#------------------------------------------------------------------------------
#$Date: 2019-11-26 07:23:33 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/30/4133095.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_4133095
loop_
_publ_author_name
'DeHaven, Baillie A.'
'Goodlett, Dustin W.'
'Sindt, Ammon J.'
'Noll, Niklas'
'De Vetta, Martina'
'Smith, Mark D.'
'Martin, Corey R.'
'González, Leticia'
'Shimizu, Linda S.'
_publ_section_title
;
 Enhancing the Stability of Photogenerated Benzophenone Triplet Radical
 Pairs through Supramolecular Assembly.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13064
_journal_page_last               13070
_journal_paper_doi               10.1021/jacs.8b08501
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C44 H50 N6 O4, 2(C H4 O)'
_chemical_formula_sum            'C46 H58 N6 O6'
_chemical_formula_weight         790.98
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-07-11 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.1330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4912(6)
_cell_length_b                   9.6735(4)
_cell_length_c                   16.1593(7)
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.52
_cell_volume                     2050.76(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            110998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        30.120
_diffrn_reflns_theta_max         30.121
_diffrn_reflns_theta_min         2.524
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1596 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.9754.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0468
_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)+(0.0642P)²+1.0837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4976
_reflns_number_total             6044
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b08501_si_004.cif
_cod_data_source_block           dg_35bpp
_cod_database_code               4133095
_shelx_shelxl_version_number     2017/1
_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   0.990
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1S-H1S
 0.85 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C1S(H1SA,H1SB,
 H1SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O1 O 0.58717(7) 0.24111(10) 0.57067(6) 0.0245(2) Uani 1 1 d .
O2 O 0.99863(7) 0.67774(10) 0.50323(7) 0.0245(2) Uani 1 1 d .
N1 N 0.54512(7) 0.36293(10) 0.67040(6) 0.01563(19) Uani 1 1 d .
N2 N 0.68874(7) 0.41935(10) 0.64991(7) 0.01617(19) Uani 1 1 d .
N3 N 0.67655(7) 0.50473(10) 0.78480(7) 0.01678(19) Uani 1 1 d .
C1 C 0.60540(9) 0.33670(12) 0.62678(8) 0.0159(2) Uani 1 1 d .
C2 C 0.57012(9) 0.46694(13) 0.74378(8) 0.0188(2) Uani 1 1 d .
H2A H 0.528616 0.550852 0.718244 0.023 Uiso 1 1 calc R
H2B H 0.551545 0.429743 0.791752 0.023 Uiso 1 1 calc R
C3 C 0.70360(9) 0.53774(12) 0.71092(8) 0.0179(2) Uani 1 1 d .
H3A H 0.775876 0.566958 0.736429 0.021 Uiso 1 1 calc R
H3B H 0.661292 0.616058 0.675426 0.021 Uiso 1 1 calc R
C4 C 0.75955(9) 0.39744(13) 0.60942(8) 0.0200(2) Uani 1 1 d .
H4A H 0.749735 0.302763 0.583827 0.024 Uiso 1 1 calc R
H4B H 0.829893 0.403411 0.658099 0.024 Uiso 1 1 calc R
C5 C 0.74851(8) 0.49922(12) 0.53462(8) 0.0156(2) Uani 1 1 d .
C6 C 0.83408(8) 0.53306(12) 0.52075(8) 0.0162(2) Uani 1 1 d .
H6 H 0.899081 0.498809 0.561339 0.019 Uiso 1 1 calc R
C7 C 0.82502(8) 0.61695(12) 0.44761(8) 0.0154(2) Uani 1 1 d .
C8 C 0.73044(8) 0.67152(12) 0.39016(8) 0.0162(2) Uani 1 1 d .
H8 H 0.724070 0.726939 0.339474 0.019 Uiso 1 1 calc R
C9 C 0.64490(8) 0.64538(12) 0.40652(8) 0.0157(2) Uani 1 1 d .
C10 C 0.65446(8) 0.55691(12) 0.47796(8) 0.0167(2) Uani 1 1 d .
H10 H 0.596113 0.535663 0.488143 0.020 Uiso 1 1 calc R
C11 C 0.54578(9) 0.71921(13) 0.34964(8) 0.0192(2) Uani 1 1 d .
H11A H 0.541908 0.803876 0.382443 0.023 Uiso 1 1 calc R
H11B H 0.546612 0.748252 0.291216 0.023 Uiso 1 1 calc R
C12 C 0.91915(9) 0.65434(12) 0.43627(8) 0.0175(2) Uani 1 1 d .
C13 C 0.91389(9) 0.66188(13) 0.34201(8) 0.0193(2) Uani 1 1 d .
C14 C 0.97816(10) 0.75326(15) 0.32405(10) 0.0265(3) Uani 1 1 d .
H14 H 1.023299 0.811498 0.371209 0.032 Uiso 1 1 calc R
C15 C 0.97590(11) 0.75873(18) 0.23746(11) 0.0352(4) Uani 1 1 d .
H15 H 1.017743 0.823074 0.224796 0.042 Uiso 1 1 calc R
C16 C 0.91272(12) 0.67053(19) 0.16932(11) 0.0366(4) Uani 1 1 d .
H16 H 0.912330 0.673242 0.110403 0.044 Uiso 1 1 calc R
C17 C 0.85008(12) 0.57832(18) 0.18713(10) 0.0342(3) Uani 1 1 d .
H17 H 0.807344 0.517155 0.140658 0.041 Uiso 1 1 calc R
C18 C 0.84993(11) 0.57556(14) 0.27331(9) 0.0251(3) Uani 1 1 d .
H18 H 0.805682 0.514087 0.284945 0.030 Uiso 1 1 calc R
C19 C 0.74625(9) 0.41302(13) 0.86053(8) 0.0200(2) Uani 1 1 d .
C20 C 0.73140(12) 0.25619(14) 0.83979(10) 0.0305(3) Uani 1 1 d .
H20A H 0.661812 0.229716 0.828625 0.046 Uiso 1 1 calc GR
H20B H 0.780176 0.204156 0.892125 0.046 Uiso 1 1 calc GR
H20C H 0.742805 0.235452 0.785499 0.046 Uiso 1 1 calc GR
C21 C 0.85740(10) 0.45290(15) 0.88356(10) 0.0277(3) Uani 1 1 d .
H21A H 0.874325 0.424546 0.833424 0.041 Uiso 1 1 calc GR
H21B H 0.903080 0.406294 0.939997 0.041 Uiso 1 1 calc GR
H21C H 0.865520 0.553222 0.891902 0.041 Uiso 1 1 calc GR
C22 C 0.72611(11) 0.44400(16) 0.94454(9) 0.0269(3) Uani 1 1 d .
H22A H 0.735186 0.543086 0.958252 0.040 Uiso 1 1 calc GR
H22B H 0.774086 0.391496 0.997056 0.040 Uiso 1 1 calc GR
H22C H 0.656178 0.417201 0.931958 0.040 Uiso 1 1 calc GR
O1S O 0.48600(8) 0.22007(11) 0.38604(7) 0.0311(2) Uani 1 1 d D
H1S H 0.5246(18) 0.244(3) 0.4466(12) 0.071(8) Uiso 1 1 d D
C1S C 0.42072(13) 0.11075(19) 0.38462(11) 0.0389(4) Uani 1 1 d .
H1SA H 0.377968 0.084384 0.321171 0.058 Uiso 1 1 calc GR
H1SB H 0.377278 0.140835 0.413998 0.058 Uiso 1 1 calc GR
H1SC H 0.461629 0.031175 0.417688 0.058 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C1 N1 C2 123.41(9) . .
C1 N1 C11 120.27(10) . 3_666
C11 N1 C2 116.20(9) 3_666 .
C1 N2 C3 120.20(9) . .
C1 N2 C4 120.41(10) . .
C4 N2 C3 119.24(10) . .
C2 N3 C19 116.26(10) . .
C3 N3 C2 106.80(9) . .
C3 N3 C19 118.71(9) . .
O1 C1 N1 122.21(11) . .
O1 C1 N2 121.76(10) . .
N1 C1 N2 116.01(10) . .
N1 C2 H2A 109.0 . .
N1 C2 H2B 109.0 . .
N3 C2 N1 113.01(9) . .
N3 C2 H2A 109.0 . .
N3 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
N2 C3 H3A 109.3 . .
N2 C3 H3B 109.3 . .
N3 C3 N2 111.71(9) . .
N3 C3 H3A 109.3 . .
N3 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
N2 C4 H4A 108.7 . .
N2 C4 H4B 108.7 . .
N2 C4 C5 114.25(9) . .
H4A C4 H4B 107.6 . .
C5 C4 H4A 108.7 . .
C5 C4 H4B 108.7 . .
C6 C5 C4 118.88(10) . .
C6 C5 C10 119.32(10) . .
C10 C5 C4 121.77(10) . .
C5 C6 H6 119.8 . .
C5 C6 C7 120.34(10) . .
C7 C6 H6 119.8 . .
C6 C7 C12 118.86(10) . .
C8 C7 C6 119.86(10) . .
C8 C7 C12 121.15(10) . .
C7 C8 H8 119.8 . .
C7 C8 C9 120.45(10) . .
C9 C8 H8 119.8 . .
C8 C9 C11 119.26(10) . .
C10 C9 C8 118.92(10) . .
C10 C9 C11 121.74(10) . .
C5 C10 C9 120.93(10) . .
C5 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
N1 C11 C9 114.44(10) 3_666 .
N1 C11 H11A 108.7 3_666 .
N1 C11 H11B 108.7 3_666 .
C9 C11 H11A 108.7 . .
C9 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
O2 C12 C7 120.16(11) . .
O2 C12 C13 121.00(10) . .
C13 C12 C7 118.84(10) . .
C14 C13 C12 119.43(12) . .
C18 C13 C12 121.01(11) . .
C18 C13 C14 119.49(12) . .
C13 C14 H14 120.0 . .
C15 C14 C13 120.01(14) . .
C15 C14 H14 120.0 . .
C14 C15 H15 119.9 . .
C16 C15 C14 120.17(13) . .
C16 C15 H15 119.9 . .
C15 C16 H16 120.0 . .
C15 C16 C17 120.03(13) . .
C17 C16 H16 120.0 . .
C16 C17 H17 120.1 . .
C16 C17 C18 119.90(15) . .
C18 C17 H17 120.1 . .
C13 C18 C17 120.35(13) . .
C13 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
N3 C19 C20 114.76(10) . .
N3 C19 C21 108.75(10) . .
N3 C19 C22 106.90(10) . .
C21 C19 C20 109.42(11) . .
C22 C19 C20 108.75(11) . .
C22 C19 C21 108.04(11) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C1S O1S H1S 107.6(16) . .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.2423(14) .
O2 C12 1.2207(15) .
N1 C1 1.3593(14) .
N1 C2 1.4780(15) .
N1 C11 1.4522(14) 3_666
N2 C1 1.3616(15) .
N2 C3 1.4662(15) .
N2 C4 1.4479(14) .
N3 C2 1.4434(15) .
N3 C3 1.4416(15) .
N3 C19 1.5015(15) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.5138(16) .
C5 C6 1.3897(15) .
C5 C10 1.3954(16) .
C6 H6 0.9500 .
C6 C7 1.3931(16) .
C7 C8 1.3922(16) .
C7 C12 1.4957(15) .
C8 H8 0.9500 .
C8 C9 1.3960(15) .
C9 C10 1.3958(15) .
C9 C11 1.5155(16) .
C10 H10 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.4942(16) .
C13 C14 1.4009(17) .
C13 C18 1.3837(19) .
C14 H14 0.9500 .
C14 C15 1.387(2) .
C15 H15 0.9500 .
C15 C16 1.386(3) .
C16 H16 0.9500 .
C16 C17 1.387(2) .
C17 H17 0.9500 .
C17 C18 1.3938(18) .
C18 H18 0.9500 .
C19 C20 1.5489(19) .
C19 C21 1.5403(18) .
C19 C22 1.5345(17) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O1S H1S 0.926(16) .
O1S C1S 1.413(2) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1S H1S O1 0.926(16) 1.816(18) 2.7160(14) 163(2) yes
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_4
O2 C12 C13 C14 -30.02(17) . .
O2 C12 C13 C18 146.99(13) . .
N2 C4 C5 C6 150.13(11) . .
N2 C4 C5 C10 -31.57(16) . .
C1 N1 C2 N3 -19.00(16) . .
C1 N2 C3 N3 40.54(14) . .
C1 N2 C4 C5 102.80(13) . .
C2 N1 C1 O1 173.93(11) . .
C2 N1 C1 N2 -4.46(16) . .
C2 N3 C3 N2 -60.60(12) . .
C2 N3 C19 C20 46.95(15) . .
C2 N3 C19 C21 169.86(10) . .
C2 N3 C19 C22 -73.72(13) . .
C3 N2 C1 O1 175.26(10) . .
C3 N2 C1 N1 -6.34(15) . .
C3 N2 C4 C5 -72.73(14) . .
C3 N3 C2 N1 50.01(12) . .
C3 N3 C19 C20 -82.67(14) . .
C3 N3 C19 C21 40.24(14) . .
C3 N3 C19 C22 156.66(10) . .
C4 N2 C1 O1 -0.23(17) . .
C4 N2 C1 N1 178.17(10) . .
C4 N2 C3 N3 -143.92(10) . .
C4 C5 C6 C7 174.45(11) . .
C4 C5 C10 C9 -176.86(11) . .
C5 C6 C7 C8 2.46(17) . .
C5 C6 C7 C12 178.37(10) . .
C6 C5 C10 C9 1.44(17) . .
C6 C7 C8 C9 1.47(17) . .
C6 C7 C12 O2 -37.61(17) . .
C6 C7 C12 C13 142.18(11) . .
C7 C8 C9 C10 -3.87(17) . .
C7 C8 C9 C11 173.02(11) . .
C7 C12 C13 C14 150.20(11) . .
C7 C12 C13 C18 -32.80(17) . .
C8 C7 C12 O2 138.24(12) . .
C8 C7 C12 C13 -41.97(16) . .
C8 C9 C10 C5 2.42(17) . .
C8 C9 C11 N1 144.79(11) . 3_666
C10 C5 C6 C7 -3.90(17) . .
C10 C9 C11 N1 -38.42(16) . 3_666
C11 N1 C1 O1 -1.78(17) 3_666 .
C11 N1 C1 N2 179.82(10) 3_666 .
C11 N1 C2 N3 156.87(10) 3_666 .
C11 C9 C10 C5 -174.39(11) . .
C12 C7 C8 C9 -174.33(11) . .
C12 C13 C14 C15 178.35(12) . .
C12 C13 C18 C17 -176.34(12) . .
C13 C14 C15 C16 -2.3(2) . .
C14 C13 C18 C17 0.7(2) . .
C14 C15 C16 C17 1.3(2) . .
C15 C16 C17 C18 0.7(2) . .
C16 C17 C18 C13 -1.7(2) . .
C18 C13 C14 C15 1.30(19) . .
C19 N3 C2 N1 -85.10(12) . .
C19 N3 C3 N2 73.21(13) . .
