# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ss13
_database_code_depnum_ccdc_archive 'CCDC 1903273'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;MSU
Russia
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(c17 h8 n5),4(c6 n h16)'
_chemical_formula_sum            'C92 H96 N24'
_chemical_formula_weight         1537.92

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.4174(2)
_cell_length_b                   18.7937(4)
_cell_length_c                   18.6491(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.148(3)
_cell_angle_gamma                90
_cell_volume                     4352.11(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5673
_cell_measurement_theta_min      2
_cell_measurement_theta_max      60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_T_max  0.570

_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'


_diffrn_reflns_number            32098
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.706
_diffrn_reflns_theta_max         73.307
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_point_group_measured_fraction_full 0.739
_reflns_number_total             12691
_reflns_number_gt                7724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.425
_reflns_Friedel_fraction_max     0.447
_reflns_Friedel_fraction_full    0.466

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1273P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1796 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12691
_refine_ls_number_parameters     1063
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.2027
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2920(3) 0.1289(2) 0.6869(2) 0.0471(9) Uani 1 1 d . . . . .
N2 N 0.0575(4) 0.0599(3) 0.6184(3) 0.0765(14) Uani 1 1 d . . . . .
N3 N 0.1017(5) 0.2451(3) 0.4941(3) 0.094(2) Uani 1 1 d . . . . .
N4 N 0.3253(5) 0.3314(3) 0.5297(4) 0.094(2) Uani 1 1 d . . . . .
N5 N 0.5606(5) 0.3488(3) 0.6679(3) 0.0808(16) Uani 1 1 d . . . . .
C2 C 0.2709(3) 0.1801(2) 0.6375(2) 0.0412(10) Uani 1 1 d . . . . .
C3 C 0.3442(4) 0.2370(2) 0.6286(3) 0.0455(11) Uani 1 1 d . . . . .
C4 C 0.4317(4) 0.2419(2) 0.6757(2) 0.0448(11) Uani 1 1 d . . . . .
C5 C 0.4522(3) 0.1923(3) 0.7268(2) 0.0436(10) Uani 1 1 d . . . . .
C6 C 0.3801(4) 0.1334(3) 0.7286(3) 0.0474(11) Uani 1 1 d . . . . .
C7 C 0.5441(4) 0.2026(3) 0.7787(3) 0.0609(14) Uani 1 1 d . . . . .
H7A H 0.6094 0.1850 0.7577 0.091 Uiso 1 1 calc R U . . .
H7B H 0.5295 0.1770 0.8221 0.091 Uiso 1 1 calc R U . . .
H7C H 0.5519 0.2523 0.7893 0.091 Uiso 1 1 calc R U . . .
C8 C 0.5037(4) 0.3021(3) 0.6697(3) 0.0540(12) Uani 1 1 d . . . . .
C9 C 0.3318(4) 0.2895(3) 0.5737(3) 0.0604(14) Uani 1 1 d . . . . .
C10 C 0.1360(4) 0.2126(3) 0.5410(3) 0.0580(13) Uani 1 1 d . . . . .
C11 C 0.1109(4) 0.1094(3) 0.6099(3) 0.0558(13) Uani 1 1 d . . . . .
C12 C 0.1735(4) 0.1694(3) 0.5972(2) 0.0470(11) Uani 1 1 d . . . . .
C13 C 0.3943(4) 0.0712(3) 0.7773(3) 0.0548(12) Uani 1 1 d . . . . .
C14 C 0.4942(5) 0.0375(3) 0.7852(3) 0.0676(15) Uani 1 1 d . . . . .
H14 H 0.5532 0.0537 0.7593 0.081 Uiso 1 1 calc R U . . .
C15 C 0.5060(6) -0.0201(4) 0.8316(4) 0.0794(18) Uani 1 1 d . . . . .
H15 H 0.5724 -0.0426 0.8359 0.095 Uiso 1 1 calc R U . . .
C16 C 0.4214(7) -0.0434(4) 0.8704(4) 0.092(2) Uani 1 1 d . . . . .
H16 H 0.4306 -0.0804 0.9030 0.111 Uiso 1 1 calc R U . . .
C17 C 0.3225(7) -0.0130(5) 0.8620(4) 0.099(2) Uani 1 1 d . . . . .
H17 H 0.2635 -0.0311 0.8866 0.119 Uiso 1 1 calc R U . . .
C18 C 0.3099(5) 0.0456(4) 0.8163(3) 0.0743(17) Uani 1 1 d . . . . .
H18 H 0.2429 0.0674 0.8124 0.089 Uiso 1 1 calc R U . . .
N6 N 0.3466(4) 0.1819(3) 0.0514(3) 0.0733(14) Uani 1 1 d . . . . .
H6 H 0.2864 0.1614 0.0782 0.088 Uiso 1 1 calc R U . . .
C19 C 0.4114(6) 0.1190(4) 0.0242(4) 0.087(2) Uani 1 1 d . . . . .
H19A H 0.4424 0.0946 0.0651 0.104 Uiso 1 1 calc R U . . .
H19B H 0.3624 0.0861 0.0008 0.104 Uiso 1 1 calc R U . . .
C20 C 0.4988(8) 0.1360(6) -0.0262(5) 0.123(3) Uani 1 1 d . . . . .
H20A H 0.4696 0.1604 -0.0671 0.184 Uiso 1 1 calc R U . . .
H20B H 0.5329 0.0928 -0.0416 0.184 Uiso 1 1 calc R U . . .
H20C H 0.5508 0.1659 -0.0028 0.184 Uiso 1 1 calc R U . . .
C21 C 0.2982(6) 0.2227(4) -0.0061(4) 0.092(2) Uani 1 1 d . . . . .
H21A H 0.3549 0.2429 -0.0355 0.111 Uiso 1 1 calc R U . . .
H21B H 0.2576 0.2618 0.0143 0.111 Uiso 1 1 calc R U . . .
C22 C 0.2238(7) 0.1785(5) -0.0535(4) 0.110(3) Uani 1 1 d . . . . .
H22A H 0.2649 0.1425 -0.0775 0.165 Uiso 1 1 calc R U . . .
H22B H 0.1900 0.2088 -0.0884 0.165 Uiso 1 1 calc R U . . .
H22C H 0.1696 0.1564 -0.0244 0.165 Uiso 1 1 calc R U . . .
C23 C 0.4065(7) 0.2269(5) 0.1035(5) 0.109(3) Uani 1 1 d . . . . .
H23A H 0.4494 0.1961 0.1341 0.131 Uiso 1 1 calc R U . . .
H23B H 0.4558 0.2572 0.0772 0.131 Uiso 1 1 calc R U . . .
C24 C 0.3397(11) 0.2714(7) 0.1485(6) 0.178(6) Uani 1 1 d . . . . .
H24A H 0.2943 0.3006 0.1189 0.267 Uiso 1 1 calc R U . . .
H24B H 0.3847 0.3012 0.1777 0.267 Uiso 1 1 calc R U . . .
H24C H 0.2959 0.2420 0.1787 0.267 Uiso 1 1 calc R U . . .
N1A N 0.7970(3) 0.1409(2) 0.6857(2) 0.0468(9) Uani 1 1 d . . . . .
N2A N 0.5741(4) 0.0605(3) 0.6127(3) 0.0782(15) Uani 1 1 d . . . . .
N3A N 0.6040(5) 0.2489(3) 0.4881(3) 0.0842(16) Uani 1 1 d . . . . .
N4A N 0.8267(4) 0.3403(3) 0.5245(3) 0.0851(16) Uani 1 1 d . . . . .
N5A N 1.0529(5) 0.3669(3) 0.6589(3) 0.0926(18) Uani 1 1 d . . . . .
C2A C 0.7763(4) 0.1886(3) 0.6328(2) 0.0458(11) Uani 1 1 d . . . . .
C3A C 0.8448(4) 0.2468(3) 0.6247(3) 0.0472(11) Uani 1 1 d . . . . .
C4A C 0.9316(4) 0.2551(3) 0.6727(3) 0.0481(11) Uani 1 1 d . . . . .
C5A C 0.9504(4) 0.2075(3) 0.7274(3) 0.0541(13) Uani 1 1 d . . . . .
C6A C 0.8793(4) 0.1486(3) 0.7298(3) 0.0478(11) Uani 1 1 d . . . . .
C7A C 1.0384(4) 0.2195(4) 0.7813(3) 0.0719(16) Uani 1 1 d . . . . .
H7A1 H 1.1054 0.2023 0.7624 0.108 Uiso 1 1 calc R U . . .
H7A2 H 1.0218 0.1944 0.8247 0.108 Uiso 1 1 calc R U . . .
H7A3 H 1.0444 0.2695 0.7913 0.108 Uiso 1 1 calc R U . . .
C8A C 0.9988(5) 0.3168(3) 0.6648(3) 0.0632(14) Uani 1 1 d . . . . .
C9A C 0.8321(4) 0.2990(3) 0.5679(3) 0.0589(13) Uani 1 1 d . . . . .
C10A C 0.6413(4) 0.2160(3) 0.5346(3) 0.0594(13) Uani 1 1 d . . . . .
C11A C 0.6246(4) 0.1105(3) 0.6041(3) 0.0562(13) Uani 1 1 d . . . . .
C12A C 0.6834(4) 0.1738(3) 0.5897(3) 0.0505(11) Uani 1 1 d . . . . .
C13A C 0.8907(4) 0.0917(3) 0.7853(3) 0.0563(13) Uani 1 1 d . . . . .
C14A C 0.9879(5) 0.0571(4) 0.7968(3) 0.0748(17) Uani 1 1 d . . . . .
H14A H 1.0489 0.0706 0.7713 0.090 Uiso 1 1 calc R U . . .
C15A C 0.9937(7) 0.0018(4) 0.8471(4) 0.095(2) Uani 1 1 d . . . . .
H15A H 1.0589 -0.0209 0.8561 0.114 Uiso 1 1 calc R U . . .
C16A C 0.9029(8) -0.0185(4) 0.8827(4) 0.102(3) Uani 1 1 d . . . . .
H16A H 0.9069 -0.0555 0.9157 0.123 Uiso 1 1 calc R U . . .
C17A C 0.8082(6) 0.0136(5) 0.8713(4) 0.097(2) Uani 1 1 d . . . . .
H17A H 0.7476 -0.0014 0.8963 0.116 Uiso 1 1 calc R U . . .
C18A C 0.7998(5) 0.0694(4) 0.8224(4) 0.084(2) Uani 1 1 d . . . . .
H18A H 0.7338 0.0915 0.8146 0.101 Uiso 1 1 calc R U . . .
N6A N 0.8302(5) 0.2173(3) 0.0995(3) 0.0839(16) Uani 1 1 d . . . . .
H6A H 0.784(4) 0.174(4) 0.1075(7) 0.101 Uiso 1 1 calc R U . . .
C19A C 0.7583(8) 0.2798(5) 0.1163(6) 0.122(3) Uani 1 1 d . . . . .
H19C H 0.8009 0.3230 0.1146 0.146 Uiso 1 1 calc R U . . .
H19D H 0.7033 0.2833 0.0795 0.146 Uiso 1 1 calc R U . . .
C20A C 0.7058(10) 0.2755(7) 0.1862(6) 0.149(4) Uani 1 1 d . . . . .
H20D H 0.6737 0.2293 0.1917 0.223 Uiso 1 1 calc R U . . .
H20E H 0.6510 0.3113 0.1893 0.223 Uiso 1 1 calc R U . . .
H20F H 0.7582 0.2829 0.2234 0.223 Uiso 1 1 calc R U . . .
C21A C 0.8511(9) 0.2176(6) 0.0223(5) 0.135(4) Uani 1 1 d . . . . .
H21C H 0.7831 0.2202 -0.0033 0.162 Uiso 1 1 calc R U . . .
H21D H 0.8926 0.2596 0.0102 0.162 Uiso 1 1 calc R U . . .
C22A C 0.9097(12) 0.1543(7) -0.0008(7) 0.179(6) Uani 1 1 d . . . . .
H22D H 0.9841 0.1661 -0.0078 0.269 Uiso 1 1 calc R U . . .
H22E H 0.8796 0.1373 -0.0451 0.269 Uiso 1 1 calc R U . . .
H22F H 0.9038 0.1180 0.0352 0.269 Uiso 1 1 calc R U . . .
C23A C 0.9191(7) 0.2094(5) 0.1509(5) 0.110(3) Uani 1 1 d . . . . .
H23C H 0.9525 0.1633 0.1437 0.133 Uiso 1 1 calc R U . . .
H23D H 0.8898 0.2102 0.1991 0.133 Uiso 1 1 calc R U . . .
C24A C 1.0051(9) 0.2667(7) 0.1452(6) 0.158(5) Uani 1 1 d . . . . .
H24D H 1.0476 0.2586 0.1030 0.236 Uiso 1 1 calc R U . . .
H24E H 1.0508 0.2650 0.1868 0.236 Uiso 1 1 calc R U . . .
H24F H 0.9715 0.3125 0.1421 0.236 Uiso 1 1 calc R U . . .
N1B N 0.0436(3) 0.5220(2) 0.8103(2) 0.0490(9) Uani 1 1 d . . . . .
N2B N -0.1789(4) 0.5991(3) 0.8857(3) 0.0779(14) Uani 1 1 d . . . . .
N3B N -0.1396(5) 0.4140(3) 1.0115(3) 0.0811(16) Uani 1 1 d . . . . .
N4B N 0.0808(5) 0.3240(3) 0.9713(3) 0.0899(18) Uani 1 1 d . . . . .
N5B N 0.3142(5) 0.3040(3) 0.8334(3) 0.0859(17) Uani 1 1 d . . . . .
C2B C 0.0264(3) 0.4742(3) 0.8633(3) 0.0450(10) Uani 1 1 d . . . . .
C3B C 0.0987(4) 0.4162(3) 0.8723(2) 0.0464(11) Uani 1 1 d . . . . .
C4B C 0.1850(4) 0.4103(3) 0.8239(3) 0.0458(10) Uani 1 1 d . . . . .
C5B C 0.2009(4) 0.4584(3) 0.7688(2) 0.0466(11) Uani 1 1 d . . . . .
C6B C 0.1261(4) 0.5151(3) 0.7661(2) 0.0481(11) Uani 1 1 d . . . . .
C7B C 0.2891(4) 0.4472(4) 0.7154(3) 0.0661(15) Uani 1 1 d . . . . .
H7B1 H 0.2679 0.4668 0.6699 0.099 Uiso 1 1 calc R U . . .
H7B2 H 0.3026 0.3972 0.7102 0.099 Uiso 1 1 calc R U . . .
H7B3 H 0.3534 0.4705 0.7318 0.099 Uiso 1 1 calc R U . . .
C8B C 0.2565(4) 0.3513(3) 0.8303(3) 0.0589(13) Uani 1 1 d . . . . .
C9B C 0.0876(4) 0.3648(3) 0.9272(3) 0.0569(13) Uani 1 1 d . . . . .
C10B C -0.1048(4) 0.4456(3) 0.9637(3) 0.0555(12) Uani 1 1 d . . . . .
C11B C -0.1273(4) 0.5489(3) 0.8935(3) 0.0529(12) Uani 1 1 d . . . . .
C12B C -0.0668(4) 0.4875(3) 0.9067(2) 0.0454(10) Uani 1 1 d . . . . .
C13B C 0.1344(4) 0.5730(3) 0.7108(3) 0.0596(14) Uani 1 1 d . . . . .
C14B C 0.2284(6) 0.6102(4) 0.7003(3) 0.0772(17) Uani 1 1 d . . . . .
H14B H 0.2892 0.5999 0.7276 0.093 Uiso 1 1 calc R U . . .
C15B C 0.2315(8) 0.6641(4) 0.6479(5) 0.106(3) Uani 1 1 d . . . . .
H15B H 0.2950 0.6889 0.6397 0.127 Uiso 1 1 calc R U . . .
C16B C 0.1411(8) 0.6799(5) 0.6090(4) 0.106(3) Uani 1 1 d . . . . .
H16B H 0.1427 0.7155 0.5744 0.127 Uiso 1 1 calc R U . . .
C17B C 0.0503(7) 0.6435(5) 0.6215(4) 0.111(3) Uani 1 1 d . . . . .
H17B H -0.0112 0.6548 0.5953 0.133 Uiso 1 1 calc R U . . .
C18B C 0.0447(6) 0.5899(4) 0.6718(3) 0.088(2) Uani 1 1 d . . . . .
H18B H -0.0195 0.5654 0.6790 0.106 Uiso 1 1 calc R U . . .
N6B N 0.4080(4) 0.9769(3) 0.5499(3) 0.0752(14) Uani 1 1 d . . . . .
H6B H 0.466(4) 0.9969(15) 0.576(2) 0.090 Uiso 1 1 calc R U . . .
C19B C 0.3480(7) 0.9323(6) 0.6027(4) 0.113(3) Uani 1 1 d . . . . .
H19E H 0.3062 0.9632 0.6336 0.136 Uiso 1 1 calc R U . . .
H19F H 0.2981 0.9018 0.5769 0.136 Uiso 1 1 calc R U . . .
C20B C 0.4175(12) 0.8887(7) 0.6464(5) 0.182(6) Uani 1 1 d . . . . .
H20G H 0.4702 0.8660 0.6165 0.274 Uiso 1 1 calc R U . . .
H20H H 0.3753 0.8531 0.6703 0.274 Uiso 1 1 calc R U . . .
H20I H 0.4532 0.9179 0.6813 0.274 Uiso 1 1 calc R U . . .
C21B C 0.3427(6) 1.0384(4) 0.5243(5) 0.099(2) Uani 1 1 d . . . . .
H21E H 0.3900 1.0716 0.5001 0.119 Uiso 1 1 calc R U . . .
H21F H 0.3128 1.0626 0.5657 0.119 Uiso 1 1 calc R U . . .
C22B C 0.2521(7) 1.0192(5) 0.4743(4) 0.110(3) Uani 1 1 d . . . . .
H22G H 0.2799 0.9923 0.4347 0.164 Uiso 1 1 calc R U . . .
H22H H 0.2187 1.0619 0.4567 0.164 Uiso 1 1 calc R U . . .
H22I H 0.1997 0.9912 0.4995 0.164 Uiso 1 1 calc R U . . .
C23B C 0.4578(6) 0.9344(4) 0.4910(4) 0.088(2) Uani 1 1 d . . . . .
H23E H 0.4987 0.8956 0.5118 0.105 Uiso 1 1 calc R U . . .
H23F H 0.4011 0.9139 0.4617 0.105 Uiso 1 1 calc R U . . .
C24B C 0.5300(6) 0.9774(4) 0.4446(4) 0.095(2) Uani 1 1 d . . . . .
H24G H 0.4875 1.0085 0.4150 0.143 Uiso 1 1 calc R U . . .
H24H H 0.5716 0.9462 0.4147 0.143 Uiso 1 1 calc R U . . .
H24I H 0.5775 1.0052 0.4740 0.143 Uiso 1 1 calc R U . . .
N1C N 0.5400(3) 0.5229(2) 0.8173(2) 0.0474(9) Uani 1 1 d . . . . .
N2C N 0.3070(4) 0.5945(3) 0.8832(3) 0.0762(14) Uani 1 1 d . . . . .
N3C N 0.3468(4) 0.4089(3) 1.0088(3) 0.0815(15) Uani 1 1 d . . . . .
N4C N 0.5724(5) 0.3186(3) 0.9744(3) 0.0863(17) Uani 1 1 d . . . . .
N5C N 0.8021(5) 0.2995(4) 0.8413(3) 0.0918(18) Uani 1 1 d . . . . .
C2C C 0.5181(4) 0.4722(3) 0.8670(2) 0.0446(10) Uani 1 1 d . . . . .
C3C C 0.5892(4) 0.4150(3) 0.8757(2) 0.0462(11) Uani 1 1 d . . . . .
C4C C 0.6770(4) 0.4090(3) 0.8288(3) 0.0500(11) Uani 1 1 d . . . . .
C5C C 0.6984(4) 0.4591(3) 0.7777(2) 0.0501(11) Uani 1 1 d . . . . .
C6C C 0.6268(4) 0.5180(3) 0.7755(3) 0.0497(11) Uani 1 1 d . . . . .
C7C C 0.7900(4) 0.4492(3) 0.7256(3) 0.0663(15) Uani 1 1 d . . . . .
H7C1 H 0.8568 0.4610 0.7487 0.099 Uiso 1 1 calc R U . . .
H7C2 H 0.7794 0.4798 0.6849 0.099 Uiso 1 1 calc R U . . .
H7C3 H 0.7920 0.4006 0.7099 0.099 Uiso 1 1 calc R U . . .
C8C C 0.7474(4) 0.3475(3) 0.8357(3) 0.0595(13) Uani 1 1 d . . . . .
C9C C 0.5758(4) 0.3620(3) 0.9313(3) 0.0593(13) Uani 1 1 d . . . . .
C10C C 0.3820(4) 0.4418(3) 0.9635(3) 0.0560(12) Uani 1 1 d . . . . .
C11C C 0.3591(4) 0.5456(3) 0.8936(3) 0.0579(13) Uani 1 1 d . . . . .
C12C C 0.4209(4) 0.4836(3) 0.9074(3) 0.0546(12) Uani 1 1 d . . . . .
C13C C 0.6414(4) 0.5792(3) 0.7265(3) 0.0597(13) Uani 1 1 d . . . . .
C14C C 0.7403(5) 0.6120(4) 0.7147(3) 0.0718(16) Uani 1 1 d . . . . .
H14C H 0.8013 0.5947 0.7378 0.086 Uiso 1 1 calc R U . . .
C15C C 0.7495(6) 0.6692(4) 0.6696(4) 0.086(2) Uani 1 1 d . . . . .
H15C H 0.8163 0.6907 0.6632 0.103 Uiso 1 1 calc R U . . .
C16C C 0.6618(7) 0.6949(4) 0.6341(4) 0.089(2) Uani 1 1 d . . . . .
H16C H 0.6694 0.7333 0.6031 0.106 Uiso 1 1 calc R U . . .
C17C C 0.5620(7) 0.6645(5) 0.6438(4) 0.095(2) Uani 1 1 d . . . . .
H17C H 0.5022 0.6820 0.6194 0.114 Uiso 1 1 calc R U . . .
C18C C 0.5518(5) 0.6070(4) 0.6908(3) 0.0729(16) Uani 1 1 d . . . . .
H18C H 0.4844 0.5869 0.6984 0.087 Uiso 1 1 calc R U . . .
N6C N 0.9189(5) 0.9402(3) 0.6045(3) 0.0865(17) Uani 1 1 d . . . . .
H6C H 0.9662 0.9816 0.6104 0.104 Uiso 1 1 calc R U . . .
C19C C 0.8930(10) 0.9376(7) 0.5268(6) 0.155(5) Uani 1 1 d . . . . .
H19G H 0.9583 0.9266 0.5006 0.186 Uiso 1 1 calc R U . . .
H19H H 0.8424 0.8992 0.5185 0.186 Uiso 1 1 calc R U . . .
C20C C 0.8487(13) 1.0013(8) 0.4986(8) 0.202(7) Uani 1 1 d . . . . .
H20J H 0.7930 0.9898 0.4647 0.303 Uiso 1 1 calc R U . . .
H20K H 0.9042 1.0280 0.4751 0.303 Uiso 1 1 calc R U . . .
H20L H 0.8188 1.0291 0.5369 0.303 Uiso 1 1 calc R U . . .
C21C C 0.8306(7) 0.9500(5) 0.6595(6) 0.119(3) Uani 1 1 d . . . . .
H21G H 0.8629 0.9519 0.7069 0.143 Uiso 1 1 calc R U . . .
H21H H 0.7951 0.9951 0.6509 0.143 Uiso 1 1 calc R U . . .
C22C C 0.7492(10) 0.8926(7) 0.6582(8) 0.184(6) Uani 1 1 d . . . . .
H22J H 0.7012 0.8998 0.6184 0.277 Uiso 1 1 calc R U . . .
H22K H 0.7089 0.8934 0.7021 0.277 Uiso 1 1 calc R U . . .
H22L H 0.7845 0.8474 0.6533 0.277 Uiso 1 1 calc R U . . .
C23C C 0.9918(10) 0.8756(6) 0.6152(8) 0.169(6) Uani 1 1 d . . . . .
H23G H 0.9474 0.8331 0.6171 0.202 Uiso 1 1 calc R U . . .
H23H H 1.0389 0.8712 0.5740 0.202 Uiso 1 1 calc R U . . .
C24C C 1.0590(12) 0.8788(8) 0.6811(8) 0.207(7) Uani 1 1 d . . . . .
H24J H 1.0740 0.9276 0.6927 0.310 Uiso 1 1 calc R U . . .
H24K H 1.1254 0.8539 0.6732 0.310 Uiso 1 1 calc R U . . .
H24L H 1.0209 0.8570 0.7201 0.310 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C6 1.343(6) . ?
N1 C2 1.358(6) . ?
N2 C11 1.153(7) . ?
N3 C10 1.147(7) . ?
N4 C9 1.140(7) . ?
N5 C8 1.127(7) . ?
C2 C3 1.415(6) . ?
C2 C12 1.436(6) . ?
C3 C4 1.398(6) . ?
C3 C9 1.430(7) . ?
C4 C5 1.357(7) . ?
C4 C8 1.447(7) . ?
C5 C6 1.424(7) . ?
C5 C7 1.507(6) . ?
C6 C13 1.491(7) . ?
C10 C12 1.404(7) . ?
C11 C12 1.391(7) . ?
C13 C18 1.364(8) . ?
C13 C14 1.399(8) . ?
C14 C15 1.395(8) . ?
C15 C16 1.350(10) . ?
C16 C17 1.363(11) . ?
C17 C18 1.401(10) . ?
N6 C21 1.448(8) . ?
N6 C23 1.486(9) . ?
N6 C19 1.518(9) . ?
C19 C20 1.471(10) . ?
C21 C22 1.523(10) . ?
C23 C24 1.448(14) . ?
N1A C6A 1.318(6) . ?
N1A C2A 1.358(6) . ?
N2A C11A 1.141(7) . ?
N3A C10A 1.160(7) . ?
N4A C9A 1.123(7) . ?
N5A C8A 1.162(8) . ?
C2A C3A 1.394(7) . ?
C2A C12A 1.431(6) . ?
C3A C4A 1.407(7) . ?
C3A C9A 1.453(7) . ?
C4A C5A 1.376(7) . ?
C4A C8A 1.438(8) . ?
C5A C6A 1.417(7) . ?
C5A C7A 1.501(7) . ?
C6A C13A 1.494(7) . ?
C10A C12A 1.399(7) . ?
C11A C12A 1.421(8) . ?
C13A C14A 1.387(8) . ?
C13A C18A 1.390(8) . ?
C14A C15A 1.403(9) . ?
C15A C16A 1.364(11) . ?
C16A C17A 1.337(11) . ?
C17A C18A 1.394(9) . ?
N6A C21A 1.462(10) . ?
N6A C23A 1.468(10) . ?
N6A C19A 1.509(11) . ?
C19A C20A 1.460(13) . ?
C21A C22A 1.460(15) . ?
C23A C24A 1.521(12) . ?
N1B C6B 1.323(6) . ?
N1B C2B 1.353(6) . ?
N2B C11B 1.149(7) . ?
N3B C10B 1.156(7) . ?
N4B C9B 1.130(7) . ?
N5B C8B 1.143(7) . ?
C2B C3B 1.423(6) . ?
C2B C12B 1.436(6) . ?
C3B C4B 1.407(6) . ?
C3B C9B 1.413(7) . ?
C4B C5B 1.385(7) . ?
C4B C8B 1.425(7) . ?
C5B C6B 1.414(7) . ?
C5B C7B 1.497(6) . ?
C6B C13B 1.502(7) . ?
C10B C12B 1.405(7) . ?
C11B C12B 1.398(7) . ?
C13B C18B 1.366(8) . ?
C13B C14B 1.375(9) . ?
C14B C15B 1.409(10) . ?
C15B C16B 1.366(12) . ?
C16B C17B 1.341(12) . ?
C17B C18B 1.378(10) . ?
N6B C21B 1.489(9) . ?
N6B C23B 1.493(8) . ?
N6B C19B 1.493(9) . ?
C19B C20B 1.441(15) . ?
C21B C22B 1.504(10) . ?
C23B C24B 1.486(10) . ?
N1C C6C 1.336(6) . ?
N1C C2C 1.356(6) . ?
N2C C11C 1.140(7) . ?
N3C C10C 1.135(7) . ?
N4C C9C 1.145(7) . ?
N5C C8C 1.134(8) . ?
C2C C3C 1.401(7) . ?
C2C C12C 1.440(7) . ?
C3C C4C 1.403(7) . ?
C3C C9C 1.448(8) . ?
C4C C5C 1.366(7) . ?
C4C C8C 1.456(8) . ?
C5C C6C 1.421(7) . ?
C5C C7C 1.510(7) . ?
C6C C13C 1.480(7) . ?
C10C C12C 1.397(8) . ?
C11C C12C 1.419(8) . ?
C13C C14C 1.392(8) . ?
C13C C18C 1.397(8) . ?
C14C C15C 1.370(9) . ?
C15C C16C 1.361(10) . ?
C16C C17C 1.378(11) . ?
C17C C18C 1.397(10) . ?
N6C C19C 1.486(12) . ?
N6C C21C 1.514(11) . ?
N6C C23C 1.528(12) . ?
C19C C20C 1.417(16) . ?
C21C C22C 1.478(13) . ?
C23C C24C 1.484(16) . ?

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
C6 N1 C2 120.3(4) . . ?
N1 C2 C3 119.4(4) . . ?
N1 C2 C12 114.6(4) . . ?
C3 C2 C12 125.9(4) . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 C9 119.1(4) . . ?
C2 C3 C9 122.5(4) . . ?
C5 C4 C3 122.7(4) . . ?
C5 C4 C8 118.5(4) . . ?
C3 C4 C8 118.8(4) . . ?
C4 C5 C6 115.8(4) . . ?
C4 C5 C7 120.2(4) . . ?
C6 C5 C7 124.0(4) . . ?
N1 C6 C5 123.1(4) . . ?
N1 C6 C13 113.5(4) . . ?
C5 C6 C13 123.4(4) . . ?
N5 C8 C4 177.1(6) . . ?
N4 C9 C3 177.9(6) . . ?
N3 C10 C12 176.3(6) . . ?
N2 C11 C12 177.9(6) . . ?
C11 C12 C10 114.3(4) . . ?
C11 C12 C2 119.7(4) . . ?
C10 C12 C2 125.9(4) . . ?
C18 C13 C14 117.8(5) . . ?
C18 C13 C6 120.7(5) . . ?
C14 C13 C6 121.5(5) . . ?
C15 C14 C13 120.5(6) . . ?
C16 C15 C14 120.3(7) . . ?
C15 C16 C17 120.3(7) . . ?
C16 C17 C18 119.9(7) . . ?
C13 C18 C17 121.1(6) . . ?
C21 N6 C23 112.9(6) . . ?
C21 N6 C19 112.6(6) . . ?
C23 N6 C19 113.4(6) . . ?
C20 C19 N6 115.9(6) . . ?
N6 C21 C22 113.0(6) . . ?
C24 C23 N6 114.9(8) . . ?
C6A N1A C2A 121.8(4) . . ?
N1A C2A C3A 118.8(4) . . ?
N1A C2A C12A 115.5(4) . . ?
C3A C2A C12A 125.7(5) . . ?
C2A C3A C4A 119.0(4) . . ?
C2A C3A C9A 122.9(4) . . ?
C4A C3A C9A 118.1(5) . . ?
C5A C4A C3A 121.8(5) . . ?
C5A C4A C8A 120.2(5) . . ?
C3A C4A C8A 117.9(5) . . ?
C4A C5A C6A 115.3(4) . . ?
C4A C5A C7A 121.4(5) . . ?
C6A C5A C7A 123.3(5) . . ?
N1A C6A C5A 123.2(5) . . ?
N1A C6A C13A 115.2(4) . . ?
C5A C6A C13A 121.6(4) . . ?
N5A C8A C4A 179.5(7) . . ?
N4A C9A C3A 177.0(6) . . ?
N3A C10A C12A 177.5(6) . . ?
N2A C11A C12A 176.5(6) . . ?
C10A C12A C11A 115.0(4) . . ?
C10A C12A C2A 127.0(5) . . ?
C11A C12A C2A 118.1(4) . . ?
C14A C13A C18A 119.3(6) . . ?
C14A C13A C6A 121.5(5) . . ?
C18A C13A C6A 119.0(5) . . ?
C13A C14A C15A 119.6(7) . . ?
C16A C15A C14A 119.5(7) . . ?
C17A C16A C15A 121.6(7) . . ?
C16A C17A C18A 120.5(7) . . ?
C13A C18A C17A 119.5(6) . . ?
C21A N6A C23A 120.5(7) . . ?
C21A N6A C19A 108.0(8) . . ?
C23A N6A C19A 112.7(7) . . ?
C20A C19A N6A 114.1(8) . . ?
C22A C21A N6A 112.2(10) . . ?
N6A C23A C24A 114.2(8) . . ?
C6B N1B C2B 120.9(4) . . ?
N1B C2B C3B 119.7(4) . . ?
N1B C2B C12B 115.2(4) . . ?
C3B C2B C12B 125.2(4) . . ?
C4B C3B C9B 119.1(4) . . ?
C4B C3B C2B 117.8(4) . . ?
C9B C3B C2B 123.1(4) . . ?
C5B C4B C3B 122.3(4) . . ?
C5B C4B C8B 118.8(4) . . ?
C3B C4B C8B 118.9(5) . . ?
C4B C5B C6B 115.1(4) . . ?
C4B C5B C7B 120.5(4) . . ?
C6B C5B C7B 124.4(5) . . ?
N1B C6B C5B 124.2(4) . . ?
N1B C6B C13B 114.3(4) . . ?
C5B C6B C13B 121.5(4) . . ?
N5B C8B C4B 178.1(6) . . ?
N4B C9B C3B 178.7(7) . . ?
N3B C10B C12B 176.4(6) . . ?
N2B C11B C12B 177.0(6) . . ?
C11B C12B C10B 114.5(4) . . ?
C11B C12B C2B 118.5(4) . . ?
C10B C12B C2B 126.9(4) . . ?
C18B C13B C14B 119.8(6) . . ?
C18B C13B C6B 118.5(5) . . ?
C14B C13B C6B 121.7(5) . . ?
C13B C14B C15B 119.3(7) . . ?
C16B C15B C14B 120.1(8) . . ?
C17B C16B C15B 119.1(7) . . ?
C16B C17B C18B 122.3(8) . . ?
C13B C18B C17B 119.4(7) . . ?
C21B N6B C23B 113.9(6) . . ?
C21B N6B C19B 112.0(7) . . ?
C23B N6B C19B 113.1(6) . . ?
C20B C19B N6B 113.2(8) . . ?
N6B C21B C22B 114.7(7) . . ?
C24B C23B N6B 113.0(6) . . ?
C6C N1C C2C 121.0(4) . . ?
N1C C2C C3C 119.4(4) . . ?
N1C C2C C12C 115.0(4) . . ?
C3C C2C C12C 125.6(5) . . ?
C2C C3C C4C 118.7(4) . . ?
C2C C3C C9C 122.5(4) . . ?
C4C C3C C9C 118.8(4) . . ?
C5C C4C C3C 122.2(5) . . ?
C5C C4C C8C 119.4(5) . . ?
C3C C4C C8C 118.4(5) . . ?
C4C C5C C6C 115.7(4) . . ?
C4C C5C C7C 120.9(5) . . ?
C6C C5C C7C 123.3(5) . . ?
N1C C6C C5C 122.8(5) . . ?
N1C C6C C13C 114.1(5) . . ?
C5C C6C C13C 123.1(5) . . ?
N5C C8C C4C 179.8(8) . . ?
N4C C9C C3C 175.2(6) . . ?
N3C C10C C12C 177.5(6) . . ?
N2C C11C C12C 178.1(6) . . ?
C10C C12C C11C 114.2(5) . . ?
C10C C12C C2C 126.9(5) . . ?
C11C C12C C2C 118.8(5) . . ?
C14C C13C C18C 117.4(6) . . ?
C14C C13C C6C 123.5(5) . . ?
C18C C13C C6C 119.1(5) . . ?
C15C C14C C13C 121.4(6) . . ?
C16C C15C C14C 120.6(7) . . ?
C15C C16C C17C 120.6(7) . . ?
C16C C17C C18C 119.0(7) . . ?
C13C C18C C17C 121.0(6) . . ?
C19C N6C C21C 120.6(8) . . ?
C19C N6C C23C 103.2(9) . . ?
C21C N6C C23C 115.9(8) . . ?
C20C C19C N6C 114.7(11) . . ?
C22C C21C N6C 113.4(8) . . ?
C24C C23C N6C 114.0(9) . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.043

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ss123
_database_code_depnum_ccdc_archive 'CCDC 1903275'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;MSU
Russia
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(c17 h8 n5), 2(c2,h8,n)'
_chemical_formula_sum            'C38 H32 N12'
_chemical_formula_weight         656.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   7.850(10)
_cell_length_b                   16.300(10)
_cell_length_c                   27.560(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.900(10)
_cell_angle_gamma                90
_cell_volume                     3525(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    365
_cell_measurement_theta_min      3
_cell_measurement_theta_max      40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .11
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .03
_exptl_absorpt_coefficient_mu    0.626
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'

_diffrn_reflns_number            22227
_diffrn_reflns_av_unetI/netI     0.10561
_diffrn_reflns_av_R_equivalents  0.11549
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.203
_diffrn_reflns_theta_max         65.741
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.909
_reflns_number_total             5805
_reflns_number_gt                832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5805
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3751
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2477
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   0.624
_refine_ls_restrained_S_all      0.624
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.3424(10) 0.4445(5) 0.6568(3) 0.040(2) Uani 1 1 d . . . . .
N2 N 0.5654(12) 0.4769(7) 0.7663(4) 0.063(3) Uani 1 1 d . . . . .
N3 N 0.5142(16) 0.2199(8) 0.7610(4) 0.086(4) Uani 1 1 d . . . . .
N4 N 0.3514(13) 0.1485(7) 0.6580(4) 0.062(3) Uani 1 1 d . . . . .
N5 N 0.0811(13) 0.2086(7) 0.5448(4) 0.070(3) Uani 1 1 d . . . . .
C2 C 0.3650(12) 0.3630(8) 0.6718(4) 0.043(3) Uani 1 1 d . . . . .
C3 C 0.3011(14) 0.3010(6) 0.6419(4) 0.037(3) Uani 1 1 d . . . . .
C4 C 0.2055(13) 0.3226(7) 0.6003(4) 0.039(3) Uani 1 1 d . . . . .
C5 C 0.1738(13) 0.4015(7) 0.5871(4) 0.039(3) Uani 1 1 d . . . . .
C6 C 0.2478(12) 0.4618(7) 0.6174(4) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.0625(14) 0.4246(7) 0.5423(4) 0.059(4) Uani 1 1 d . . . . .
H7A H 0.1343 0.4406 0.5163 0.089 Uiso 1 1 calc R U . . .
H7B H -0.0108 0.4695 0.5502 0.089 Uiso 1 1 calc R U . . .
H7C H -0.0054 0.3782 0.5322 0.089 Uiso 1 1 calc R U . . .
C8 C 0.1362(14) 0.2581(8) 0.5702(5) 0.049(3) Uani 1 1 d . . . . .
C9 C 0.3298(13) 0.2175(9) 0.6519(4) 0.042(3) Uani 1 1 d . . . . .
C10 C 0.4601(13) 0.3538(7) 0.7175(4) 0.042(3) Uani 1 1 d . . . . .
C11 C 0.4899(16) 0.2766(9) 0.7397(5) 0.060(4) Uani 1 1 d . . . . .
C12 C 0.5178(14) 0.4230(8) 0.7429(5) 0.050(3) Uani 1 1 d . . . . .
C13 C 0.2283(13) 0.5517(8) 0.6089(5) 0.041(3) Uani 1 1 d . . . . .
C14 C 0.1723(15) 0.6015(8) 0.6459(4) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.1499 0.5787 0.6759 0.067 Uiso 1 1 calc R U . . .
C15 C 0.1504(15) 0.6814(9) 0.6388(5) 0.066(4) Uani 1 1 d . . . . .
H15 H 0.1194 0.7137 0.6649 0.080 Uiso 1 1 calc R U . . .
C16 C 0.1714(17) 0.7184(8) 0.5948(6) 0.073(4) Uani 1 1 d . . . . .
H16 H 0.1510 0.7742 0.5906 0.088 Uiso 1 1 calc R U . . .
C17 C 0.2242(17) 0.6700(9) 0.5567(5) 0.078(4) Uani 1 1 d . . . . .
H17 H 0.2399 0.6930 0.5263 0.093 Uiso 1 1 calc R U . . .
C18 C 0.2532(13) 0.5874(7) 0.5642(4) 0.047(3) Uani 1 1 d . . . . .
H18 H 0.2902 0.5552 0.5387 0.057 Uiso 1 1 calc R U . . .
N1A N 0.8531(10) 0.1469(6) 0.6534(3) 0.037(2) Uani 1 1 d . . . . .
N2A N 1.0890(13) 0.1129(6) 0.7608(4) 0.057(3) Uani 1 1 d . . . . .
N3A N 0.9986(15) 0.3712(7) 0.7628(5) 0.091(4) Uani 1 1 d . . . . .
N4A N 0.8367(14) 0.4421(8) 0.6594(4) 0.077(3) Uani 1 1 d . . . . .
N5A N 0.5653(13) 0.3881(6) 0.5470(4) 0.064(3) Uani 1 1 d . . . . .
C2A C 0.8735(13) 0.2250(7) 0.6697(4) 0.035(3) Uani 1 1 d . . . . .
C3A C 0.7976(13) 0.2902(8) 0.6420(4) 0.043(3) Uani 1 1 d . . . . .
C4A C 0.7029(13) 0.2694(7) 0.5985(4) 0.041(3) Uani 1 1 d . . . . .
C5A C 0.6798(12) 0.1875(8) 0.5837(4) 0.040(3) Uani 1 1 d . . . . .
C6A C 0.7660(13) 0.1290(7) 0.6131(4) 0.040(3) Uani 1 1 d . . . . .
C7A C 0.5626(16) 0.1695(8) 0.5410(4) 0.067(4) Uani 1 1 d . . . . .
H7A1 H 0.4681 0.2069 0.5408 0.100 Uiso 1 1 calc R U . . .
H7A2 H 0.5213 0.1142 0.5432 0.100 Uiso 1 1 calc R U . . .
H7A3 H 0.6233 0.1758 0.5116 0.100 Uiso 1 1 calc R U . . .
C8A C 0.6257(14) 0.3368(7) 0.5701(4) 0.045(3) Uani 1 1 d . . . . .
C9A C 0.8176(14) 0.3736(9) 0.6520(5) 0.052(4) Uani 1 1 d . . . . .
C10A C 0.9647(12) 0.2363(7) 0.7138(4) 0.039(3) Uani 1 1 d . . . . .
C11A C 0.9822(15) 0.3112(9) 0.7397(5) 0.060(4) Uani 1 1 d . . . . .
C12A C 1.0326(15) 0.1675(9) 0.7398(4) 0.047(3) Uani 1 1 d . . . . .
C13A C 0.7501(13) 0.0405(8) 0.6014(5) 0.044(3) Uani 1 1 d . . . . .
C14A C 0.6975(15) -0.0138(8) 0.6383(5) 0.060(4) Uani 1 1 d . . . . .
H14A H 0.6732 0.0069 0.6688 0.072 Uiso 1 1 calc R U . . .
C15A C 0.6819(18) -0.0967(10) 0.6296(7) 0.083(5) Uani 1 1 d . . . . .
H15A H 0.6461 -0.1316 0.6539 0.100 Uiso 1 1 calc R U . . .
C16A C 0.718(2) -0.1261(11) 0.5869(9) 0.099(6) Uani 1 1 d . . . . .
H16A H 0.7057 -0.1822 0.5818 0.119 Uiso 1 1 calc R U . . .
C17A C 0.7739(17) -0.0778(11) 0.5483(6) 0.093(5) Uani 1 1 d . . . . .
H17A H 0.7999 -0.1011 0.5186 0.112 Uiso 1 1 calc R U . . .
C18A C 0.7892(14) 0.0086(8) 0.5563(5) 0.065(4) Uani 1 1 d . . . . .
H18A H 0.8248 0.0430 0.5317 0.078 Uiso 1 1 calc R U . . .
N6 N 0.8802(10) 0.5013(5) 0.8222(3) 0.054(3) Uani 1 1 d . . . . .
H6A H 0.7843 0.5272 0.8134 0.081 Uiso 1 1 calc R U . . .
H6B H 0.9183 0.4736 0.7969 0.081 Uiso 1 1 calc R U . . .
H6C H 0.9583 0.5377 0.8321 0.081 Uiso 1 1 calc R U . . .
C19 C 0.8466(17) 0.4434(8) 0.8623(5) 0.068(4) Uani 1 1 d . . . . .
H19A H 0.9527 0.4177 0.8731 0.082 Uiso 1 1 calc R U . . .
H19B H 0.7700 0.4006 0.8505 0.082 Uiso 1 1 calc R U . . .
C20 C 0.7688(17) 0.4862(8) 0.9044(5) 0.084(4) Uani 1 1 d . . . . .
H20A H 0.8507 0.5230 0.9192 0.126 Uiso 1 1 calc R U . . .
H20B H 0.7354 0.4463 0.9279 0.126 Uiso 1 1 calc R U . . .
H20C H 0.6705 0.5166 0.8932 0.126 Uiso 1 1 calc R U . . .
N6A N 0.3983(11) 0.0883(5) 0.8217(3) 0.056(3) Uani 1 1 d . . . . .
H6A1 H 0.4451 0.0425 0.8337 0.084 Uiso 1 1 calc R U . . .
H6A2 H 0.4692 0.1116 0.8013 0.084 Uiso 1 1 calc R U . . .
H6A3 H 0.3007 0.0762 0.8060 0.084 Uiso 1 1 calc R U . . .
C19A C 0.3645(16) 0.1467(8) 0.8627(5) 0.067(4) Uani 1 1 d . . . . .
H19C H 0.4703 0.1739 0.8722 0.080 Uiso 1 1 calc R U . . .
H19D H 0.2854 0.1885 0.8509 0.080 Uiso 1 1 calc R U . . .
C20A C 0.2935(16) 0.1071(9) 0.9060(5) 0.085(4) Uani 1 1 d . . . . .
H20D H 0.1811 0.0870 0.8981 0.128 Uiso 1 1 calc R U . . .
H20E H 0.2881 0.1464 0.9318 0.128 Uiso 1 1 calc R U . . .
H20F H 0.3655 0.0622 0.9162 0.128 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C6 1.325(11) . ?
N1 C2 1.401(14) . ?
N2 C12 1.145(14) . ?
N3 C11 1.108(15) . ?
N4 C9 1.149(14) . ?
N5 C8 1.143(13) . ?
C2 C3 1.387(14) . ?
C2 C10 1.451(14) . ?
C3 C4 1.395(14) . ?
C3 C9 1.406(17) . ?
C4 C5 1.357(14) . ?
C4 C8 1.436(16) . ?
C5 C6 1.404(14) . ?
C5 C7 1.536(13) . ?
C6 C13 1.491(16) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 C12 1.395(17) . ?
C10 C11 1.415(17) . ?
C13 C14 1.386(16) . ?
C13 C18 1.384(15) . ?
C14 C15 1.327(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(16) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
N1A C6A 1.316(13) . ?
N1A C2A 1.358(13) . ?
N2A C12A 1.142(14) . ?
N3A C11A 1.173(15) . ?
N4A C9A 1.144(15) . ?
N5A C8A 1.144(12) . ?
C2A C10A 1.402(14) . ?
C2A C3A 1.426(15) . ?
C3A C9A 1.396(18) . ?
C3A C4A 1.429(15) . ?
C4A C5A 1.405(15) . ?
C4A C8A 1.469(16) . ?
C5A C6A 1.411(14) . ?
C5A C7A 1.499(13) . ?
C6A C13A 1.482(16) . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C10A C11A 1.419(17) . ?
C10A C12A 1.425(17) . ?
C13A C18A 1.391(16) . ?
C13A C14A 1.421(16) . ?
C14A C15A 1.378(17) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.31(2) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.41(2) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.430(19) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?
N6 C19 1.484(13) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
C19 C20 1.502(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N6A C19A 1.507(14) . ?
N6A H6A1 0.8900 . ?
N6A H6A2 0.8900 . ?
N6A H6A3 0.8900 . ?
C19A C20A 1.483(17) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?

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
C6 N1 C2 120.3(10) . . ?
N1 C2 C3 118.4(10) . . ?
N1 C2 C10 114.3(10) . . ?
C3 C2 C10 127.3(12) . . ?
C2 C3 C4 118.6(11) . . ?
C2 C3 C9 122.4(11) . . ?
C4 C3 C9 119.0(10) . . ?
C5 C4 C3 123.3(11) . . ?
C5 C4 C8 118.4(11) . . ?
C3 C4 C8 118.3(11) . . ?
C4 C5 C6 115.8(10) . . ?
C4 C5 C7 122.9(10) . . ?
C6 C5 C7 121.3(10) . . ?
N1 C6 C5 123.3(11) . . ?
N1 C6 C13 112.9(10) . . ?
C5 C6 C13 123.8(9) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 C4 177.5(15) . . ?
N4 C9 C3 177.0(13) . . ?
C12 C10 C11 117.1(11) . . ?
C12 C10 C2 120.1(11) . . ?
C11 C10 C2 122.7(11) . . ?
N3 C11 C10 173.6(17) . . ?
N2 C12 C10 175.7(13) . . ?
C14 C13 C18 117.8(11) . . ?
C14 C13 C6 119.6(11) . . ?
C18 C13 C6 122.5(11) . . ?
C15 C14 C13 120.7(12) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 122.9(13) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 117.9(12) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C18 C17 C16 119.6(12) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 121.1(11) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C6A N1A C2A 122.7(10) . . ?
N1A C2A C10A 117.4(11) . . ?
N1A C2A C3A 118.6(10) . . ?
C10A C2A C3A 124.0(11) . . ?
C9A C3A C4A 116.7(11) . . ?
C9A C3A C2A 125.3(11) . . ?
C4A C3A C2A 117.9(11) . . ?
C5A C4A C3A 121.8(10) . . ?
C5A C4A C8A 120.6(10) . . ?
C3A C4A C8A 117.6(11) . . ?
C4A C5A C6A 114.9(10) . . ?
C4A C5A C7A 119.0(11) . . ?
C6A C5A C7A 126.1(11) . . ?
N1A C6A C5A 124.0(11) . . ?
N1A C6A C13A 116.0(10) . . ?
C5A C6A C13A 119.8(10) . . ?
C5A C7A H7A1 109.5 . . ?
C5A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C5A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N5A C8A C4A 178.4(13) . . ?
N4A C9A C3A 178.4(15) . . ?
C2A C10A C11A 125.9(11) . . ?
C2A C10A C12A 120.4(11) . . ?
C11A C10A C12A 113.3(10) . . ?
N3A C11A C10A 177.1(14) . . ?
N2A C12A C10A 179.1(14) . . ?
C18A C13A C14A 119.1(12) . . ?
C18A C13A C6A 122.6(12) . . ?
C14A C13A C6A 118.3(11) . . ?
C15A C14A C13A 120.8(14) . . ?
C15A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C16A C15A C14A 119.7(17) . . ?
C16A C15A H15A 120.1 . . ?
C14A C15A H15A 120.1 . . ?
C15A C16A C17A 123.9(18) . . ?
C15A C16A H16A 118.1 . . ?
C17A C16A H16A 118.1 . . ?
C16A C17A C18A 117.5(16) . . ?
C16A C17A H17A 121.3 . . ?
C18A C17A H17A 121.3 . . ?
C13A C18A C17A 119.1(14) . . ?
C13A C18A H18A 120.5 . . ?
C17A C18A H18A 120.5 . . ?
C19 N6 H6A 109.5 . . ?
C19 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
C19 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
N6 C19 C20 111.6(10) . . ?
N6 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N6 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19A N6A H6A1 109.5 . . ?
C19A N6A H6A2 109.5 . . ?
H6A1 N6A H6A2 109.5 . . ?
C19A N6A H6A3 109.5 . . ?
H6A1 N6A H6A3 109.5 . . ?
H6A2 N6A H6A3 109.5 . . ?
C20A C19A N6A 114.1(11) . . ?
C20A C19A H19C 108.7 . . ?
N6A C19A H19C 108.7 . . ?
C20A C19A H19D 108.7 . . ?
N6A C19A H19D 108.7 . . ?
H19C C19A H19D 107.6 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.085

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ss34
_database_code_depnum_ccdc_archive 'CCDC 1903274'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;MSU
Russia
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H4 N5, C4 H12 N'
_chemical_formula_sum            'C21 H16 N6'
_chemical_formula_weight         352.40

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.1192(6)
_cell_length_b                   17.6034(5)
_cell_length_c                   18.3391(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1975.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1768
_cell_measurement_theta_min      4
_cell_measurement_theta_max      60

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .14
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_T_max  0.570

_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_number            3564
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         4.823
_diffrn_reflns_theta_max         68.857
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             3564
_reflns_number_gt                1697
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.979

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1299P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 483 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3564
_refine_ls_number_parameters     255
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2643
_refine_ls_wR_factor_gt          0.2019
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.3909(10) 0.4362(3) 0.4218(4) 0.0571(15) Uani 1 1 d . . . . .
N2 N 0.8480(12) 0.5141(4) 0.3421(4) 0.080(2) Uani 1 1 d . . . . .
N3 N 0.7654(12) 0.3014(4) 0.2309(5) 0.079(2) Uani 1 1 d . . . . .
N4 N 0.2705(13) 0.2240(5) 0.2565(5) 0.089(2) Uani 1 1 d . . . . .
N5 N -0.1569(14) 0.2021(4) 0.4034(5) 0.095(3) Uani 1 1 d . . . . .
N6 N 0.8647(12) 0.1464(4) 0.1697(5) 0.077(2) Uani 1 1 d D . . . .
C2 C 0.4250(11) 0.3845(4) 0.3666(4) 0.0524(17) Uani 1 1 d . . . . .
C3 C 0.2732(11) 0.3235(4) 0.3612(4) 0.0528(17) Uani 1 1 d . . . . .
C4 C 0.1035(11) 0.3171(4) 0.4091(4) 0.0538(17) Uani 1 1 d . . . . .
C5 C 0.0700(11) 0.3701(4) 0.4667(4) 0.0554(17) Uani 1 1 d . . . . .
C6 C 0.2229(11) 0.4317(4) 0.4662(4) 0.0499(16) Uani 1 1 d . . . . .
C7 C 0.6157(11) 0.3951(4) 0.3257(4) 0.0559(17) Uani 1 1 d . . . . .
C8 C 0.7448(12) 0.4621(5) 0.3344(4) 0.0614(18) Uani 1 1 d . . . . .
C9 C 0.6944(12) 0.3438(4) 0.2721(5) 0.064(2) Uani 1 1 d . . . . .
C10 C 0.2806(13) 0.2690(4) 0.3013(5) 0.063(2) Uani 1 1 d . . . . .
C11 C -0.0447(13) 0.2535(5) 0.4040(5) 0.065(2) Uani 1 1 d . . . . .
C12 C -0.1094(14) 0.3596(5) 0.5202(5) 0.070(2) Uani 1 1 d . . . . .
H12A H -0.0702 0.3831 0.5655 0.105 Uiso 1 1 calc R U . . .
H12B H -0.1335 0.3063 0.5278 0.105 Uiso 1 1 calc R U . . .
H12C H -0.2406 0.3824 0.5017 0.105 Uiso 1 1 calc R U . . .
C13 C 0.2039(13) 0.4936(4) 0.5216(4) 0.064(2) Uani 1 1 d . . . . .
C14 C 0.0066(15) 0.5302(5) 0.5322(5) 0.077(2) Uani 1 1 d . . . . .
H14 H -0.1157 0.5159 0.5054 0.092 Uiso 1 1 calc R U . . .
C15 C -0.009(2) 0.5896(6) 0.5841(7) 0.094(3) Uani 1 1 d . . . . .
H15 H -0.1390 0.6161 0.5905 0.112 Uiso 1 1 calc R U . . .
C16 C 0.170(2) 0.6071(6) 0.6240(7) 0.102(4) Uani 1 1 d . . . . .
H16 H 0.1586 0.6445 0.6596 0.122 Uiso 1 1 calc R U . . .
C17 C 0.367(2) 0.5719(7) 0.6141(7) 0.115(4) Uani 1 1 d . . . . .
H17 H 0.4878 0.5859 0.6420 0.138 Uiso 1 1 calc R U . . .
C18 C 0.3861(16) 0.5144(6) 0.5613(6) 0.085(3) Uani 1 1 d . . . . .
H18 H 0.5196 0.4906 0.5532 0.102 Uiso 1 1 calc R U . . .
C19 C 0.6573(16) 0.1081(6) 0.1873(7) 0.096(3) Uani 1 1 d . . . . .
C20 C 0.858(2) 0.1804(6) 0.0939(6) 0.098(3) Uani 1 1 d . . . . .
C21 C 0.675(3) 0.0751(7) 0.2633(8) 0.124(5) Uani 1 1 d . . . . .
H21A H 0.7695 0.0317 0.2624 0.187 Uiso 1 1 calc R U . . .
H21B H 0.5322 0.0599 0.2798 0.187 Uiso 1 1 calc R U . . .
H21C H 0.7329 0.1127 0.2958 0.187 Uiso 1 1 calc R U . . .
C22 C 1.073(3) 0.2093(8) 0.0728(8) 0.145(6) Uani 1 1 d . . . . .
H22A H 1.1050 0.2543 0.1003 0.218 Uiso 1 1 calc R U . . .
H22B H 1.0723 0.2213 0.0217 0.218 Uiso 1 1 calc R U . . .
H22C H 1.1817 0.1714 0.0824 0.218 Uiso 1 1 calc R U . . .
H61 H 0.979(12) 0.112(4) 0.173(7) 0.16(5) Uiso 1 1 d D . . . .
H62 H 0.920(14) 0.189(3) 0.192(5) 0.09(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C6 1.313(9) . ?
N1 C2 1.377(9) . ?
N2 C8 1.121(10) . ?
N3 C9 1.147(10) . ?
N4 C10 1.143(10) . ?
N5 C11 1.136(10) . ?
N6 C19 1.473(12) . ?
N6 C20 1.513(13) . ?
N6 H61 0.928(14) . ?
N6 H62 0.924(14) . ?
C2 C7 1.400(9) . ?
C2 C3 1.423(9) . ?
C3 C4 1.365(10) . ?
C3 C10 1.459(10) . ?
C4 C5 1.425(10) . ?
C4 C11 1.443(10) . ?
C5 C6 1.432(9) . ?
C5 C12 1.483(11) . ?
C6 C13 1.495(10) . ?
C7 C9 1.420(11) . ?
C7 C8 1.429(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.381(12) . ?
C13 C14 1.383(11) . ?
C14 C15 1.417(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.352(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.406(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C21 1.513(18) . ?
C20 C22 1.460(19) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C6 N1 C2 122.2(6) . . ?
C19 N6 C20 111.1(8) . . ?
C19 N6 H61 110(7) . . ?
C20 N6 H61 110(9) . . ?
C19 N6 H62 126(6) . . ?
C20 N6 H62 96(6) . . ?
H61 N6 H62 103(2) . . ?
N1 C2 C7 115.6(6) . . ?
N1 C2 C3 116.8(6) . . ?
C7 C2 C3 127.4(6) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 C10 117.0(6) . . ?
C2 C3 C10 121.9(7) . . ?
C3 C4 C5 122.1(6) . . ?
C3 C4 C11 120.1(7) . . ?
C5 C4 C11 117.8(7) . . ?
C4 C5 C6 113.4(6) . . ?
C4 C5 C12 120.9(6) . . ?
C6 C5 C12 125.7(7) . . ?
N1 C6 C5 124.2(6) . . ?
N1 C6 C13 116.0(6) . . ?
C5 C6 C13 119.7(6) . . ?
C2 C7 C9 124.7(6) . . ?
C2 C7 C8 120.7(7) . . ?
C9 C7 C8 114.6(7) . . ?
N2 C8 C7 178.8(10) . . ?
N3 C9 C7 176.9(9) . . ?
N4 C10 C3 174.3(9) . . ?
N5 C11 C4 176.4(10) . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.5(8) . . ?
C18 C13 C6 119.3(7) . . ?
C14 C13 C6 120.2(7) . . ?
C13 C14 C15 119.8(9) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 118.5(10) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 122.7(9) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 119.3(11) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 119.2(9) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N6 C19 C21 108.5(9) . . ?
C22 C20 N6 111.0(10) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
C6 N1 C2 C7 -177.6(6) . . . . ?
C6 N1 C2 C3 -2.3(10) . . . . ?
N1 C2 C3 C4 -0.3(10) . . . . ?
C7 C2 C3 C4 174.3(7) . . . . ?
N1 C2 C3 C10 174.4(6) . . . . ?
C7 C2 C3 C10 -10.9(11) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C10 C3 C4 C5 -175.4(7) . . . . ?
C2 C3 C4 C11 -178.1(7) . . . . ?
C10 C3 C4 C11 6.9(10) . . . . ?
C3 C4 C5 C6 3.3(9) . . . . ?
C11 C4 C5 C6 -178.9(7) . . . . ?
C3 C4 C5 C12 -176.9(7) . . . . ?
C11 C4 C5 C12 0.9(10) . . . . ?
C2 N1 C6 C5 5.9(10) . . . . ?
C2 N1 C6 C13 -177.9(7) . . . . ?
C4 C5 C6 N1 -6.1(10) . . . . ?
C12 C5 C6 N1 174.1(7) . . . . ?
C4 C5 C6 C13 177.8(7) . . . . ?
C12 C5 C6 C13 -2.0(11) . . . . ?
N1 C2 C7 C9 172.5(7) . . . . ?
C3 C2 C7 C9 -2.1(11) . . . . ?
N1 C2 C7 C8 -9.3(10) . . . . ?
C3 C2 C7 C8 176.0(7) . . . . ?
N1 C6 C13 C18 -46.9(11) . . . . ?
C5 C6 C13 C18 129.5(8) . . . . ?
N1 C6 C13 C14 132.2(8) . . . . ?
C5 C6 C13 C14 -51.4(11) . . . . ?
C18 C13 C14 C15 0.1(14) . . . . ?
C6 C13 C14 C15 -179.0(8) . . . . ?
C13 C14 C15 C16 -2.4(15) . . . . ?
C14 C15 C16 C17 2.9(18) . . . . ?
C15 C16 C17 C18 -1.1(19) . . . . ?
C14 C13 C18 C17 1.7(14) . . . . ?
C6 C13 C18 C17 -179.2(9) . . . . ?
C16 C17 C18 C13 -1.3(16) . . . . ?
C20 N6 C19 C21 179.7(9) . . . . ?
C19 N6 C20 C22 -172.4(10) . . . . ?

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_site_symmetry_A
C21 H21C N5 0.96 2.61 3.558(16) 168.8 1_655
N6 H61 N2 0.928(14) 2.04(3) 2.925(10) 159(8) 3_745
N6 H62 N3 0.924(14) 2.30(6) 3.013(11) 133(7) .
N6 H62 N4 0.924(14) 2.52(6) 3.251(10) 136(7) 1_655

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.060

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ss145
_database_code_depnum_ccdc_archive 'CCDC 1903277'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;MSU
Russia
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'c17 h8 n5, c8 h20 n'
_chemical_formula_sum            'C25 H28 N6'
_chemical_formula_weight         412.53

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   7.8491(3)
_cell_length_b                   18.6184(5)
_cell_length_c                   15.9194(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.823(3)
_cell_angle_gamma                90
_cell_volume                     2292.32(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1867
_cell_measurement_theta_min      4
_cell_measurement_theta_max      60

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .16
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_T_max  0.590

_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'

_diffrn_reflns_number            16956
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.685
_diffrn_reflns_theta_max         70.587
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4332
_reflns_number_gt                2704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1978P)²+0.0121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4332
_refine_ls_number_parameters     268
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0940
_refine_ls_wR_factor_ref         0.2969
_refine_ls_wR_factor_gt          0.2666
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.002

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 0.2198(3) 0.07133(12) 0.85153(13) 0.0419(6) Uani 1 1 d . . . . .
N2 N 0.2929(6) -0.01107(19) 0.66118(19) 0.0886(12) Uani 1 1 d . . . . .
N3 N 0.4582(6) -0.16721(18) 0.8456(2) 0.0857(11) Uani 1 1 d . . . . .
N4 N 0.3578(5) -0.13512(18) 1.0377(2) 0.0865(12) Uani 1 1 d . . . . .
N5 N 0.1962(5) 0.0088(2) 1.17634(18) 0.0831(11) Uani 1 1 d . . . . .
C2 C 0.2707(4) 0.00439(14) 0.88035(16) 0.0404(7) Uani 1 1 d . . . . .
C3 C 0.2690(4) -0.01299(15) 0.96688(17) 0.0441(7) Uani 1 1 d . . . . .
C4 C 0.2130(4) 0.03884(16) 1.01947(16) 0.0453(7) Uani 1 1 d . . . . .
C5 C 0.1623(4) 0.10712(16) 0.99028(16) 0.0464(8) Uani 1 1 d . . . . .
C6 C 0.1687(4) 0.11973(14) 0.90346(16) 0.0411(7) Uani 1 1 d . . . . .
C7 C 0.3213(4) -0.04282(15) 0.81826(17) 0.0475(8) Uani 1 1 d . . . . .
C8 C 0.3197(5) -0.08141(18) 1.0034(2) 0.0575(9) Uani 1 1 d . . . . .
C9 C 0.2069(4) 0.02118(19) 1.10714(19) 0.0566(9) Uani 1 1 d . . . . .
C10 C 0.1224(4) 0.19186(14) 0.86400(15) 0.0418(7) Uani 1 1 d . . . . .
C11 C -0.0361(5) 0.22364(17) 0.86573(18) 0.0532(8) Uani 1 1 d . . . . .
H11 H -0.1165 0.2005 0.8930 0.064 Uiso 1 1 calc R U . . .
C12 C -0.0763(5) 0.28993(19) 0.8271(2) 0.0643(10) Uani 1 1 d . . . . .
H12 H -0.1839 0.3107 0.8275 0.077 Uiso 1 1 calc R U . . .
C13 C 0.0446(6) 0.32460(19) 0.7881(2) 0.0663(11) Uani 1 1 d . . . . .
H13 H 0.0186 0.3689 0.7621 0.080 Uiso 1 1 calc R U . . .
C14 C 0.2001(6) 0.29432(19) 0.7875(2) 0.0644(10) Uani 1 1 d . . . . .
H14 H 0.2811 0.3182 0.7614 0.077 Uiso 1 1 calc R U . . .
C15 C 0.2416(5) 0.22771(16) 0.82556(17) 0.0513(8) Uani 1 1 d . . . . .
H15 H 0.3498 0.2076 0.8249 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3038(5) -0.02306(17) 0.7330(2) 0.0577(9) Uani 1 1 d . . . . .
C17 C 0.3949(5) -0.11154(17) 0.8363(2) 0.0559(9) Uani 1 1 d . . . . .
C18 C 0.1149(6) 0.16404(19) 1.04979(18) 0.0653(10) Uani 1 1 d . . . . .
H18A H -0.0048 0.1591 1.0547 0.098 Uiso 1 1 calc R U . . .
H18B H 0.1340 0.2107 1.0276 0.098 Uiso 1 1 calc R U . . .
H18C H 0.1852 0.1585 1.1050 0.098 Uiso 1 1 calc R U . . .
N6 N 0.7406(3) 0.11589(12) 0.59772(13) 0.0447(7) Uani 0.620(2) 1 d D . P A 1
C20 C 0.6016(8) 0.0913(3) 0.6490(3) 0.0583(7) Uani 0.620(2) 1 d D . P A 1
H20A H 0.6375 0.0464 0.6776 0.070 Uiso 0.620(2) 1 calc R U P A 1
H20B H 0.4941 0.0826 0.6102 0.070 Uiso 0.620(2) 1 calc R U P A 1
C21 C 0.5704(7) 0.1480(3) 0.7162(3) 0.0945(8) Uani 0.620(2) 1 d D . P A 1
H21A H 0.6796 0.1642 0.7469 0.142 Uiso 0.620(2) 1 calc R U P A 1
H21B H 0.5043 0.1268 0.7553 0.142 Uiso 0.620(2) 1 calc R U P A 1
H21C H 0.5081 0.1880 0.6880 0.142 Uiso 0.620(2) 1 calc R U P A 1
C22 C 0.9073(7) 0.1257(3) 0.6632(3) 0.0583(7) Uani 0.620(2) 1 d D . P A 1
H22A H 0.9334 0.0820 0.6960 0.070 Uiso 0.620(2) 1 calc R U P A 1
H22B H 0.8925 0.1643 0.7023 0.070 Uiso 0.620(2) 1 calc R U P A 1
C23 C 1.0619(7) 0.1444(3) 0.6136(3) 0.0945(8) Uani 0.620(2) 1 d D . P A 1
H23A H 1.1586 0.1136 0.6333 0.142 Uiso 0.620(2) 1 calc R U P A 1
H23B H 1.0957 0.1936 0.6240 0.142 Uiso 0.620(2) 1 calc R U P A 1
H23C H 1.0245 0.1372 0.5535 0.142 Uiso 0.620(2) 1 calc R U P A 1
C24 C 0.7591(8) 0.0578(3) 0.5361(3) 0.0583(7) Uani 0.620(2) 1 d D . P A 1
H24A H 0.8388 0.0742 0.4999 0.070 Uiso 0.620(2) 1 calc R U P A 1
H24B H 0.6477 0.0509 0.4999 0.070 Uiso 0.620(2) 1 calc R U P A 1
C25 C 0.8207(7) -0.0139(2) 0.5719(3) 0.0945(8) Uani 0.620(2) 1 d D . P A 1
H25A H 0.9393 -0.0102 0.5992 0.142 Uiso 0.620(2) 1 calc R U P A 1
H25B H 0.8112 -0.0485 0.5266 0.142 Uiso 0.620(2) 1 calc R U P A 1
H25C H 0.7511 -0.0289 0.6128 0.142 Uiso 0.620(2) 1 calc R U P A 1
C26 C 0.6887(8) 0.1854(3) 0.5547(3) 0.0583(7) Uani 0.620(2) 1 d D . P A 1
H26A H 0.7747 0.1988 0.5204 0.070 Uiso 0.620(2) 1 calc R U P A 1
H26B H 0.6888 0.2222 0.5979 0.070 Uiso 0.620(2) 1 calc R U P A 1
C27 C 0.5099(7) 0.1844(3) 0.4973(3) 0.0945(8) Uani 0.620(2) 1 d D . P A 1
H27A H 0.5120 0.1520 0.4506 0.142 Uiso 0.620(2) 1 calc R U P A 1
H27B H 0.4817 0.2319 0.4756 0.142 Uiso 0.620(2) 1 calc R U P A 1
H27C H 0.4245 0.1688 0.5298 0.142 Uiso 0.620(2) 1 calc R U P A 1
N61 N 0.7406(3) 0.11589(12) 0.59772(13) 0.0447(7) Uani 0.380(2) 1 d D . P B 2
C201 C 0.7339(12) 0.1715(4) 0.6647(5) 0.0583(7) Uani 0.380(2) 1 d D . P B 2
H20C H 0.7125 0.2186 0.6389 0.070 Uiso 0.380(2) 1 calc R U P B 2
H20D H 0.8426 0.1730 0.7043 0.070 Uiso 0.380(2) 1 calc R U P B 2
C211 C 0.5704(7) 0.1480(3) 0.7162(3) 0.0945(8) Uani 0.380(2) 1 d D . P B 2
H21D H 0.4646 0.1450 0.6760 0.142 Uiso 0.380(2) 1 calc R U P B 2
H21E H 0.5588 0.1834 0.7587 0.142 Uiso 0.380(2) 1 calc R U P B 2
H21F H 0.5952 0.1021 0.7431 0.142 Uiso 0.380(2) 1 calc R U P B 2
C221 C 0.8765(11) 0.1430(5) 0.5422(5) 0.0583(7) Uani 0.380(2) 1 d D . P B 2
H22C H 0.8471 0.1905 0.5192 0.070 Uiso 0.380(2) 1 calc R U P B 2
H22D H 0.8845 0.1102 0.4957 0.070 Uiso 0.380(2) 1 calc R U P B 2
C231 C 1.0619(7) 0.1444(3) 0.6136(3) 0.0945(8) Uani 0.380(2) 1 d D . P B 2
H23D H 1.0462 0.1730 0.6618 0.142 Uiso 0.380(2) 1 calc R U P B 2
H23E H 1.1526 0.1647 0.5875 0.142 Uiso 0.380(2) 1 calc R U P B 2
H23F H 1.0925 0.0963 0.6319 0.142 Uiso 0.380(2) 1 calc R U P B 2
C241 C 0.7908(12) 0.0439(4) 0.6332(5) 0.0583(7) Uani 0.380(2) 1 d D . P B 2
H24C H 0.7013 0.0275 0.6638 0.070 Uiso 0.380(2) 1 calc R U P B 2
H24D H 0.8959 0.0493 0.6747 0.070 Uiso 0.380(2) 1 calc R U P B 2
C251 C 0.8207(7) -0.0139(2) 0.5719(3) 0.0945(8) Uani 0.380(2) 1 d D . P B 2
H25D H 0.7118 -0.0291 0.5399 0.142 Uiso 0.380(2) 1 calc R U P B 2
H25E H 0.8770 -0.0540 0.6029 0.142 Uiso 0.380(2) 1 calc R U P B 2
H25F H 0.8925 0.0043 0.5336 0.142 Uiso 0.380(2) 1 calc R U P B 2
C261 C 0.5728(11) 0.1107(4) 0.5354(5) 0.0583(7) Uani 0.380(2) 1 d D . P B 2
H26C H 0.4846 0.0904 0.5641 0.070 Uiso 0.380(2) 1 calc R U P B 2
H26D H 0.5884 0.0785 0.4894 0.070 Uiso 0.380(2) 1 calc R U P B 2
C271 C 0.5099(7) 0.1844(3) 0.4973(3) 0.0945(8) Uani 0.380(2) 1 d D . P B 2
H27D H 0.4568 0.2106 0.5379 0.142 Uiso 0.380(2) 1 calc R U P B 2
H27E H 0.4272 0.1773 0.4461 0.142 Uiso 0.380(2) 1 calc R U P B 2
H27F H 0.6067 0.2111 0.4842 0.142 Uiso 0.380(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C6 1.330(3) . ?
N1 C2 1.364(3) . ?
N2 C16 1.154(4) . ?
N3 C17 1.148(4) . ?
N4 C8 1.154(4) . ?
N5 C9 1.143(4) . ?
C2 C3 1.417(4) . ?
C2 C7 1.428(4) . ?
C3 C4 1.397(4) . ?
C3 C8 1.428(4) . ?
C4 C5 1.388(4) . ?
C4 C9 1.443(4) . ?
C5 C6 1.411(4) . ?
C5 C18 1.510(4) . ?
C6 C10 1.501(4) . ?
C7 C16 1.390(4) . ?
C7 C17 1.413(4) . ?
C10 C15 1.375(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.391(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.346(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N6 C24 1.484(5) . ?
N6 C26 1.489(5) . ?
N6 C22 1.539(6) . ?
N6 C20 1.540(6) . ?
C20 C21 1.552(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.595(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.499(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.539(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N61 C241 1.481(8) . ?
N61 C201 1.494(8) . ?
N61 C261 1.511(8) . ?
N61 C221 1.580(8) . ?
C201 C211 1.694(10) . ?
C201 H20C 0.9700 . ?
C201 H20D 0.9700 . ?
C211 H21D 0.9602 . ?
C211 H21E 0.9600 . ?
C211 H21F 0.9598 . ?
C221 C231 1.687(10) . ?
C221 H22C 0.9700 . ?
C221 H22D 0.9700 . ?
C231 H23D 0.9589 . ?
C231 H23E 0.9599 . ?
C231 H23F 0.9612 . ?
C241 C251 1.498(9) . ?
C241 H24C 0.9700 . ?
C241 H24D 0.9700 . ?
C251 H25D 0.9639 . ?
C251 H25E 0.9586 . ?
C251 H25F 0.9571 . ?
C261 C271 1.547(9) . ?
C261 H26C 0.9700 . ?
C261 H26D 0.9700 . ?
C271 H27D 0.9601 . ?
C271 H27E 0.9599 . ?
C271 H27F 0.9600 . ?

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
C6 N1 C2 120.8(2) . . ?
N1 C2 C3 119.0(2) . . ?
N1 C2 C7 115.4(2) . . ?
C3 C2 C7 125.6(3) . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 C8 117.8(2) . . ?
C2 C3 C8 123.4(3) . . ?
C5 C4 C3 122.3(2) . . ?
C5 C4 C9 118.5(3) . . ?
C3 C4 C9 119.2(3) . . ?
C4 C5 C6 115.1(2) . . ?
C4 C5 C18 121.3(2) . . ?
C6 C5 C18 123.5(3) . . ?
N1 C6 C5 124.1(2) . . ?
N1 C6 C10 115.0(2) . . ?
C5 C6 C10 120.8(2) . . ?
C16 C7 C17 114.0(3) . . ?
C16 C7 C2 121.3(3) . . ?
C17 C7 C2 124.6(3) . . ?
N4 C8 C3 175.7(4) . . ?
N5 C9 C4 177.3(4) . . ?
C15 C10 C11 119.0(3) . . ?
C15 C10 C6 119.1(3) . . ?
C11 C10 C6 121.9(3) . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 119.9(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N2 C16 C7 175.6(4) . . ?
N3 C17 C7 175.3(4) . . ?
C5 C18 H18A 109.5 . . ?
C5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 N6 C26 112.3(3) . . ?
C24 N6 C22 111.5(3) . . ?
C26 N6 C22 110.0(3) . . ?
C24 N6 C20 106.9(3) . . ?
C26 N6 C20 109.9(3) . . ?
C22 N6 C20 105.9(3) . . ?
N6 C20 C21 111.8(4) . . ?
N6 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N6 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 108.7(4) . . ?
N6 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
N6 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 117.3(4) . . ?
N6 C24 H24A 108.0 . . ?
C25 C24 H24A 108.0 . . ?
N6 C24 H24B 108.0 . . ?
C25 C24 H24B 108.0 . . ?
H24A C24 H24B 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 C27 114.4(4) . . ?
N6 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
N6 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C241 N61 C201 113.2(5) . . ?
C241 N61 C261 109.8(5) . . ?
C201 N61 C261 112.4(5) . . ?
C241 N61 C221 110.0(5) . . ?
C201 N61 C221 106.7(5) . . ?
C261 N61 C221 104.4(5) . . ?
N61 C201 C211 106.7(5) . . ?
N61 C201 H20C 110.4 . . ?
C211 C201 H20C 110.4 . . ?
N61 C201 H20D 110.4 . . ?
C211 C201 H20D 110.4 . . ?
H20C C201 H20D 108.6 . . ?
C201 C211 H21D 109.5 . . ?
C201 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C201 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
N61 C221 C231 102.4(5) . . ?
N61 C221 H22C 111.3 . . ?
C231 C221 H22C 111.3 . . ?
N61 C221 H22D 111.3 . . ?
C231 C221 H22D 111.3 . . ?
H22C C221 H22D 109.2 . . ?
C221 C231 H23D 109.5 . . ?
C221 C231 H23E 109.5 . . ?
H23D C231 H23E 109.6 . . ?
C221 C231 H23F 109.4 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.4 . . ?
N61 C241 C251 117.6(5) . . ?
N61 C241 H24C 107.9 . . ?
C251 C241 H24C 107.9 . . ?
N61 C241 H24D 107.9 . . ?
C251 C241 H24D 107.9 . . ?
H24C C241 H24D 107.2 . . ?
C241 C251 H25D 109.2 . . ?
C241 C251 H25E 109.6 . . ?
H25D C251 H25E 109.1 . . ?
C241 C251 H25F 109.6 . . ?
H25D C251 H25F 109.4 . . ?
H25E C251 H25F 109.9 . . ?
N61 C261 C271 112.7(5) . . ?
N61 C261 H26C 109.1 . . ?
C271 C261 H26C 109.1 . . ?
N61 C261 H26D 109.1 . . ?
C271 C261 H26D 109.1 . . ?
H26C C261 H26D 107.8 . . ?
C261 C271 H27D 109.5 . . ?
C261 C271 H27E 109.5 . . ?
H27D C271 H27E 109.5 . . ?
C261 C271 H27F 109.5 . . ?
H27D C271 H27F 109.5 . . ?
H27E C271 H27F 109.5 . . ?

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
C6 N1 C2 C3 -0.2(4) . . . . ?
C6 N1 C2 C7 179.5(3) . . . . ?
N1 C2 C3 C4 0.8(4) . . . . ?
C7 C2 C3 C4 -178.9(3) . . . . ?
N1 C2 C3 C8 180.0(3) . . . . ?
C7 C2 C3 C8 0.3(5) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C8 C3 C4 C5 179.5(3) . . . . ?
C2 C3 C4 C9 178.5(3) . . . . ?
C8 C3 C4 C9 -0.7(4) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C9 C4 C5 C6 -178.8(3) . . . . ?
C3 C4 C5 C18 -175.4(3) . . . . ?
C9 C4 C5 C18 4.8(5) . . . . ?
C2 N1 C6 C5 0.0(4) . . . . ?
C2 N1 C6 C10 177.9(2) . . . . ?
C4 C5 C6 N1 -0.4(4) . . . . ?
C18 C5 C6 N1 176.0(3) . . . . ?
C4 C5 C6 C10 -178.2(3) . . . . ?
C18 C5 C6 C10 -1.8(5) . . . . ?
N1 C2 C7 C16 -5.6(4) . . . . ?
C3 C2 C7 C16 174.1(3) . . . . ?
N1 C2 C7 C17 173.2(3) . . . . ?
C3 C2 C7 C17 -7.2(5) . . . . ?
N1 C6 C10 C15 -55.0(3) . . . . ?
C5 C6 C10 C15 122.9(3) . . . . ?
N1 C6 C10 C11 125.5(3) . . . . ?
C5 C6 C10 C11 -56.6(4) . . . . ?
C15 C10 C11 C12 1.8(4) . . . . ?
C6 C10 C11 C12 -178.7(3) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C11 C10 C15 C14 -1.4(4) . . . . ?
C6 C10 C15 C14 179.1(2) . . . . ?
C13 C14 C15 C10 0.3(5) . . . . ?
C24 N6 C20 C21 179.9(4) . . . . ?
C26 N6 C20 C21 -57.9(5) . . . . ?
C22 N6 C20 C21 60.9(5) . . . . ?
C24 N6 C22 C23 58.9(5) . . . . ?
C26 N6 C22 C23 -66.4(5) . . . . ?
C20 N6 C22 C23 174.9(4) . . . . ?
C26 N6 C24 C25 176.6(5) . . . . ?
C22 N6 C24 C25 52.6(6) . . . . ?
C20 N6 C24 C25 -62.7(6) . . . . ?
C24 N6 C26 C27 63.5(5) . . . . ?
C22 N6 C26 C27 -171.7(4) . . . . ?
C20 N6 C26 C27 -55.4(5) . . . . ?
C241 N61 C201 C211 -66.0(7) . . . . ?
C261 N61 C201 C211 59.1(7) . . . . ?
C221 N61 C201 C211 172.9(5) . . . . ?
C241 N61 C221 C231 -59.9(6) . . . . ?
C201 N61 C221 C231 63.2(6) . . . . ?
C261 N61 C221 C231 -177.7(5) . . . . ?
C201 N61 C241 C251 -173.3(6) . . . . ?
C261 N61 C241 C251 60.2(8) . . . . ?
C221 N61 C241 C251 -54.1(8) . . . . ?
C241 N61 C261 C271 178.6(6) . . . . ?
C201 N61 C261 C271 51.7(7) . . . . ?
C221 N61 C261 C271 -63.5(7) . . . . ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.112

