.00 111.00  60.00   47
 18  ω     77.00 104.00   1.00    5.61    --  108.00 -94.00 -60.00   27
 19  ω    139.00 175.00   1.00    5.61    --  108.00  61.00   0.00   36
 20  ω     46.00 123.00   1.00    5.61    --  108.00 -61.00 -60.00   77
 21  ω    128.00 176.00   1.00    5.61    --  108.00  45.00 -30.00   48
 22  ω     90.00 126.00   1.00    5.61    --  108.00  61.00   0.00   36
 23  ω    102.00 158.00   1.00    5.61    --  108.00  77.00 120.00   56
 24  ω     63.00 109.00   1.00    5.61    --  108.00-111.00 -90.00   46
 25  ω     45.00  72.00   1.00    5.61    --  108.00-111.00-180.00   27
 26  ω     70.00 177.00   1.00    5.61    --  108.00  15.00  90.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8430
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.108
_diffrn_reflns_theta_min         4.356
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       irregular
_exptl_crystal_F_000             464
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.277
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4895
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0501
_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)+(0.0512P)²+0.3089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3810
_reflns_number_total             4895
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00276e3.cif
_cod_data_source_block           dippdepAmpTolH_16
_cod_depositor_comments
'Adding full bibliography for 7720566--7720581.cif.'
_cod_original_cell_volume        1275.02(17)
_cod_database_code               7720568
_shelx_shelxl_version_number     2019/3
_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   0.878
_shelx_estimated_absorpt_t_min   0.779
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C17 \\sim C15-C17A
 with sigma of 0.02
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30) = Uanis(C30A)
Uanis(N1) = Uanis(C1)
Uanis(C16) = Uanis(C16A) = Uanis(C17A) = Uanis(C17)
4. Others
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(H1)=1-FVAR(2)
 Sof(H2)=FVAR(2)
 Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=1-FVAR(3)
 Sof(H15)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C15(H15), C15(H15A)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C29(H29C,H29D)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C7(H7), C3(H3), C4(H4), C6(H6), C13(H13), C12(H12), C11(H11),
 C25(H25), C23(H23), C24(H24)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C19(H19A,H19B,
 H19C), C17(H17A,H17B,H17C), C30(H30A,H30B,H30C), C16(H16A,H16B,H16C),
 C30A(H30D,H30E,H30F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.35811(14) 0.86852(12) 0.35364(12) 0.0329(2) Uani 1 1 d . . . . .
H1 H 0.428872 0.917194 0.418340 0.040 Uiso 0.43(3) 1 calc R U P A 4
N2 N 0.17328(16) 0.67459(13) 0.25561(13) 0.0428(4) Uani 1 1 d . . . . .
H2 H 0.158123 0.706417 0.191903 0.051 Uiso 0.57(3) 1 calc R U P A 3
C2 C 0.33122(15) 0.69969(14) 0.45976(14) 0.0300(3) Uani 1 1 d . . . . .
C7 C 0.33051(17) 0.57110(15) 0.45166(14) 0.0352(3) Uani 1 1 d . . . . .
H7 H 0.295521 0.510818 0.375453 0.042 Uiso 1 1 calc R U . . .
C1 C 0.28341(17) 0.74808(15) 0.35140(14) 0.0329(2) Uani 1 1 d . . . . .
C9 C 0.32221(16) 0.91809(14) 0.24977(14) 0.0318(3) Uani 1 1 d . . . . .
C3 C 0.38358(16) 0.78591(15) 0.57282(15) 0.0343(3) Uani 1 1 d . . . . .
H3 H 0.385349 0.874181 0.579912 0.041 Uiso 1 1 calc R U . . .
C4 C 0.43297(17) 0.74446(16) 0.67475(14) 0.0355(3) Uani 1 1 d . . . . .
H4 H 0.467926 0.804552 0.751059 0.043 Uiso 1 1 calc R U . . .
C5 C 0.43217(16) 0.61596(16) 0.66710(14) 0.0337(3) Uani 1 1 d . . . . .
C10 C 0.23506(17) 0.99276(15) 0.23948(15) 0.0364(4) Uani 1 1 d . . . . .
C14 C 0.37755(17) 0.89382(15) 0.16156(15) 0.0349(3) Uani 1 1 d . . . . .
C6 C 0.38072(17) 0.53068(15) 0.55448(15) 0.0365(4) Uani 1 1 d . . . . .
H6 H 0.379833 0.442686 0.547585 0.044 Uiso 1 1 calc R U . . .
C21 C 0.07762(17) 0.55013(16) 0.24546(16) 0.0391(4) Uani 1 1 d . . . . .
C13 C 0.34651(19) 0.94824(16) 0.06386(15) 0.0387(4) Uani 1 1 d . . . . .
H13 H 0.384020 0.933889 0.003867 0.046 Uiso 1 1 calc R U . . .
C26 C 0.06451(17) 0.44223(16) 0.15763(16) 0.0391(4) Uani 1 1 d . . . . .
C12 C 0.26173(19) 1.02302(16) 0.05283(16) 0.0416(4) Uani 1 1 d . . . . .
H12 H 0.241774 1.059839 -0.014191 0.050 Uiso 1 1 calc R U . . .
C11 C 0.20625(18) 1.04400(17) 0.13928(16) 0.0411(4) Uani 1 1 d . . . . .
H11 H 0.147217 1.094392 0.130318 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4707(2) 0.81168(17) 0.17304(16) 0.0419(4) Uani 1 1 d . . . . .
H18 H 0.447369 0.751000 0.223969 0.050 Uiso 1 1 calc R U . . .
C15 C 0.17787(19) 1.02057(18) 0.33632(17) 0.0432(4) Uani 1 1 d D . . . .
H15 H 0.162254 0.940259 0.368240 0.052 Uiso 0.653(7) 1 calc R U P B 1
H15A H 0.187403 0.960166 0.390678 0.052 Uiso 0.347(7) 1 calc R U P B 2
C22 C -0.00584(18) 0.53775(18) 0.31389(17) 0.0451(4) Uani 1 1 d . . . . .
C25 C -0.03207(19) 0.32082(17) 0.14303(18) 0.0475(5) Uani 1 1 d . . . . .
H25 H -0.042886 0.246815 0.084483 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1546(2) 0.46323(17) 0.08459(17) 0.0452(4) Uani 1 1 d . . . . .
H27A H 0.251410 0.500485 0.140220 0.054 Uiso 1 1 calc R U . . .
H27B H 0.136387 0.530175 0.041043 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4837(2) 0.57023(19) 0.77832(16) 0.0471(4) Uani 1 1 d . . . . .
H8A H 0.570886 0.636544 0.833172 0.071 Uiso 1 1 calc R U . . .
H8B H 0.497543 0.486600 0.756596 0.071 Uiso 1 1 calc R U . . .
H8C H 0.416033 0.557804 0.817564 0.071 Uiso 1 1 calc R U . . .
C23 C -0.09979(19) 0.4127(2) 0.2967(2) 0.0527(5) Uani 1 1 d . . . . .
H23 H -0.155759 0.401122 0.343877 0.063 Uiso 1 1 calc R U . . .
C24 C -0.1127(2) 0.30624(19) 0.2126(2) 0.0539(5) Uani 1 1 d . . . . .
H24 H -0.177287 0.222240 0.202267 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4511(2) 0.72707(19) 0.05305(18) 0.0515(5) Uani 1 1 d . . . . .
H20A H 0.353398 0.676115 0.010176 0.077 Uiso 1 1 calc R U . . .
H20B H 0.502685 0.666749 0.066775 0.077 Uiso 1 1 calc R U . . .
H20C H 0.484748 0.784033 0.005139 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1388(2) 0.3426(2) -0.00582(19) 0.0576(5) Uani 1 1 d . . . . .
H28A H 0.043892 0.305193 -0.062872 0.086 Uiso 1 1 calc R U . . .
H28B H 0.161091 0.276783 0.036018 0.086 Uiso 1 1 calc R U . . .
H28C H 0.201163 0.368133 -0.048899 0.086 Uiso 1 1 calc R U . . .
C29 C -0.0045(2) 0.6532(2) 0.40059(19) 0.0594(5) Uani 1 1 d . . . . .
H29A H -0.026623 0.622834 0.467779 0.071 Uiso 0.831(5) 1 calc R U P C 1
H29B H 0.088657 0.720588 0.433930 0.071 Uiso 0.831(5) 1 calc R U P C 1
H29C H 0.046303 0.647662 0.481663 0.071 Uiso 0.169(5) 1 calc R U P C 2
H29D H 0.052935 0.733489 0.387104 0.071 Uiso 0.169(5) 1 calc R U P C 2
C19 C 0.6216(2) 0.8996(2) 0.2364(2) 0.0604(6) Uani 1 1 d . . . . .
H19A H 0.645112 0.965531 0.192142 0.091 Uiso 1 1 calc R U . . .
H19B H 0.679972 0.845406 0.239714 0.091 Uiso 1 1 calc R U . . .
H19C H 0.636165 0.944145 0.317922 0.091 Uiso 1 1 calc R U . . .
C17 C 0.0398(4) 1.0425(5) 0.2970(4) 0.0549(6) Uani 0.653(7) 1 d D . P B 1
H17A H 0.053272 1.130192 0.281747 0.082 Uiso 0.653(7) 1 calc R U P B 1
H17B H 0.001553 1.036021 0.360471 0.082 Uiso 0.653(7) 1 calc R U P B 1
H17C H -0.023906 0.975396 0.223762 0.082 Uiso 0.653(7) 1 calc R U P B 1
C30 C -0.1066(3) 0.7144(3) 0.3408(3) 0.0564(7) Uani 0.831(5) 1 d . . P C 1
H30A H -0.085066 0.744518 0.274129 0.085 Uiso 0.831(5) 1 calc R U P C 1
H30B H -0.101647 0.789565 0.398916 0.085 Uiso 0.831(5) 1 calc R U P C 1
H30C H -0.199400 0.648867 0.310338 0.085 Uiso 0.831(5) 1 calc R U P C 1
C16 C 0.2832(4) 1.1326(4) 0.4408(4) 0.0549(6) Uani 0.653(7) 1 d D . P B 1
H16A H 0.364919 1.109393 0.474791 0.082 Uiso 0.653(7) 1 calc R U P B 1
H16B H 0.244001 1.148079 0.502177 0.082 Uiso 0.653(7) 1 calc R U P B 1
H16C H 0.308725 1.212689 0.412903 0.082 Uiso 0.653(7) 1 calc R U P B 1
C30A C -0.1078(14) 0.6751(14) 0.4060(14) 0.0564(7) Uani 0.169(5) 1 d . . P C 2
H30D H -0.177022 0.650554 0.325187 0.085 Uiso 0.169(5) 1 calc R U P C 2
H30E H -0.083659 0.769089 0.441389 0.085 Uiso 0.169(5) 1 calc R U P C 2
H30F H -0.144931 0.623211 0.455561 0.085 Uiso 0.169(5) 1 calc R U P C 2
C16A C 0.2579(8) 1.1702(8) 0.4079(8) 0.0549(6) Uani 0.347(7) 1 d D . P B 2
H16D H 0.356768 1.186340 0.438373 0.082 Uiso 0.347(7) 1 calc R U P B 2
H16E H 0.228143 1.189312 0.475165 0.082 Uiso 0.347(7) 1 calc R U P B 2
H16F H 0.238106 1.227318 0.354507 0.082 Uiso 0.347(7) 1 calc R U P B 2
C17A C 0.0273(8) 1.0020(9) 0.2716(8) 0.0549(6) Uani 0.347(7) 1 d D . P B 2
H17D H 0.020881 1.059765 0.216711 0.082 Uiso 0.347(7) 1 calc R U P B 2
H17E H -0.013105 1.024361 0.330417 0.082 Uiso 0.347(7) 1 calc R U P B 2
H17F H -0.022613 0.910064 0.226206 0.082 Uiso 0.347(7) 1 calc R U P B 2
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -7 0.1746
0 5 -6 0.1527
1 -1 7 0.1358
-2 -6 2 0.1995
-1 -6 4 0.1944
0 -5 -3 0.2294
-5 -1 -2 0.2459
-6 5 1 0.1459
-5 6 2 0.1596
0 5 3 0.2589
6 0 2 0.2112
5 -6 1 0.1606
5 -2 3 0.1838
3 -7 -1 0.2032
-5 6 -1 0.1479
-6 5 -1 0.1628
-4 0 8 0.1252
-2 2 7 0.1476
-5 -3 4 0.1720
3 -1 -8 0.1650
0 -3 -6 0.2187
5 2 -7 0.1231
7 -4 -2 0.1512
7 -2 -1 0.1745
-7 4 2 0.1412
-2 -1 8 0.1275
-1 0 7 0.1254
1 0 -7 0.1670
5 -3 -6 0.1790
7 -1 -5 0.1287
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 N1 H1 120.4 . . ?
C1 N1 C9 119.24(13) . . ?
C9 N1 H1 120.4 . . ?
C1 N2 H2 116.6 . . ?
C1 N2 C21 126.88(14) . . ?
C21 N2 H2 116.6 . . ?
C7 C2 C1 121.74(14) . . ?
C7 C2 C3 118.54(14) . . ?
C3 C2 C1 119.67(14) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.21(15) . . ?
C6 C7 H7 119.9 . . ?
N1 C1 N2 121.21(15) . . ?
N1 C1 C2 116.44(14) . . ?
N2 C1 C2 122.34(14) . . ?
C10 C9 N1 119.31(15) . . ?
C14 C9 N1 119.23(14) . . ?
C14 C9 C10 121.44(15) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.77(14) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.89(15) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C8 120.83(15) . . ?
C6 C5 C4 118.19(15) . . ?
C6 C5 C8 120.97(15) . . ?
C9 C10 C15 121.06(15) . . ?
C11 C10 C9 117.90(16) . . ?
C11 C10 C15 121.01(16) . . ?
C9 C14 C18 120.98(15) . . ?
C13 C14 C9 118.32(16) . . ?
C13 C14 C18 120.69(16) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.40(14) . . ?
C5 C6 H6 119.3 . . ?
C26 C21 N2 117.02(17) . . ?
C22 C21 N2 121.09(17) . . ?
C22 C21 C26 121.75(16) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 120.97(17) . . ?
C12 C13 H13 119.5 . . ?
C21 C26 C27 119.04(15) . . ?
C25 C26 C21 117.99(18) . . ?
C25 C26 C27 122.97(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.96(16) . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.39(16) . . ?
C12 C11 H11 119.3 . . ?
C14 C18 H18 107.7 . . ?
C14 C18 C20 113.07(15) . . ?
C14 C18 C19 110.75(15) . . ?
C20 C18 H18 107.7 . . ?
C20 C18 C19 109.83(17) . . ?
C19 C18 H18 107.7 . . ?
C10 C15 H15 105.9 . . ?
C10 C15 H15A 111.3 . . ?
C10 C15 C17 116.8(2) . . ?
C10 C15 C16A 107.6(3) . . ?
C10 C15 C17A 106.3(4) . . ?
C17 C15 H15 105.9 . . ?
C16 C15 C10 111.12(19) . . ?
C16 C15 H15 105.9 . . ?
C16 C15 C17 110.4(2) . . ?
C16A C15 H15A 111.3 . . ?
C17A C15 H15A 111.3 . . ?
C17A C15 C16A 109.0(4) . . ?
C21 C22 C23 117.73(18) . . ?
C21 C22 C29 123.47(18) . . ?
C23 C22 C29 118.7(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.89(19) . . ?
C24 C25 H25 119.6 . . ?
C26 C27 H27A 108.1 . . ?
C26 C27 H27B 108.1 . . ?
C26 C27 C28 116.60(16) . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.37(18) . . ?
C23 C24 H24 119.8 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.3 . . ?
C22 C29 H29B 109.3 . . ?
C22 C29 H29C 106.1 . . ?
C22 C29 H29D 106.1 . . ?
H29A C29 H29B 107.9 . . ?
H29C C29 H29D 106.3 . . ?
C30 C29 C22 111.74(18) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C30A C29 C22 124.7(7) . . ?
C30A C29 H29C 106.1 . . ?
C30A C29 H29D 106.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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
N1 H1 0.8800 . ?
N1 C1 1.329(2) . ?
N1 C9 1.429(2) . ?
N2 H2 0.8800 . ?
N2 C1 1.333(2) . ?
N2 C21 1.423(2) . ?
C2 C7 1.392(2) . ?
C2 C1 1.487(2) . ?
C2 C3 1.394(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(2) . ?
C9 C10 1.406(2) . ?
C9 C14 1.405(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 C6 1.386(2) . ?
C5 C8 1.506(2) . ?
C10 C11 1.394(2) . ?
C10 C15 1.517(2) . ?
C14 C13 1.392(2) . ?
C14 C18 1.522(2) . ?
C6 H6 0.9500 . ?
C21 C26 1.413(3) . ?
C21 C22 1.396(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(3) . ?
C26 C25 1.389(2) . ?
C26 C27 1.501(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C18 H18 1.0000 . ?
C18 C20 1.526(2) . ?
C18 C19 1.532(3) . ?
C15 H15 1.0000 . ?
C15 H15A 1.0000 . ?
C15 C17 1.532(5) . ?
C15 C16 1.517(4) . ?
C15 C16A 1.587(7) . ?
C15 C17A 1.527(8) . ?
C22 C23 1.399(3) . ?
C22 C29 1.516(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.520(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.376(3) . ?
C24 H24 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.508(3) . ?
C29 C30A 1.232(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C9 C10 C11 177.57(14) . . . . ?
N1 C9 C10 C15 -0.5(2) . . . . ?
N1 C9 C14 C13 -176.99(14) . . . . ?
N1 C9 C14 C18 2.2(2) . . . . ?
N2 C21 C26 C25 -177.58(15) . . . . ?
N2 C21 C26 C27 2.4(2) . . . . ?
N2 C21 C22 C23 178.39(16) . . . . ?
N2 C21 C22 C29 1.5(3) . . . . ?
C2 C7 C6 C5 0.2(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C7 C2 C1 N1 -138.24(16) . . . . ?
C7 C2 C1 N2 40.4(2) . . . . ?
C7 C2 C3 C4 -0.4(2) . . . . ?
C1 N1 C9 C10 93.02(18) . . . . ?
C1 N1 C9 C14 -88.53(19) . . . . ?
C1 N2 C21 C26 -119.1(2) . . . . ?
C1 N2 C21 C22 65.1(3) . . . . ?
C1 C2 C7 C6 177.54(15) . . . . ?
C1 C2 C3 C4 -177.81(15) . . . . ?
C9 N1 C1 N2 -2.2(2) . . . . ?
C9 N1 C1 C2 176.51(14) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C9 C10 C15 C17 -152.2(3) . . . . ?
C9 C10 C15 C16 79.9(3) . . . . ?
C9 C10 C15 C16A 105.9(4) . . . . ?
C9 C10 C15 C17A -137.5(4) . . . . ?
C9 C14 C13 C12 -0.9(2) . . . . ?
C9 C14 C18 C20 144.57(16) . . . . ?
C9 C14 C18 C19 -91.7(2) . . . . ?
C3 C2 C7 C6 0.2(2) . . . . ?
C3 C2 C1 N1 39.1(2) . . . . ?
C3 C2 C1 N2 -142.22(17) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C3 C4 C5 C8 -178.89(16) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C10 C9 C14 C13 1.4(2) . . . . ?
C10 C9 C14 C18 -179.39(15) . . . . ?
C14 C9 C10 C11 -0.8(2) . . . . ?
C14 C9 C10 C15 -178.87(15) . . . . ?
C14 C13 C12 C11 -0.3(3) . . . . ?
C21 N2 C1 N1 -173.68(17) . . . . ?
C21 N2 C1 C2 7.7(3) . . . . ?
C21 C26 C25 C24 -0.1(3) . . . . ?
C21 C26 C27 C28 178.20(16) . . . . ?
C21 C22 C23 C24 -2.0(3) . . . . ?
C21 C22 C29 C30 90.2(3) . . . . ?
C21 C22 C29 C30A 132.4(10) . . . . ?
C13 C14 C18 C20 -36.3(2) . . . . ?
C13 C14 C18 C19 87.5(2) . . . . ?
C13 C12 C11 C10 0.9(3) . . . . ?
C26 C21 C22 C23 2.8(3) . . . . ?
C26 C21 C22 C29 -174.05(16) . . . . ?
C26 C25 C24 C23 0.9(3) . . . . ?
C11 C10 C15 C17 29.8(3) . . . . ?
C11 C10 C15 C16 -98.1(3) . . . . ?
C11 C10 C15 C16A -72.1(4) . . . . ?
C11 C10 C15 C17A 44.5(4) . . . . ?
C18 C14 C13 C12 179.95(15) . . . . ?
C15 C10 C11 C12 177.71(16) . . . . ?
C22 C21 C26 C25 -1.8(2) . . . . ?
C22 C21 C26 C27 178.16(15) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C25 C26 C27 C28 -1.8(3) . . . . ?
C27 C26 C25 C24 179.92(17) . . . . ?
C8 C5 C6 C7 178.68(17) . . . . ?
C23 C22 C29 C30 -86.7(3) . . . . ?
C23 C22 C29 C30A -44.5(10) . . . . ?
C29 C22 C23 C24 175.07(18) . . . . ?
