#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:46:19 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567292.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_1567292
loop_
_publ_author_name
'Heck, Joshua'
'Metz, Fabian'
'Buchenau, Sören'
'Teubner, Melissa'
'Grimm-Lebsanft, Benjamin'
'Spaniol, Thomas P.'
'Hoffmann, Alexander'
'Rübhausen, Michael A.'
'Herres-Pawlis, Sonja'
_publ_section_title
;
 Manipulating electron transfer -- the influence of substituents on novel
 copper guanidine quinolinyl complexes
;
_journal_issue                   28
_journal_name_full               'Chemical Science'
_journal_page_first              8274
_journal_page_last               8288
_journal_paper_doi               10.1039/D2SC02910C
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C15 H20 N4'
_chemical_formula_sum            'C15 H20 N4'
_chemical_formula_weight         256.35
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                64.51(3)
_cell_angle_beta                 89.05(3)
_cell_angle_gamma                86.95(3)
_cell_formula_units_Z            4
_cell_length_a                   6.8391(14)
_cell_length_b                   14.447(3)
_cell_length_c                   15.756(3)
_cell_measurement_reflns_used    21789
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.91
_cell_measurement_theta_min      2.54
_cell_volume                     1403.2(6)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details      ' 1348 frames, detector distance = 60 mm'
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18788
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.590
_diffrn_reflns_theta_min         2.534
_diffrn_source                   'Genix Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.4597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         10154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0537
_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)+(0.0520P)²+0.5859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8676
_reflns_number_total             10154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02910c2.cif
_cod_data_source_block           L2
_cod_database_code               1567292
_shelx_shelxl_version_number     2018/3
_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_min   0.978
_shelx_estimated_absorpt_t_max   0.981
_exptl_absorpt_special_details
;
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
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 0.15197(13) 0.66393(7) 0.12962(6) 0.01794(16) Uani 1 1 d . . . . .
C1 C 0.28126(14) 0.73263(8) 0.11033(7) 0.01620(17) Uani 1 1 d . . . . .
N2 N 0.44264(13) 0.72826(7) 0.16319(6) 0.01878(16) Uani 1 1 d . . . . .
C2 C 0.46248(18) 0.65325(9) 0.26037(8) 0.0234(2) Uani 1 1 d . . . . .
H2A H 0.540971 0.593029 0.263620 0.035 Uiso 1 1 calc R U . . .
H2B H 0.332481 0.632446 0.286527 0.035 Uiso 1 1 calc R U . . .
H2C H 0.527411 0.683545 0.296662 0.035 Uiso 1 1 calc R U . . .
N3 N 0.25122(13) 0.82501(7) 0.03128(6) 0.01879(16) Uani 1 1 d . . . . .
C3 C 0.62673(16) 0.76981(9) 0.11841(9) 0.0244(2) Uani 1 1 d . . . . .
H3A H 0.608119 0.804109 0.050044 0.037 Uiso 1 1 calc R U . . .
H3B H 0.727123 0.713820 0.134396 0.037 Uiso 1 1 calc R U . . .
H3C H 0.668554 0.819403 0.140703 0.037 Uiso 1 1 calc R U . . .
N4 N 0.49377(13) 0.56674(6) 0.09590(6) 0.01640(15) Uani 1 1 d . . . . .
C4 C 0.26709(19) 0.92173(8) 0.03808(9) 0.0262(2) Uani 1 1 d . . . . .
H4A H 0.313284 0.973699 -0.021851 0.039 Uiso 1 1 calc R U . . .
H4B H 0.360193 0.912052 0.088184 0.039 Uiso 1 1 calc R U . . .
H4C H 0.138480 0.944514 0.052485 0.039 Uiso 1 1 calc R U . . .
N7 N 0.73658(13) 0.33474(7) 0.49592(7) 0.01931(17) Uani 1 1 d . . . . .
C7 C 0.68756(17) 0.41249(8) 0.12255(8) 0.02130(19) Uani 1 1 d . . . . .
H7 H 0.802257 0.382161 0.108098 0.026 Uiso 1 1 calc R U . . .
N6 N 0.93026(13) 0.25512(7) 0.62946(6) 0.01847(16) Uani 1 1 d . . . . .
C6 C 0.65060(15) 0.52088(8) 0.07796(7) 0.01738(17) Uani 1 1 d . . . . .
N5 N 0.63310(13) 0.18374(7) 0.61164(6) 0.01810(16) Uani 1 1 d . . . . .
C5 C 0.10211(17) 0.82946(9) -0.03521(8) 0.0237(2) Uani 1 1 d . . . . .
H5A H 0.117896 0.890190 -0.094777 0.036 Uiso 1 1 calc R U . . .
H5B H -0.027930 0.833646 -0.009629 0.036 Uiso 1 1 calc R U . . .
H5C H 0.115801 0.767534 -0.046056 0.036 Uiso 1 1 calc R U . . .
C9 C 0.38764(15) 0.39903(8) 0.20809(7) 0.01766(17) Uani 1 1 d . . . . .
N8 N 0.97070(13) 0.07406(7) 0.59079(6) 0.01633(15) Uani 1 1 d . . . . .
C8 C 0.55700(17) 0.35267(8) 0.18610(8) 0.02102(19) Uani 1 1 d . . . . .
H8 H 0.579208 0.280169 0.215600 0.025 Uiso 1 1 calc R U . . .
C10 C 0.24573(17) 0.34151(8) 0.27309(8) 0.0214(2) Uani 1 1 d . . . . .
H10 H 0.262712 0.268879 0.305113 0.026 Uiso 1 1 calc R U . . .
C11 C 0.08353(17) 0.39123(9) 0.28960(8) 0.0238(2) Uani 1 1 d . . . . .
H11 H -0.011970 0.352628 0.333110 0.029 Uiso 1 1 calc R U . . .
C12 C 0.05701(16) 0.49896(9) 0.24270(8) 0.0221(2) Uani 1 1 d . . . . .
H12 H -0.057857 0.531399 0.254526 0.027 Uiso 1 1 calc R U . . .
C13 C 0.19362(15) 0.55905(8) 0.17980(7) 0.01714(17) Uani 1 1 d . . . . .
C14 C 0.36324(15) 0.50771(7) 0.16089(7) 0.01582(17) Uani 1 1 d . . . . .
C15 C 0.79268(16) 0.58840(8) 0.00794(8) 0.02127(19) Uani 1 1 d . . . . .
H15A H 0.829901 0.559437 -0.036331 0.032 Uiso 1 1 calc R U . . .
H15B H 0.909684 0.592548 0.040966 0.032 Uiso 1 1 calc R U . . .
H15C H 0.731253 0.657317 -0.026546 0.032 Uiso 1 1 calc R U . . .
C16 C 0.76599(14) 0.25180(8) 0.58166(7) 0.01626(17) Uani 1 1 d . . . . .
C17 C 0.95025(17) 0.19432(9) 0.72993(8) 0.0225(2) Uani 1 1 d . . . . .
H17A H 1.026370 0.130323 0.742368 0.034 Uiso 1 1 calc R U . . .
H17B H 0.820164 0.178362 0.757911 0.034 Uiso 1 1 calc R U . . .
H17C H 1.017754 0.233094 0.757554 0.034 Uiso 1 1 calc R U . . .
C18 C 1.11563(16) 0.28623(9) 0.58090(9) 0.0229(2) Uani 1 1 d . . . . .
H18A H 1.095523 0.310004 0.513158 0.034 Uiso 1 1 calc R U . . .
H18B H 1.211148 0.227593 0.603963 0.034 Uiso 1 1 calc R U . . .
H18C H 1.164772 0.341990 0.592941 0.034 Uiso 1 1 calc R U . . .
C19 C 0.77662(18) 0.43802(8) 0.48194(9) 0.0236(2) Uani 1 1 d . . . . .
H19A H 0.866381 0.468180 0.429037 0.035 Uiso 1 1 calc R U . . .
H19B H 0.836640 0.435447 0.539015 0.035 Uiso 1 1 calc R U . . .
H19C H 0.653871 0.480150 0.468331 0.035 Uiso 1 1 calc R U . . .
C20 C 0.59035(17) 0.32966(9) 0.43240(8) 0.0240(2) Uani 1 1 d . . . . .
H20A H 0.619587 0.377999 0.367788 0.036 Uiso 1 1 calc R U . . .
H20B H 0.460461 0.347719 0.449742 0.036 Uiso 1 1 calc R U . . .
H20C H 0.592367 0.259839 0.436840 0.036 Uiso 1 1 calc R U . . .
C21 C 1.12922(15) 0.02299(8) 0.58160(7) 0.01812(18) Uani 1 1 d . . . . .
C22 C 1.17337(17) -0.08215(8) 0.64274(8) 0.0225(2) Uani 1 1 d . . . . .
H22 H 1.289546 -0.116343 0.634465 0.027 Uiso 1 1 calc R U . . .
C23 C 1.04685(17) -0.13312(8) 0.71327(8) 0.0229(2) Uani 1 1 d . . . . .
H23 H 1.073397 -0.203618 0.753813 0.028 Uiso 1 1 calc R U . . .
C24 C 0.87565(16) -0.08096(8) 0.72615(7) 0.01919(18) Uani 1 1 d . . . . .
C25 C 0.73830(18) -0.12926(9) 0.79743(8) 0.0237(2) Uani 1 1 d . . . . .
H25 H 0.759072 -0.199599 0.839800 0.028 Uiso 1 1 calc R U . . .
C26 C 0.57489(18) -0.07448(9) 0.80541(8) 0.0252(2) Uani 1 1 d . . . . .
H26 H 0.481870 -0.107411 0.852986 0.030 Uiso 1 1 calc R U . . .
C27 C 0.54349(16) 0.03012(9) 0.74379(8) 0.0222(2) Uani 1 1 d . . . . .
H27 H 0.428485 0.066286 0.750378 0.027 Uiso 1 1 calc R U . . .
C28 C 0.67571(15) 0.08185(8) 0.67375(7) 0.01695(17) Uani 1 1 d . . . . .
C29 C 0.84503(15) 0.02437(7) 0.66286(7) 0.01596(17) Uani 1 1 d . . . . .
C30 C 1.26641(17) 0.08090(9) 0.50360(8) 0.0230(2) Uani 1 1 d . . . . .
H30A H 1.307854 0.038592 0.471180 0.034 Uiso 1 1 calc R U . . .
H30B H 1.381457 0.097326 0.529779 0.034 Uiso 1 1 calc R U . . .
H30C H 1.199525 0.144610 0.458898 0.034 Uiso 1 1 calc R U . . .
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'
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 C13 123.76(9) . . ?
N1 C1 N2 127.45(10) . . ?
N1 C1 N3 118.17(9) . . ?
N2 C1 N3 114.22(9) . . ?
C1 N2 C2 121.07(10) . . ?
C1 N2 C3 120.98(9) . . ?
C2 N2 C3 114.39(10) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N3 C5 117.02(9) . . ?
C1 N3 C4 120.05(9) . . ?
C5 N3 C4 113.36(9) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 N4 C14 118.60(9) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 N7 C19 121.57(9) . . ?
C16 N7 C20 118.54(9) . . ?
C19 N7 C20 114.65(10) . . ?
C8 C7 C6 119.40(10) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C16 N6 C17 121.14(9) . . ?
C16 N6 C18 120.89(9) . . ?
C17 N6 C18 114.10(9) . . ?
N4 C6 C7 122.60(10) . . ?
N4 C6 C15 117.04(9) . . ?
C7 C6 C15 120.36(10) . . ?
C16 N5 C28 122.57(9) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C9 C8 122.72(10) . . ?
C10 C9 C14 120.20(10) . . ?
C8 C9 C14 117.08(10) . . ?
C21 N8 C29 118.68(9) . . ?
C7 C8 C9 119.76(10) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C11 C10 C9 119.62(10) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.70(10) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 121.96(11) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 N1 119.37(10) . . ?
C12 C13 C14 117.87(9) . . ?
N1 C13 C14 122.31(9) . . ?
N4 C14 C9 122.55(10) . . ?
N4 C14 C13 117.82(9) . . ?
C9 C14 C13 119.62(9) . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 N7 118.21(10) . . ?
N5 C16 N6 127.22(10) . . ?
N7 C16 N6 114.39(9) . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 C22 122.66(10) . . ?
N8 C21 C30 117.13(10) . . ?
C22 C21 C30 120.20(10) . . ?
C23 C22 C21 119.17(10) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.02(10) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 122.89(10) . . ?
C25 C24 C29 120.13(10) . . ?
C23 C24 C29 116.98(10) . . ?
C26 C25 C24 119.86(10) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.65(11) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 121.85(11) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 N5 119.61(10) . . ?
C27 C28 C29 118.00(10) . . ?
N5 C28 C29 122.13(9) . . ?
N8 C29 C24 122.45(10) . . ?
N8 C29 C28 118.10(9) . . ?
C24 C29 C28 119.45(9) . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 C1 1.2978(14) . ?
N1 C13 1.3901(14) . ?
C1 N2 1.3761(14) . ?
C1 N3 1.3868(14) . ?
N2 C2 1.4493(15) . ?
N2 C3 1.4593(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C5 1.4533(15) . ?
N3 C4 1.4564(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C6 1.3209(14) . ?
N4 C14 1.3682(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N7 C16 1.3753(14) . ?
N7 C19 1.4521(14) . ?
N7 C20 1.4531(15) . ?
C7 C8 1.3619(16) . ?
C7 C6 1.4236(15) . ?
C7 H7 0.9500 . ?
N6 C16 1.3772(14) . ?
N6 C17 1.4470(15) . ?
N6 C18 1.4585(15) . ?
C6 C15 1.5007(16) . ?
N5 C16 1.3027(14) . ?
N5 C28 1.3904(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 C10 1.4148(16) . ?
C9 C8 1.4191(16) . ?
C9 C14 1.4205(14) . ?
N8 C21 1.3199(14) . ?
N8 C29 1.3694(14) . ?
C8 H8 0.9500 . ?
C10 C11 1.3712(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.4092(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3871(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.4393(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.4240(16) . ?
C21 C30 1.5004(16) . ?
C22 C23 1.3629(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.4177(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.4109(16) . ?
C24 C29 1.4216(15) . ?
C25 C26 1.3704(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.4078(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.3868(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.4400(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C13 N1 C1 N2 -31.28(17) . . . . ?
C13 N1 C1 N3 153.56(10) . . . . ?
N1 C1 N2 C2 -14.59(16) . . . . ?
N3 C1 N2 C2 160.73(9) . . . . ?
N1 C1 N2 C3 142.95(11) . . . . ?
N3 C1 N2 C3 -41.73(13) . . . . ?
N1 C1 N3 C5 -13.40(14) . . . . ?
N2 C1 N3 C5 170.82(9) . . . . ?
N1 C1 N3 C4 130.62(11) . . . . ?
N2 C1 N3 C4 -45.16(13) . . . . ?
C14 N4 C6 C7 0.93(15) . . . . ?
C14 N4 C6 C15 -178.61(9) . . . . ?
C8 C7 C6 N4 0.26(17) . . . . ?
C8 C7 C6 C15 179.79(10) . . . . ?
C6 C7 C8 C9 -0.92(16) . . . . ?
C10 C9 C8 C7 179.73(11) . . . . ?
C14 C9 C8 C7 0.39(15) . . . . ?
C8 C9 C10 C11 -178.70(10) . . . . ?
C14 C9 C10 C11 0.62(16) . . . . ?
C9 C10 C11 C12 -0.17(17) . . . . ?
C10 C11 C12 C13 -1.17(18) . . . . ?
C11 C12 C13 N1 174.53(10) . . . . ?
C11 C12 C13 C14 1.96(16) . . . . ?
C1 N1 C13 C12 142.34(11) . . . . ?
C1 N1 C13 C14 -45.44(15) . . . . ?
C6 N4 C14 C9 -1.49(14) . . . . ?
C6 N4 C14 C13 179.75(9) . . . . ?
C10 C9 C14 N4 -178.52(9) . . . . ?
C8 C9 C14 N4 0.83(15) . . . . ?
C10 C9 C14 C13 0.21(15) . . . . ?
C8 C9 C14 C13 179.57(9) . . . . ?
C12 C13 C14 N4 177.33(9) . . . . ?
N1 C13 C14 N4 4.99(14) . . . . ?
C12 C13 C14 C9 -1.47(14) . . . . ?
N1 C13 C14 C9 -173.80(9) . . . . ?
C28 N5 C16 N7 153.69(10) . . . . ?
C28 N5 C16 N6 -31.57(16) . . . . ?
C19 N7 C16 N5 136.87(11) . . . . ?
C20 N7 C16 N5 -16.16(15) . . . . ?
C19 N7 C16 N6 -38.53(14) . . . . ?
C20 N7 C16 N6 168.44(9) . . . . ?
C17 N6 C16 N5 -15.00(16) . . . . ?
C18 N6 C16 N5 141.56(11) . . . . ?
C17 N6 C16 N7 159.92(10) . . . . ?
C18 N6 C16 N7 -43.53(13) . . . . ?
C29 N8 C21 C22 0.98(15) . . . . ?
C29 N8 C21 C30 -178.20(9) . . . . ?
N8 C21 C22 C23 0.65(17) . . . . ?
C30 C21 C22 C23 179.81(10) . . . . ?
C21 C22 C23 C24 -1.16(17) . . . . ?
C22 C23 C24 C25 179.69(11) . . . . ?
C22 C23 C24 C29 0.09(16) . . . . ?
C23 C24 C25 C26 -179.41(11) . . . . ?
C29 C24 C25 C26 0.17(16) . . . . ?
C24 C25 C26 C27 -0.76(18) . . . . ?
C25 C26 C27 C28 -0.56(18) . . . . ?
C26 C27 C28 N5 176.70(10) . . . . ?
C26 C27 C28 C29 2.38(16) . . . . ?
C16 N5 C28 C27 141.67(11) . . . . ?
C16 N5 C28 C29 -44.25(15) . . . . ?
C21 N8 C29 C24 -2.13(14) . . . . ?
C21 N8 C29 C28 178.18(9) . . . . ?
C25 C24 C29 N8 -178.01(10) . . . . ?
C23 C24 C29 N8 1.59(15) . . . . ?
C25 C24 C29 C28 1.67(15) . . . . ?
C23 C24 C29 C28 -178.72(9) . . . . ?
C27 C28 C29 N8 176.80(9) . . . . ?
N5 C28 C29 N8 2.63(14) . . . . ?
C27 C28 C29 C24 -2.89(14) . . . . ?
N5 C28 C29 C24 -177.06(9) . . . . ?
