# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2158344'
loop_
_audit_author_name
_audit_author_address
'Shi-Qun Xiang'
;Jilin Normal University
China
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C14 H13 N3)'
_chemical_formula_sum            'C56 H52 N12'
_chemical_formula_weight         893.09
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5840(4)
_cell_length_b                   13.3019(4)
_cell_length_c                   16.7992(5)
_cell_angle_alpha                67.011(3)
_cell_angle_beta                 80.092(3)
_cell_angle_gamma                77.442(3)
_cell_volume                     2315.02(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7807
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.3300
_cell_measurement_theta_min      3.7050
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18767
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.593
_diffrn_reflns_theta_min         3.660
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -38.00   1.00    1.00    --  -41.33 -42.00 -12.00   74
  2  ω    -67.00  32.00   1.00    1.00    --  -41.33  42.00 139.00   99
  3  ω     -7.00  18.00   1.00    1.00    --   41.33 -42.00 -12.00   25
  4  ω     79.00 108.00   1.00    1.00    --   41.33  42.00 139.00   29
  5  ω     35.00 111.00   1.00    1.00    --  107.56 -42.00 -12.00   76
  6  ω     82.00 167.00   1.00    1.00    --  107.56  42.00 139.00   85
  7  ω    -32.00  -2.00   1.00    1.00    --  -41.33 125.00-150.00   30
  8  ω    -67.00  -7.00   1.00    1.00    --  -41.33 125.00 150.00   60
  9  ω      2.00  31.00   1.00    1.00    --   41.33 -99.00 -90.00   29
 10  ω     24.00  95.00   1.00    1.00    --   41.33-125.00 -30.00   71
 11  ω     54.00  86.00   1.00    1.00    --   41.33-125.00-150.00   32
 12  ω    102.00 165.00   1.00    1.00    --  107.56 111.00  60.00   63
 13  ω     51.00 108.00   1.00    1.00    --  107.56-111.00 120.00   57
 14  ω     26.00  75.00   1.00    1.00    --  107.56 -94.00 -30.00   49
 15  ω     51.00 128.00   1.00    1.00    --  107.56 -45.00 150.00   77
 16  ω     82.00 110.00   1.00    1.00    --  107.56  45.00  30.00   28
 17  ω     59.00 178.00   1.00    1.00    --  107.56  15.00-120.00  119
 18  ω     29.00 105.00   1.00    1.00    --  107.56 -94.00   0.00   76
 19  ω    122.00 172.00   1.00    1.00    --  107.56 111.00 -90.00   50
 20  ω    150.00 175.00   1.00    1.00    --  107.56 111.00-180.00   25
 21  ω     37.00 105.00   1.00    1.00    --  107.56-111.00-150.00   68
 22  ω     42.00  67.00   1.00    1.00    --  107.56 -45.00  90.00   25
 23  ω     52.00  79.00   1.00    1.00    --  107.56-143.00  -8.74   27
 24  ω     91.00 131.00   1.00    1.00    --  107.56-143.00  -8.74   40
 25  ω    113.00 138.00   1.00    1.00    --  107.56 178.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7456
_reflns_number_total             9191
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00175(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.050
_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)+(0.0570P)²+0.4996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C18(H18A,H18B), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C10(H10A,H10B),
 C1Q(H1QA,H1QB), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C2A(H2AA,H2AB)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C1(H1), C2(H2), C13(H13), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16),
 C19(H19), C1I(H1I), C1J(H1J), C1K(H1K), C1L(H1L), C1R(H1R), C1V(H1V), C1W(H1W),
  C1X(H1X), C1Y(H1Y), C21(H21)
2.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N6(H6A,H6B), N10(H10C,H10D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C17 C 1.66245(11) -0.59596(10) 0.11194(8) 0.0231(2) Uani 1 1 d . . . . .
H17 H 1.734418 -0.580787 0.121217 0.028 Uiso 1 1 calc R U . . .
C1 C 0.63960(11) 0.04942(11) 0.41937(8) 0.0265(3) Uani 1 1 d . . . . .
H1 H 0.708640 -0.002748 0.439278 0.032 Uiso 1 1 calc R U . . .
C2 C 1.45031(11) -0.58000(11) 0.13580(8) 0.0265(3) Uani 1 1 d . . . . .
H2 H 1.376026 -0.553810 0.161141 0.032 Uiso 1 1 calc R U . . .
C13 C 0.43968(11) 0.20207(11) 0.36302(9) 0.0302(3) Uani 1 1 d . . . . .
H13 H 0.370855 0.254683 0.343275 0.036 Uiso 1 1 calc R U . . .
C4 C 1.66595(12) -0.65577(10) 0.05973(8) 0.0270(3) Uani 1 1 d . . . . .
H4 H 1.739907 -0.681219 0.033548 0.032 Uiso 1 1 calc R U . . .
C5 C 0.49872(11) 0.13979(10) 0.31420(9) 0.0265(3) Uani 1 1 d . . . . .
H5 H 0.470697 0.150711 0.261020 0.032 Uiso 1 1 calc R U . . .
C6 C 1.45418(12) -0.64035(11) 0.08366(9) 0.0311(3) Uani 1 1 d . . . . .
H6 H 1.382432 -0.655539 0.074034 0.037 Uiso 1 1 calc R U . . .
C7 C 0.58076(12) 0.11280(12) 0.46745(9) 0.0325(3) Uani 1 1 d . . . . .
H7 H 0.610178 0.104033 0.519589 0.039 Uiso 1 1 calc R U . . .
N1 N 1.53279(10) -0.37478(9) 0.41222(7) 0.0292(2) Uani 1 1 d . . . . .
H1A H 1.587704 -0.396678 0.448466 0.035 Uiso 1 1 calc R U . . .
H1B H 1.476135 -0.318476 0.411626 0.035 Uiso 1 1 calc R U . . .
N2 N 0.80296(10) -0.13088(9) 0.08785(7) 0.0297(3) Uani 1 1 d . . . . .
H2A H 0.864818 -0.108996 0.051332 0.036 Uiso 1 1 calc R U . . .
H2B H 0.774668 -0.187892 0.089264 0.036 Uiso 1 1 calc R U . . .
C3 C 1.62502(10) -0.57014(10) 0.28897(7) 0.0205(2) Uani 1 1 d . . . . .
H3A H 1.591235 -0.639391 0.318185 0.025 Uiso 1 1 calc R U . . .
H3B H 1.709123 -0.589991 0.268593 0.025 Uiso 1 1 calc R U . . .
C C 1.53546(10) -0.42733(10) 0.35775(8) 0.0213(2) Uani 1 1 d . . . . .
N5 N 0.82046(10) -0.16984(9) 0.37505(7) 0.0277(2) Uani 1 1 d . . . . .
C8 C 1.70938(11) -0.55965(10) 0.41190(8) 0.0225(2) Uani 1 1 d . . . . .
C9 C 1.55493(10) -0.55773(9) 0.15107(7) 0.0200(2) Uani 1 1 d . . . . .
N N 0.96378(10) 0.09401(10) 0.03926(7) 0.0318(3) Uani 1 1 d . . . . .
N4 N 1.78456(10) -0.59574(10) 0.45703(7) 0.0313(3) Uani 1 1 d . . . . .
C12 C 0.59936(10) 0.06090(9) 0.34269(7) 0.0194(2) Uani 1 1 d . . . . .
N13 N 1.67016(10) -0.32738(9) 0.12164(7) 0.0290(2) Uani 1 1 d . . . . .
C14 C 0.75174(10) -0.07727(10) 0.14142(8) 0.0214(2) Uani 1 1 d . . . . .
C15 C 0.66464(10) -0.00567(9) 0.28724(7) 0.0184(2) Uani 1 1 d . . . . .
C16 C 0.47950(12) 0.18875(11) 0.44013(9) 0.0302(3) Uani 1 1 d . . . . .
H16 H 0.438071 0.231005 0.473748 0.036 Uiso 1 1 calc R U . . .
C18 C 1.43889(10) -0.37950(11) 0.29683(8) 0.0236(3) Uani 1 1 d . . . . .
H18A H 1.452273 -0.304842 0.255875 0.028 Uiso 1 1 calc R U . . .
H18B H 1.361403 -0.370814 0.331142 0.028 Uiso 1 1 calc R U . . .
C19 C 1.56124(13) -0.67847(11) 0.04571(8) 0.0293(3) Uani 1 1 d . . . . .
H19 H 1.563263 -0.719855 0.010310 0.035 Uiso 1 1 calc R U . . .
C1A C 1.55621(10) -0.49431(10) 0.20983(7) 0.0191(2) Uani 1 1 d . . . . .
C1B C 1.61968(10) -0.39951(10) 0.15948(8) 0.0211(2) Uani 1 1 d . . . . .
C1C C 0.64916(11) -0.12520(10) 0.20341(8) 0.0236(3) Uani 1 1 d . . . . .
H1CA H 0.680122 -0.199261 0.244834 0.028 Uiso 1 1 calc R U . . .
H1CB H 0.593117 -0.135298 0.169860 0.028 Uiso 1 1 calc R U . . .
C1D C 0.73345(10) 0.06917(10) 0.20662(7) 0.0216(2) Uani 1 1 d . . . . .
H1DA H 0.678423 0.136858 0.176333 0.026 Uiso 1 1 calc R U . . .
H1DB H 0.796481 0.092033 0.225625 0.026 Uiso 1 1 calc R U . . .
C1E C 0.88532(11) 0.05658(10) 0.08501(8) 0.0231(3) Uani 1 1 d . . . . .
C1F C 0.75171(10) -0.09861(10) 0.33770(7) 0.0204(2) Uani 1 1 d . . . . .
C1G C 1.61956(10) -0.51541(10) 0.35370(7) 0.0207(2) Uani 1 1 d . . . . .
C1H C 0.78923(10) 0.01205(10) 0.14402(7) 0.0207(2) Uani 1 1 d . . . . .
C1I C 0.97939(11) 0.07867(11) 0.36326(8) 0.0261(3) Uani 1 1 d . . . . .
H1I H 0.930861 0.052758 0.337682 0.031 Uiso 1 1 calc R U . . .
C1J C 1.17149(11) 0.09422(10) 0.38745(8) 0.0225(2) Uani 1 1 d . . . . .
H1J H 1.255670 0.078819 0.378367 0.027 Uiso 1 1 calc R U . . .
C1K C 1.11897(12) 0.15435(10) 0.43939(8) 0.0268(3) Uani 1 1 d . . . . .
H1K H 1.167066 0.180036 0.465451 0.032 Uiso 1 1 calc R U . . .
C1L C 0.92692(12) 0.13898(11) 0.41538(9) 0.0311(3) Uani 1 1 d . . . . .
H1L H 0.842773 0.154129 0.424957 0.037 Uiso 1 1 calc R U . . .
N6 N 1.30284(10) -0.12607(9) 0.08684(7) 0.0292(2) Uani 1 1 d . . . . .
H6A H 1.365021 -0.104183 0.050737 0.035 Uiso 1 1 calc R U . . .
H6B H 1.274024 -0.182303 0.087292 0.035 Uiso 1 1 calc R U . . .
C10 C 1.23542(10) 0.06916(10) 0.21018(7) 0.0206(2) Uani 1 1 d . . . . .
H10A H 1.181448 0.138258 0.180941 0.025 Uiso 1 1 calc R U . . .
H10B H 1.299248 0.089238 0.230581 0.025 Uiso 1 1 calc R U . . .
C11 C 1.38694(11) 0.05827(10) 0.08730(8) 0.0222(2) Uani 1 1 d . . . . .
N1M N 1.31858(10) -0.17446(9) 0.37713(7) 0.0289(2) Uani 1 1 d . . . . .
C1N C 1.10251(10) 0.05598(10) 0.34830(7) 0.0199(2) Uani 1 1 d . . . . .
N7 N 1.46670(10) 0.09374(10) 0.04197(7) 0.0315(3) Uani 1 1 d . . . . .
C1P C 1.25187(10) -0.07358(10) 0.14132(8) 0.0211(2) Uani 1 1 d . . . . .
C1Q C 1.14858(11) -0.12149(11) 0.20219(8) 0.0240(3) Uani 1 1 d . . . . .
H1QA H 1.178738 -0.196212 0.243080 0.029 Uiso 1 1 calc R U . . .
H1QB H 1.092597 -0.130038 0.167770 0.029 Uiso 1 1 calc R U . . .
C1R C 0.99583(12) 0.17703(11) 0.45331(8) 0.0292(3) Uani 1 1 d . . . . .
H1R H 0.959448 0.218423 0.488686 0.035 Uiso 1 1 calc R U . . .
C1S C 1.25117(10) -0.10214(10) 0.33946(8) 0.0211(2) Uani 1 1 d . . . . .
C1T C 1.16510(10) -0.00714(10) 0.28936(7) 0.0189(2) Uani 1 1 d . . . . .
C1U C 1.28979(10) 0.01441(10) 0.14567(7) 0.0202(2) Uani 1 1 d . . . . .
C1V C 0.97293(11) 0.29833(11) 0.13803(9) 0.0296(3) Uani 1 1 d . . . . .
H1V H 0.920878 0.245389 0.157968 0.036 Uiso 1 1 calc R U . . .
C1W C 1.12382(11) 0.45215(11) 0.08107(8) 0.0264(3) Uani 1 1 d . . . . .
H1W H 1.176363 0.504676 0.060949 0.032 Uiso 1 1 calc R U . . .
C1X C 0.97691(11) 0.36063(10) 0.18686(8) 0.0260(3) Uani 1 1 d . . . . .
H1X H 0.928413 0.349228 0.240327 0.031 Uiso 1 1 calc R U . . .
C1Y C 1.12039(13) 0.38871(12) 0.03299(9) 0.0326(3) Uani 1 1 d . . . . .
H1Y H 1.171034 0.397775 -0.019354 0.039 Uiso 1 1 calc R U . . .
C1O C 1.05611(10) 0.50650(9) 0.21349(7) 0.0180(2) Uani 1 1 d . . . . .
N10 N 1.03208(10) 0.63160(10) 0.41301(7) 0.0296(3) Uani 1 1 d . . . . .
H10C H 1.086591 0.609783 0.449552 0.035 Uiso 1 1 calc R U . . .
H10D H 0.975954 0.688574 0.411563 0.035 Uiso 1 1 calc R U . . .
N11 N 1.28074(10) 0.40780(10) 0.46182(7) 0.0317(3) Uani 1 1 d . . . . .
N12 N 1.17283(10) 0.67144(9) 0.12602(7) 0.0276(2) Uani 1 1 d . . . . .
C1Z C 1.12172(10) 0.59963(10) 0.16308(7) 0.0199(2) Uani 1 1 d . . . . .
C20 C 1.20675(11) 0.44459(10) 0.41580(8) 0.0227(3) Uani 1 1 d . . . . .
C21 C 1.04404(12) 0.31250(11) 0.06052(9) 0.0303(3) Uani 1 1 d . . . . .
H21 H 1.040378 0.270438 0.026783 0.036 Uiso 1 1 calc R U . . .
C22 C 1.03454(10) 0.57782(10) 0.35932(7) 0.0212(2) Uani 1 1 d . . . . .
C23 C 1.11797(10) 0.48869(10) 0.35684(7) 0.0205(2) Uani 1 1 d . . . . .
C24 C 1.05156(10) 0.43998(9) 0.15816(7) 0.0194(2) Uani 1 1 d . . . . .
C25 C 0.93878(10) 0.62570(10) 0.29757(8) 0.0237(3) Uani 1 1 d . . . . .
H25A H 0.953265 0.699801 0.256140 0.028 Uiso 1 1 calc R U . . .
H25B H 0.861031 0.635654 0.331255 0.028 Uiso 1 1 calc R U . . .
C26 C 1.12227(10) 0.43164(10) 0.29395(7) 0.0210(2) Uani 1 1 d . . . . .
H26A H 1.086210 0.363770 0.324132 0.025 Uiso 1 1 calc R U . . .
H26B H 1.206247 0.409108 0.274847 0.025 Uiso 1 1 calc R U . . .
C27 C 0.93172(10) 0.55500(10) 0.24625(8) 0.0228(2) Uani 1 1 d . . . . .
H27A H 0.885954 0.600742 0.195842 0.027 Uiso 1 1 calc R U . . .
H27B H 0.888628 0.493542 0.283587 0.027 Uiso 1 1 calc R U . . .
C28 C 1.08112(10) -0.05196(10) 0.25429(8) 0.0228(3) Uani 1 1 d . . . . .
H28A H 1.031570 -0.097596 0.303645 0.027 Uiso 1 1 calc R U . . .
H28B H 1.027405 0.011023 0.216923 0.027 Uiso 1 1 calc R U . . .
C29 C 0.58134(10) -0.05474(11) 0.25467(8) 0.0236(3) Uani 1 1 d . . . . .
H29A H 0.533535 -0.100656 0.305171 0.028 Uiso 1 1 calc R U . . .
H29B H 0.525890 0.006468 0.217414 0.028 Uiso 1 1 calc R U . . .
C2A C 1.43224(10) -0.44934(10) 0.24473(8) 0.0231(3) Uani 1 1 d . . . . .
H2AA H 1.384638 -0.403788 0.195302 0.028 Uiso 1 1 calc R U . . .
H2AB H 1.391264 -0.512272 0.282130 0.028 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
C17 H17 0.9500 . ?
C17 C4 1.3867(17) . ?
C17 C9 1.3950(17) . ?
C1 H1 0.9500 . ?
C1 C7 1.3857(18) . ?
C1 C12 1.3863(17) . ?
C2 H2 0.9500 . ?
C2 C6 1.3906(18) . ?
C2 C9 1.3945(16) . ?
C13 H13 0.9500 . ?
C13 C5 1.3850(18) . ?
C13 C16 1.383(2) . ?
C4 H4 0.9500 . ?
C4 C19 1.3896(18) . ?
C5 H5 0.9500 . ?
C5 C12 1.3990(16) . ?
C6 H6 0.9500 . ?
C6 C19 1.382(2) . ?
C7 H7 0.9500 . ?
C7 C16 1.3839(19) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C 1.3444(16) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C14 1.3432(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C1A 1.5452(15) . ?
C3 C1G 1.5137(16) . ?
C C18 1.5098(16) . ?
C C1G 1.3672(17) . ?
N5 C1F 1.1424(16) . ?
C8 N4 1.1511(16) . ?
C8 C1G 1.4210(16) . ?
C9 C1A 1.5321(16) . ?
N C1E 1.1499(16) . ?
C12 C15 1.5279(16) . ?
N13 C1B 1.1428(16) . ?
C14 C1C 1.5127(16) . ?
C14 C1H 1.3688(16) . ?
C15 C1D 1.5430(15) . ?
C15 C1F 1.4825(16) . ?
C15 C29 1.5463(15) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C2A 1.5247(17) . ?
C19 H19 0.9500 . ?
C1A C1B 1.4841(16) . ?
C1A C2A 1.5409(16) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C29 1.5213(17) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1H 1.5092(16) . ?
C1E C1H 1.4216(16) . ?
C1I H1I 0.9500 . ?
C1I C1L 1.3904(18) . ?
C1I C1N 1.3918(16) . ?
C1J H1J 0.9500 . ?
C1J C1K 1.3863(17) . ?
C1J C1N 1.3960(16) . ?
C1K H1K 0.9500 . ?
C1K C1R 1.3905(19) . ?
C1L H1L 0.9500 . ?
C1L C1R 1.379(2) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C1P 1.3445(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C1T 1.5476(15) . ?
C10 C1U 1.5112(16) . ?
C11 N7 1.1501(16) . ?
C11 C1U 1.4239(16) . ?
N1M C1S 1.1416(16) . ?
C1N C1T 1.5325(16) . ?
C1P C1Q 1.5116(16) . ?
C1P C1U 1.3673(16) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
C1Q C28 1.5215(17) . ?
C1R H1R 0.9500 . ?
C1S C1T 1.4865(16) . ?
C1T C28 1.5404(15) . ?
C1V H1V 0.9500 . ?
C1V C1X 1.3864(18) . ?
C1V C21 1.384(2) . ?
C1W H1W 0.9500 . ?
C1W C1Y 1.3872(18) . ?
C1W C24 1.3878(17) . ?
C1X H1X 0.9500 . ?
C1X C24 1.3966(16) . ?
C1Y H1Y 0.9500 . ?
C1Y C21 1.3807(19) . ?
C1O C1Z 1.4826(15) . ?
C1O C24 1.5261(16) . ?
C1O C26 1.5424(15) . ?
C1O C27 1.5477(16) . ?
N10 H10C 0.8800 . ?
N10 H10D 0.8800 . ?
N10 C22 1.3463(16) . ?
N11 C20 1.1498(16) . ?
N12 C1Z 1.1424(16) . ?
C20 C23 1.4203(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.3667(17) . ?
C22 C25 1.5116(16) . ?
C23 C26 1.5120(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C27 1.5250(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?

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
C4 C17 H17 119.5 . . ?
C4 C17 C9 121.05(11) . . ?
C9 C17 H17 119.5 . . ?
C7 C1 H1 119.5 . . ?
C7 C1 C12 121.08(12) . . ?
C12 C1 H1 119.5 . . ?
C6 C2 H2 119.8 . . ?
C6 C2 C9 120.33(12) . . ?
C9 C2 H2 119.8 . . ?
C5 C13 H13 119.5 . . ?
C16 C13 H13 119.5 . . ?
C16 C13 C5 120.93(12) . . ?
C17 C4 H4 120.0 . . ?
C17 C4 C19 119.98(12) . . ?
C19 C4 H4 120.0 . . ?
C13 C5 H5 119.8 . . ?
C13 C5 C12 120.42(12) . . ?
C12 C5 H5 119.8 . . ?
C2 C6 H6 119.6 . . ?
C19 C6 C2 120.71(12) . . ?
C19 C6 H6 119.6 . . ?
C1 C7 H7 119.7 . . ?
C16 C7 C1 120.53(13) . . ?
C16 C7 H7 119.7 . . ?
H1A N1 H1B 120.0 . . ?
C N1 H1A 120.0 . . ?
C N1 H1B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C14 N2 H2A 120.0 . . ?
C14 N2 H2B 120.0 . . ?
H3A C3 H3B 107.9 . . ?
C1A C3 H3A 109.2 . . ?
C1A C3 H3B 109.2 . . ?
C1G C3 H3A 109.2 . . ?
C1G C3 H3B 109.2 . . ?
C1G C3 C1A 112.24(10) . . ?
N1 C C18 114.88(11) . . ?
N1 C C1G 124.42(11) . . ?
C1G C C18 120.67(11) . . ?
N4 C8 C1G 177.97(13) . . ?
C17 C9 C1A 118.98(10) . . ?
C2 C9 C17 118.47(11) . . ?
C2 C9 C1A 122.55(11) . . ?
C1 C12 C5 118.17(11) . . ?
C1 C12 C15 122.05(10) . . ?
C5 C12 C15 119.71(10) . . ?
N2 C14 C1C 115.08(10) . . ?
N2 C14 C1H 124.28(11) . . ?
C1H C14 C1C 120.60(11) . . ?
C12 C15 C1D 109.71(9) . . ?
C12 C15 C29 113.62(9) . . ?
C1D C15 C29 107.50(9) . . ?
C1F C15 C12 110.02(9) . . ?
C1F C15 C1D 107.98(9) . . ?
C1F C15 C29 107.82(10) . . ?
C13 C16 C7 118.83(12) . . ?
C13 C16 H16 120.6 . . ?
C7 C16 H16 120.6 . . ?
C C18 H18A 108.7 . . ?
C C18 H18B 108.7 . . ?
C C18 C2A 114.15(10) . . ?
H18A C18 H18B 107.6 . . ?
C2A C18 H18A 108.7 . . ?
C2A C18 H18B 108.7 . . ?
C4 C19 H19 120.3 . . ?
C6 C19 C4 119.46(12) . . ?
C6 C19 H19 120.3 . . ?
C9 C1A C3 109.86(9) . . ?
C9 C1A C2A 114.58(9) . . ?
C1B C1A C3 108.12(9) . . ?
C1B C1A C9 108.17(9) . . ?
C1B C1A C2A 108.39(10) . . ?
C2A C1A C3 107.56(9) . . ?
N13 C1B C1A 178.78(13) . . ?
C14 C1C H1CA 108.7 . . ?
C14 C1C H1CB 108.7 . . ?
C14 C1C C29 114.36(10) . . ?
H1CA C1C H1CB 107.6 . . ?
C29 C1C H1CA 108.7 . . ?
C29 C1C H1CB 108.7 . . ?
C15 C1D H1DA 109.1 . . ?
C15 C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.8 . . ?
C1H C1D C15 112.45(10) . . ?
C1H C1D H1DA 109.1 . . ?
C1H C1D H1DB 109.1 . . ?
N C1E C1H 177.67(13) . . ?
N5 C1F C15 178.56(13) . . ?
C C1G C3 123.83(10) . . ?
C C1G C8 119.84(11) . . ?
C8 C1G C3 116.33(10) . . ?
C14 C1H C1D 123.75(11) . . ?
C14 C1H C1E 119.96(11) . . ?
C1E C1H C1D 116.29(10) . . ?
C1L C1I H1I 119.8 . . ?
C1L C1I C1N 120.47(12) . . ?
C1N C1I H1I 119.8 . . ?
C1K C1J H1J 119.5 . . ?
C1K C1J C1N 120.98(11) . . ?
C1N C1J H1J 119.5 . . ?
C1J C1K H1K 120.0 . . ?
C1J C1K C1R 119.95(12) . . ?
C1R C1K H1K 120.0 . . ?
C1I C1L H1L 119.7 . . ?
C1R C1L C1I 120.64(12) . . ?
C1R C1L H1L 119.7 . . ?
H6A N6 H6B 120.0 . . ?
C1P N6 H6A 120.0 . . ?
C1P N6 H6B 120.0 . . ?
H10A C10 H10B 107.9 . . ?
C1T C10 H10A 109.2 . . ?
C1T C10 H10B 109.2 . . ?
C1U C10 H10A 109.2 . . ?
C1U C10 H10B 109.2 . . ?
C1U C10 C1T 112.05(10) . . ?
N7 C11 C1U 178.18(13) . . ?
C1I C1N C1J 118.45(11) . . ?
C1I C1N C1T 122.73(11) . . ?
C1J C1N C1T 118.82(10) . . ?
N6 C1P C1Q 114.92(10) . . ?
N6 C1P C1U 124.49(11) . . ?
C1U C1P C1Q 120.56(11) . . ?
C1P C1Q H1QA 108.7 . . ?
C1P C1Q H1QB 108.7 . . ?
C1P C1Q C28 114.17(10) . . ?
H1QA C1Q H1QB 107.6 . . ?
C28 C1Q H1QA 108.7 . . ?
C28 C1Q H1QB 108.7 . . ?
C1K C1R H1R 120.2 . . ?
C1L C1R C1K 119.51(12) . . ?
C1L C1R H1R 120.2 . . ?
N1M C1S C1T 179.02(14) . . ?
C1N C1T C10 109.86(9) . . ?
C1N C1T C28 114.48(9) . . ?
C1S C1T C10 108.08(9) . . ?
C1S C1T C1N 108.35(9) . . ?
C1S C1T C28 108.37(10) . . ?
C28 C1T C10 107.52(9) . . ?
C11 C1U C10 116.62(10) . . ?
C1P C1U C10 123.96(10) . . ?
C1P C1U C11 119.42(11) . . ?
C1X C1V H1V 119.7 . . ?
C21 C1V H1V 119.7 . . ?
C21 C1V C1X 120.65(12) . . ?
C1Y C1W H1W 119.5 . . ?
C1Y C1W C24 120.93(12) . . ?
C24 C1W H1W 119.5 . . ?
C1V C1X H1X 119.7 . . ?
C1V C1X C24 120.62(12) . . ?
C24 C1X H1X 119.7 . . ?
C1W C1Y H1Y 119.7 . . ?
C21 C1Y C1W 120.61(13) . . ?
C21 C1Y H1Y 119.7 . . ?
C1Z C1O C24 110.18(9) . . ?
C1Z C1O C26 107.97(9) . . ?
C1Z C1O C27 107.98(10) . . ?
C24 C1O C26 109.66(9) . . ?
C24 C1O C27 113.33(9) . . ?
C26 C1O C27 107.54(9) . . ?
H10C N10 H10D 120.0 . . ?
C22 N10 H10C 120.0 . . ?
C22 N10 H10D 120.0 . . ?
N12 C1Z C1O 178.41(12) . . ?
N11 C20 C23 178.03(13) . . ?
C1V C21 H21 120.5 . . ?
C1Y C21 C1V 118.99(12) . . ?
C1Y C21 H21 120.5 . . ?
N10 C22 C23 124.22(11) . . ?
N10 C22 C25 114.92(10) . . ?
C23 C22 C25 120.83(11) . . ?
C20 C23 C26 116.44(10) . . ?
C22 C23 C20 119.91(11) . . ?
C22 C23 C26 123.65(10) . . ?
C1W C24 C1X 118.17(11) . . ?
C1W C24 C1O 121.93(10) . . ?
C1X C24 C1O 119.84(11) . . ?
C22 C25 H25A 108.7 . . ?
C22 C25 H25B 108.7 . . ?
C22 C25 C27 114.26(10) . . ?
H25A C25 H25B 107.6 . . ?
C27 C25 H25A 108.7 . . ?
C27 C25 H25B 108.7 . . ?
C1O C26 H26A 109.1 . . ?
C1O C26 H26B 109.1 . . ?
C23 C26 C1O 112.40(10) . . ?
C23 C26 H26A 109.1 . . ?
C23 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C1O C27 H27A 109.2 . . ?
C1O C27 H27B 109.2 . . ?
C25 C27 C1O 112.25(9) . . ?
C25 C27 H27A 109.2 . . ?
C25 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C1Q C28 C1T 112.20(9) . . ?
C1Q C28 H28A 109.2 . . ?
C1Q C28 H28B 109.2 . . ?
C1T C28 H28A 109.2 . . ?
C1T C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C15 C29 H29A 109.1 . . ?
C15 C29 H29B 109.1 . . ?
C1C C29 C15 112.46(9) . . ?
C1C C29 H29A 109.1 . . ?
C1C C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C18 C2A C1A 112.18(9) . . ?
C18 C2A H2AA 109.2 . . ?
C18 C2A H2AB 109.2 . . ?
C1A C2A H2AA 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?

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
C17 C4 C19 C6 0.44(19) . . . . ?
C17 C9 C1A C3 -62.65(13) . . . . ?
C17 C9 C1A C1B 55.16(14) . . . . ?
C17 C9 C1A C2A 176.16(10) . . . . ?
C1 C7 C16 C13 -1.5(2) . . . . ?
C1 C12 C15 C1D -104.17(12) . . . . ?
C1 C12 C15 C1F 14.48(15) . . . . ?
C1 C12 C15 C29 135.47(12) . . . . ?
C2 C6 C19 C4 -0.2(2) . . . . ?
C2 C9 C1A C3 116.61(12) . . . . ?
C2 C9 C1A C1B -125.59(12) . . . . ?
C2 C9 C1A C2A -4.58(16) . . . . ?
C13 C5 C12 C1 -1.77(18) . . . . ?
C13 C5 C12 C15 -178.95(11) . . . . ?
C4 C17 C9 C2 -0.66(18) . . . . ?
C4 C17 C9 C1A 178.62(11) . . . . ?
C5 C13 C16 C7 0.8(2) . . . . ?
C5 C12 C15 C1D 72.90(13) . . . . ?
C5 C12 C15 C1F -168.45(10) . . . . ?
C5 C12 C15 C29 -47.46(14) . . . . ?
C6 C2 C9 C17 0.90(18) . . . . ?
C6 C2 C9 C1A -178.36(11) . . . . ?
C7 C1 C12 C5 1.13(19) . . . . ?
C7 C1 C12 C15 178.25(12) . . . . ?
N1 C C18 C2A -171.71(11) . . . . ?
N1 C C1G C3 -176.81(11) . . . . ?
N1 C C1G C8 2.41(19) . . . . ?
N2 C14 C1C C29 -171.90(11) . . . . ?
N2 C14 C1H C1D -177.86(11) . . . . ?
N2 C14 C1H C1E 2.67(19) . . . . ?
C3 C1A C2A C18 62.03(12) . . . . ?
C C18 C2A C1A -42.51(14) . . . . ?
C9 C17 C4 C19 0.00(18) . . . . ?
C9 C2 C6 C19 -0.5(2) . . . . ?
C9 C1A C2A C18 -175.52(10) . . . . ?
C12 C1 C7 C16 0.5(2) . . . . ?
C12 C15 C1D C1H -173.80(9) . . . . ?
C12 C15 C29 C1C -177.19(10) . . . . ?
C14 C1C C29 C15 -41.54(14) . . . . ?
C15 C1D C1H C14 21.41(16) . . . . ?
C15 C1D C1H C1E -159.09(10) . . . . ?
C16 C13 C5 C12 0.81(19) . . . . ?
C18 C C1G C3 1.12(18) . . . . ?
C18 C C1G C8 -179.66(11) . . . . ?
C1A C3 C1G C 19.83(16) . . . . ?
C1A C3 C1G C8 -159.42(10) . . . . ?
C1B C1A C2A C18 -54.64(13) . . . . ?
C1C C14 C1H C1D -0.17(18) . . . . ?
C1C C14 C1H C1E -179.64(11) . . . . ?
C1D C15 C29 C1C 61.21(13) . . . . ?
C1F C15 C1D C1H 66.29(12) . . . . ?
C1F C15 C29 C1C -54.98(13) . . . . ?
C1G C3 C1A C9 -174.69(9) . . . . ?
C1G C3 C1A C1B 67.48(12) . . . . ?
C1G C3 C1A C2A -49.37(12) . . . . ?
C1G C C18 C2A 10.18(17) . . . . ?
C1H C14 C1C C29 10.21(17) . . . . ?
C1I C1L C1R C1K -0.2(2) . . . . ?
C1I C1N C1T C10 116.15(12) . . . . ?
C1I C1N C1T C1S -125.98(12) . . . . ?
C1I C1N C1T C28 -4.93(16) . . . . ?
C1J C1K C1R C1L 0.22(19) . . . . ?
C1J C1N C1T C10 -62.64(13) . . . . ?
C1J C1N C1T C1S 55.23(13) . . . . ?
C1J C1N C1T C28 176.28(10) . . . . ?
C1K C1J C1N C1I -0.62(18) . . . . ?
C1K C1J C1N C1T 178.22(11) . . . . ?
C1L C1I C1N C1J 0.61(18) . . . . ?
C1L C1I C1N C1T -178.18(11) . . . . ?
N6 C1P C1Q C28 -171.81(11) . . . . ?
N6 C1P C1U C10 -176.91(11) . . . . ?
N6 C1P C1U C11 2.46(19) . . . . ?
C10 C1T C28 C1Q 62.17(13) . . . . ?
C1N C1I C1L C1R -0.2(2) . . . . ?
C1N C1J C1K C1R 0.21(18) . . . . ?
C1N C1T C28 C1Q -175.47(10) . . . . ?
C1P C1Q C28 C1T -42.49(14) . . . . ?
C1Q C1P C1U C10 0.93(18) . . . . ?
C1Q C1P C1U C11 -179.70(11) . . . . ?
C1S C1T C28 C1Q -54.43(13) . . . . ?
C1T C10 C1U C11 -159.25(10) . . . . ?
C1T C10 C1U C1P 20.14(16) . . . . ?
C1U C10 C1T C1N -174.79(9) . . . . ?
C1U C10 C1T C1S 67.17(12) . . . . ?
C1U C10 C1T C28 -49.61(12) . . . . ?
C1U C1P C1Q C28 10.16(17) . . . . ?
C1V C1X C24 C1W -1.90(18) . . . . ?
C1V C1X C24 C1O -179.07(11) . . . . ?
C1W C1Y C21 C1V -1.6(2) . . . . ?
C1X C1V C21 C1Y 0.9(2) . . . . ?
C1Y C1W C24 C1X 1.19(19) . . . . ?
C1Y C1W C24 C1O 178.29(12) . . . . ?
N10 C22 C23 C20 2.55(19) . . . . ?
N10 C22 C23 C26 -177.70(11) . . . . ?
N10 C22 C25 C27 -171.83(11) . . . . ?
C1Z C1O C24 C1W 14.14(15) . . . . ?
C1Z C1O C24 C1X -168.81(10) . . . . ?
C1Z C1O C26 C23 66.41(12) . . . . ?
C1Z C1O C27 C25 -54.85(12) . . . . ?
C20 C23 C26 C1O -159.07(10) . . . . ?
C21 C1V C1X C24 0.90(19) . . . . ?
C22 C23 C26 C1O 21.18(16) . . . . ?
C22 C25 C27 C1O -41.65(14) . . . . ?
C23 C22 C25 C27 10.15(17) . . . . ?
C24 C1W C1Y C21 0.6(2) . . . . ?
C24 C1O C26 C23 -173.52(9) . . . . ?
C24 C1O C27 C25 -177.20(10) . . . . ?
C25 C22 C23 C20 -179.62(11) . . . . ?
C25 C22 C23 C26 0.13(18) . . . . ?
C26 C1O C24 C1W -104.58(12) . . . . ?
C26 C1O C24 C1X 72.48(13) . . . . ?
C26 C1O C27 C25 61.43(12) . . . . ?
C27 C1O C24 C1W 135.25(12) . . . . ?
C27 C1O C24 C1X -47.70(14) . . . . ?
C27 C1O C26 C23 -49.88(12) . . . . ?
C29 C15 C1D C1H -49.79(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2158132'
loop_
_audit_author_name
_audit_author_address
'Shi-Qun Xiang'
;Jilin Normal University
China
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H18 N4'
_chemical_formula_sum            'C21 H18 N4'
_chemical_formula_weight         326.39
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.1541(2)
_cell_length_b                   16.1600(8)
_cell_length_c                   18.3677(9)
_cell_angle_alpha                68.234(5)
_cell_angle_beta                 89.533(4)
_cell_angle_gamma                84.560(4)
_cell_volume                     1688.08(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4568
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      74.2670
_cell_measurement_theta_min      4.6090
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.8975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12220
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         4.60
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5120
_reflns_number_total             6364
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.9671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Others
 Fixed Sof: C1(0.5) C5(0.5) C7(0.5) C8(0.5) H1A(0.5) H1B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C28(H28A,H28B), C36(H36A,H36B), C15(H15A,H15B), C23(H23A,
 H23B), C29(H29A,H29B)
3.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C24(H24), C25(H25), C35(H35), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C45(H45), C30(H30), C34(H34), C41(H41), C43(H43), C44(H44),
  C46(H46), C2(H2)
3.c X=CH2 refined with riding coordinates:
 N13(H13A,H13B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9336(3) 0.83788(10) 0.16574(9) 0.0208(3) Uani 1 1 d . . .
C3 C 0.8609(3) 0.91756(12) 0.16906(11) 0.0197(4) Uani 1 1 d . . .
C4 C 1.1177(3) 0.83489(12) 0.12704(10) 0.0196(4) Uani 1 1 d . . .
N5 N 1.2303(3) 0.90375(10) 0.08752(9) 0.0216(3) Uani 1 1 d . . .
C6 C 1.1549(3) 0.98353(12) 0.09125(10) 0.0192(4) Uani 1 1 d . . .
N9 N 1.3923(3) 1.08325(12) 0.22772(11) 0.0282(4) Uani 1 1 d . . .
N13 N 0.6749(3) 0.92126(11) 0.20694(11) 0.0275(4) Uani 1 1 d . . .
H13A H 0.6064 0.8729 0.2282 0.033 Uiso 1 1 calc R . .
H13B H 0.6215 0.9721 0.2105 0.033 Uiso 1 1 calc R . .
C14 C 1.2061(3) 0.74561(12) 0.12738(11) 0.0210(4) Uani 1 1 d . . .
C16 C 0.9768(3) 0.99385(12) 0.13429(11) 0.0199(4) Uani 1 1 d . . .
C20 C 1.0822(3) 0.67293(14) 0.15526(12) 0.0265(4) Uani 1 1 d . . .
H20 H 0.9410 0.6801 0.1747 0.032 Uiso 1 1 calc R . .
C22 C 0.8983(3) 1.08118(12) 0.14225(12) 0.0232(4) Uani 1 1 d . . .
H22A H 0.8548 1.0692 0.1970 0.028 Uiso 1 1 calc R . .
H22B H 0.7676 1.1087 0.1076 0.028 Uiso 1 1 calc R . .
C24 C 1.4139(3) 0.73357(14) 0.10008(13) 0.0288(4) Uani 1 1 d . . .
H24 H 1.5012 0.7823 0.0820 0.035 Uiso 1 1 calc R . .
C25 C 1.1637(4) 0.59008(14) 0.15476(14) 0.0325(5) Uani 1 1 d . . .
H25 H 1.0787 0.5407 0.1742 0.039 Uiso 1 1 calc R . .
C27 C 1.0740(3) 1.14771(12) 0.12092(11) 0.0203(4) Uani 1 1 d . . .
C28 C 1.2804(3) 1.06126(13) 0.04552(11) 0.0238(4) Uani 1 1 d . . .
H28A H 1.2984 1.0625 -0.0085 0.029 Uiso 1 1 calc R . .
H28B H 1.4278 1.0519 0.0701 0.029 Uiso 1 1 calc R . .
C31 C 0.9885(3) 1.24120(13) 0.11831(12) 0.0234(4) Uani 1 1 d . . .
C33 C 1.2513(3) 1.11146(12) 0.18194(11) 0.0200(4) Uani 1 1 d . . .
C35 C 1.1244(3) 1.31021(14) 0.09155(13) 0.0290(4) Uani 1 1 d . . .
H35 H 1.2671 1.2987 0.0752 0.035 Uiso 1 1 calc R . .
C36 C 1.1702(4) 1.15141(13) 0.04143(12) 0.0274(4) Uani 1 1 d . . .
H36A H 1.0514 1.1714 0.0008 0.033 Uiso 1 1 calc R . .
H36B H 1.2780 1.1962 0.0254 0.033 Uiso 1 1 calc R . .
C37 C 1.4942(4) 0.65091(15) 0.09909(14) 0.0337(5) Uani 1 1 d . . .
H37 H 1.6356 0.6434 0.0799 0.040 Uiso 1 1 calc R . .
C38 C 0.7822(3) 1.25905(14) 0.14396(15) 0.0327(5) Uani 1 1 d . . .
H38 H 0.6887 1.2126 0.1633 0.039 Uiso 1 1 calc R . .
C39 C 0.7120(4) 1.34442(16) 0.14156(17) 0.0402(6) Uani 1 1 d . . .
H39 H 0.5713 1.3559 0.1594 0.048 Uiso 1 1 calc R . .
C40 C 1.0534(4) 1.39533(15) 0.08863(15) 0.0360(5) Uani 1 1 d . . .
H40 H 1.1468 1.4419 0.0698 0.043 Uiso 1 1 calc R . .
C42 C 1.3688(4) 0.57910(14) 0.12598(14) 0.0334(5) Uani 1 1 d . . .
H42 H 1.4233 0.5227 0.1247 0.040 Uiso 1 1 calc R . .
C45 C 0.8467(4) 1.41261(15) 0.11316(16) 0.0402(6) Uani 1 1 d . . .
H45 H 0.7975 1.4712 0.1105 0.048 Uiso 1 1 calc R . .
N2 N 0.9198(3) 0.49674(11) 0.32607(10) 0.0245(4) Uani 1 1 d . . .
N7 N 1.2259(3) 0.48997(11) 0.40828(10) 0.0240(3) Uani 1 1 d . . .
N8 N 1.3615(3) 0.78226(11) 0.29187(10) 0.0260(4) Uani 1 1 d . . .
C10 C 1.1130(3) 0.46051(13) 0.36240(11) 0.0225(4) Uani 1 1 d . . .
C11 C 0.9550(3) 0.61660(13) 0.37225(11) 0.0217(4) Uani 1 1 d . . .
C12 C 0.8399(3) 0.57477(13) 0.33094(11) 0.0229(4) Uani 1 1 d . . .
C15 C 0.8737(3) 0.70806(13) 0.37060(12) 0.0238(4) Uani 1 1 d . . .
H15A H 0.7497 0.7027 0.4062 0.029 Uiso 1 1 calc R . .
H15B H 0.8195 0.7462 0.3169 0.029 Uiso 1 1 calc R . .
C17 C 1.1423(3) 0.56856(12) 0.41281(11) 0.0216(4) Uani 1 1 d . . .
N18 N 0.6448(3) 0.61097(13) 0.29410(12) 0.0306(4) Uani 1 1 d . . .
C19 C 1.2232(3) 0.77105(12) 0.33579(11) 0.0196(4) Uani 1 1 d . . .
C21 C 1.2099(3) 0.37832(13) 0.35097(11) 0.0248(4) Uani 1 1 d . . .
C23 C 1.2714(3) 0.60173(13) 0.46439(11) 0.0249(4) Uani 1 1 d . . .
H23A H 1.4168 0.6143 0.4418 0.030 Uiso 1 1 calc R . .
H23B H 1.2940 0.5536 0.5169 0.030 Uiso 1 1 calc R . .
C26 C 1.0541(3) 0.75362(12) 0.39577(11) 0.0209(4) Uani 1 1 d . . .
C29 C 1.1624(4) 0.68604(13) 0.47386(11) 0.0265(4) Uani 1 1 d . . .
H29A H 1.2731 0.7151 0.4922 0.032 Uiso 1 1 calc R . .
H29B H 1.0500 0.6691 0.5142 0.032 Uiso 1 1 calc R . .
C30 C 1.5168(4) 0.26925(15) 0.36196(14) 0.0352(5) Uani 1 1 d . . .
H30 H 1.6652 0.2477 0.3767 0.042 Uiso 1 1 calc R . .
C32 C 0.9669(3) 0.84173(13) 0.40400(12) 0.0249(4) Uani 1 1 d . . .
C34 C 1.4279(3) 0.34668(14) 0.37192(13) 0.0303(5) Uani 1 1 d . . .
H34 H 1.5160 0.3780 0.3930 0.036 Uiso 1 1 calc R . .
C41 C 1.1760(4) 0.25555(16) 0.30822(14) 0.0373(5) Uani 1 1 d . . .
H41 H 1.0897 0.2247 0.2859 0.045 Uiso 1 1 calc R . .
C43 C 1.0849(4) 0.33262(15) 0.31795(13) 0.0318(5) Uani 1 1 d . . .
H43 H 0.9372 0.3544 0.3021 0.038 Uiso 1 1 calc R . .
C44 C 1.0681(5) 0.91893(16) 0.36995(16) 0.0438(6) Uani 1 1 d . . .
H44 H 1.1928 0.9185 0.3392 0.053 Uiso 1 1 calc R . .
C46 C 1.3906(4) 0.22329(15) 0.33067(14) 0.0372(5) Uani 1 1 d . . .
H46 H 1.4513 0.1700 0.3247 0.045 Uiso 1 1 calc R . .
C49 C 0.8108(5) 1.00009(18) 0.42384(17) 0.0503(7) Uani 1 1 d . . .
H18A H 0.590(4) 0.5821(19) 0.2679(16) 0.038(7) Uiso 1 1 d . . .
H18B H 0.585(5) 0.666(2) 0.2916(17) 0.045(8) Uiso 1 1 d . . .
C1 C 0.801(3) 0.8437(8) 0.4554(7) 0.034(3) Uani 0.50 1 d P . .
C2 C 0.9901(6) 0.99759(18) 0.38001(18) 0.0562(8) Uani 1 1 d . . .
H2 H 1.0623 1.0501 0.3561 0.067 Uiso 1 1 calc R . .
C5 C 0.716(4) 0.9192(11) 0.4642(9) 0.045(3) Uani 0.50 1 d P . .
C7 C 0.700(4) 0.9304(14) 0.4486(13) 0.085(6) Uani 0.50 1 d P . .
C8 C 0.769(3) 0.8458(13) 0.4414(11) 0.066(5) Uani 0.50 1 d P . .
H49 H 0.759(5) 1.055(2) 0.431(2) 0.065(10) Uiso 1 1 d . . .
H1A H 0.720(10) 0.782(4) 0.484(3) 0.024(13) Uiso 0.50 1 d P . .
H1B H 0.667(17) 0.808(8) 0.450(7) 0.11(4) Uiso 0.50 1 d P . .
H5 H 0.582(7) 0.917(3) 0.492(2) 0.081(12) Uiso 1 1 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 C3 1.345(2) . ?
N1 C4 1.339(2) . ?
C3 N13 1.343(2) . ?
C3 C16 1.418(3) . ?
C4 N5 1.336(2) . ?
C4 C14 1.491(2) . ?
N5 C6 1.354(2) . ?
C6 C16 1.380(3) . ?
C6 C28 1.507(3) . ?
N9 C33 1.149(3) . ?
N13 H13A 0.8800 . ?
N13 H13B 0.8800 . ?
C14 C20 1.393(3) . ?
C14 C24 1.393(3) . ?
C16 C22 1.506(2) . ?
C20 H20 0.9500 . ?
C20 C25 1.388(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C27 1.543(2) . ?
C24 H24 0.9500 . ?
C24 C37 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C42 1.386(3) . ?
C27 C31 1.535(2) . ?
C27 C33 1.484(3) . ?
C27 C36 1.554(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C36 1.523(3) . ?
C31 C35 1.396(3) . ?
C31 C38 1.392(3) . ?
C35 H35 0.9500 . ?
C35 C40 1.385(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C42 1.387(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(3) . ?
C39 H39 0.9500 . ?
C39 C45 1.383(3) . ?
C40 H40 0.9500 . ?
C40 C45 1.384(3) . ?
C42 H42 0.9500 . ?
C45 H45 0.9500 . ?
N2 C10 1.339(3) . ?
N2 C12 1.344(3) . ?
N7 C10 1.338(3) . ?
N7 C17 1.356(2) . ?
N8 C19 1.148(3) . ?
C10 C21 1.489(3) . ?
C11 C12 1.419(3) . ?
C11 C15 1.504(3) . ?
C11 C17 1.379(3) . ?
C12 N18 1.352(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C26 1.551(3) . ?
C17 C23 1.512(3) . ?
N18 H18A 0.87(3) . ?
N18 H18B 0.92(3) . ?
C19 C26 1.477(3) . ?
C21 C34 1.394(3) . ?
C21 C43 1.397(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C29 1.529(3) . ?
C26 C29 1.552(3) . ?
C26 C32 1.534(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C34 1.392(3) . ?
C30 C46 1.385(3) . ?
C32 C44 1.378(3) . ?
C32 C1 1.389(14) . ?
C32 C8 1.399(18) . ?
C34 H34 0.9500 . ?
C41 H41 0.9500 . ?
C41 C43 1.389(3) . ?
C41 C46 1.380(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C2 1.392(3) . ?
C46 H46 0.9500 . ?
C49 C2 1.367(4) . ?
C49 C5 1.422(17) . ?
C49 C7 1.30(2) . ?
C49 H49 0.97(4) . ?
C1 C5 1.35(2) . ?
C1 C7 1.44(3) . ?
C1 H1A 1.10(7) . ?
C1 H1B 1.07(11) . ?
C2 H2 0.9500 . ?
C5 C8 1.41(3) . ?
C5 H5 0.96(5) . ?
C7 C8 1.45(3) . ?
C7 H5 1.05(4) . ?
C8 H1A 1.10(6) . ?
C8 H1B 0.89(12) . ?

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
C4 N1 C3 116.70(16) . . ?
N1 C3 C16 121.24(17) . . ?
N13 C3 N1 116.99(16) . . ?
N13 C3 C16 121.77(17) . . ?
N1 C4 C14 116.84(16) . . ?
N5 C4 N1 126.85(17) . . ?
N5 C4 C14 116.31(17) . . ?
C4 N5 C6 115.67(16) . . ?
N5 C6 C16 122.90(17) . . ?
N5 C6 C28 115.45(16) . . ?
C16 C6 C28 121.65(17) . . ?
C3 N13 H13A 120.0 . . ?
C3 N13 H13B 120.0 . . ?
H13A N13 H13B 120.0 . . ?
C20 C14 C4 120.44(17) . . ?
C24 C14 C4 120.51(17) . . ?
C24 C14 C20 119.05(18) . . ?
C3 C16 C22 120.27(17) . . ?
C6 C16 C3 116.26(17) . . ?
C6 C16 C22 123.41(17) . . ?
C14 C20 H20 119.8 . . ?
C25 C20 C14 120.38(19) . . ?
C25 C20 H20 119.8 . . ?
C16 C22 H22A 109.1 . . ?
C16 C22 H22B 109.1 . . ?
C16 C22 C27 112.50(15) . . ?
H22A C22 H22B 107.8 . . ?
C27 C22 H22A 109.1 . . ?
C27 C22 H22B 109.1 . . ?
C14 C24 H24 119.8 . . ?
C37 C24 C14 120.41(19) . . ?
C37 C24 H24 119.8 . . ?
C20 C25 H25 119.9 . . ?
C42 C25 C20 120.22(19) . . ?
C42 C25 H25 119.9 . . ?
C22 C27 C36 107.92(15) . . ?
C31 C27 C22 113.34(15) . . ?
C31 C27 C36 111.71(15) . . ?
C33 C27 C22 107.82(15) . . ?
C33 C27 C31 107.74(15) . . ?
C33 C27 C36 108.13(16) . . ?
C6 C28 H28A 108.9 . . ?
C6 C28 H28B 108.9 . . ?
C6 C28 C36 113.37(16) . . ?
H28A C28 H28B 107.7 . . ?
C36 C28 H28A 108.9 . . ?
C36 C28 H28B 108.9 . . ?
C35 C31 C27 119.01(17) . . ?
C38 C31 C27 122.28(17) . . ?
C38 C31 C35 118.68(18) . . ?
N9 C33 C27 178.2(2) . . ?
C31 C35 H35 119.7 . . ?
C40 C35 C31 120.7(2) . . ?
C40 C35 H35 119.7 . . ?
C27 C36 H36A 109.1 . . ?
C27 C36 H36B 109.1 . . ?
C28 C36 C27 112.60(15) . . ?
C28 C36 H36A 109.1 . . ?
C28 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C24 C37 H37 119.9 . . ?
C24 C37 C42 120.2(2) . . ?
C42 C37 H37 119.9 . . ?
C31 C38 H38 119.8 . . ?
C39 C38 C31 120.5(2) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.9 . . ?
C45 C39 C38 120.1(2) . . ?
C45 C39 H39 119.9 . . ?
C35 C40 H40 119.9 . . ?
C45 C40 C35 120.1(2) . . ?
C45 C40 H40 119.9 . . ?
C25 C42 C37 119.67(19) . . ?
C25 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
C39 C45 C40 119.9(2) . . ?
C39 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
C10 N2 C12 116.51(17) . . ?
C10 N7 C17 115.70(16) . . ?
N2 C10 C21 116.25(17) . . ?
N7 C10 N2 126.74(18) . . ?
N7 C10 C21 117.01(17) . . ?
C12 C11 C15 120.80(17) . . ?
C17 C11 C12 116.02(17) . . ?
C17 C11 C15 123.18(17) . . ?
N2 C12 C11 121.62(17) . . ?
N2 C12 N18 116.18(18) . . ?
N18 C12 C11 122.21(18) . . ?
C11 C15 H15A 109.2 . . ?
C11 C15 H15B 109.2 . . ?
C11 C15 C26 112.21(15) . . ?
H15A C15 H15B 107.9 . . ?
C26 C15 H15A 109.2 . . ?
C26 C15 H15B 109.2 . . ?
N7 C17 C11 122.91(18) . . ?
N7 C17 C23 115.41(16) . . ?
C11 C17 C23 121.67(17) . . ?
C12 N18 H18A 115.8(18) . . ?
C12 N18 H18B 121.2(18) . . ?
H18A N18 H18B 123(3) . . ?
N8 C19 C26 176.8(2) . . ?
C34 C21 C10 120.41(18) . . ?
C34 C21 C43 118.98(19) . . ?
C43 C21 C10 120.60(18) . . ?
C17 C23 H23A 108.8 . . ?
C17 C23 H23B 108.8 . . ?
C17 C23 C29 114.00(16) . . ?
H23A C23 H23B 107.6 . . ?
C29 C23 H23A 108.8 . . ?
C29 C23 H23B 108.8 . . ?
C15 C26 C29 108.16(16) . . ?
C19 C26 C15 107.71(16) . . ?
C19 C26 C29 107.30(15) . . ?
C19 C26 C32 109.53(15) . . ?
C32 C26 C15 112.75(15) . . ?
C32 C26 C29 111.18(16) . . ?
C23 C29 C26 111.84(16) . . ?
C23 C29 H29A 109.2 . . ?
C23 C29 H29B 109.2 . . ?
C26 C29 H29A 109.2 . . ?
C26 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C34 C30 H30 119.7 . . ?
C46 C30 H30 119.7 . . ?
C46 C30 C34 120.5(2) . . ?
C44 C32 C26 121.73(19) . . ?
C44 C32 C1 116.8(6) . . ?
C44 C32 C8 118.9(8) . . ?
C1 C32 C26 120.8(6) . . ?
C1 C32 C8 12.9(14) . . ?
C8 C32 C26 119.1(8) . . ?
C21 C34 H34 119.9 . . ?
C30 C34 C21 120.13(19) . . ?
C30 C34 H34 119.9 . . ?
C43 C41 H41 119.7 . . ?
C46 C41 H41 119.7 . . ?
C46 C41 C43 120.6(2) . . ?
C21 C43 H43 119.9 . . ?
C41 C43 C21 120.2(2) . . ?
C41 C43 H43 119.9 . . ?
C32 C44 H44 119.6 . . ?
C32 C44 C2 120.8(2) . . ?
C2 C44 H44 119.6 . . ?
C30 C46 H46 120.2 . . ?
C41 C46 C30 119.5(2) . . ?
C41 C46 H46 120.2 . . ?
C2 C49 C5 118.7(8) . . ?
C2 C49 H49 120(2) . . ?
C5 C49 H49 121(2) . . ?
C7 C49 C2 118.5(10) . . ?
C7 C49 C5 11.0(19) . . ?
C7 C49 H49 121(2) . . ?
C32 C1 C7 117.1(12) . . ?
C32 C1 H1A 118(3) . . ?
C32 C1 H1B 113(6) . . ?
C5 C1 C32 123.5(11) . . ?
C5 C1 C7 11.2(15) . . ?
C5 C1 H1A 118(3) . . ?
C5 C1 H1B 107(6) . . ?
C7 C1 H1A 122(3) . . ?
C7 C1 H1B 104(6) . . ?
H1A C1 H1B 36(6) . . ?
C44 C2 H2 119.6 . . ?
C49 C2 C44 120.7(3) . . ?
C49 C2 H2 119.6 . . ?
C49 C5 H5 123(3) . . ?
C1 C5 C49 118.6(14) . . ?
C1 C5 C8 12.8(14) . . ?
C1 C5 H5 118(3) . . ?
C8 C5 C49 118.4(14) . . ?
C8 C5 H5 115(3) . . ?
C49 C7 C1 120.4(19) . . ?
C49 C7 C8 124(2) . . ?
C49 C7 H5 126(3) . . ?
C1 C7 C8 12.5(14) . . ?
C1 C7 H5 105(3) . . ?
C8 C7 H5 107(3) . . ?
C32 C8 C5 118.4(18) . . ?
C32 C8 C7 116.0(18) . . ?
C32 C8 H1A 117(3) . . ?
C32 C8 H1B 127(7) . . ?
C5 C8 C7 11.4(15) . . ?
C5 C8 H1A 113(3) . . ?
C5 C8 H1B 115(7) . . ?
C7 C8 H1A 121(3) . . ?
C7 C8 H1B 115(7) . . ?
H1A C8 H1B 38(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C16 C6 5.7(3) . . . . ?
N1 C3 C16 C22 -176.92(16) . . . . ?
N1 C4 N5 C6 4.0(3) . . . . ?
N1 C4 C14 C20 10.5(3) . . . . ?
N1 C4 C14 C24 -169.31(18) . . . . ?
C3 N1 C4 N5 -4.1(3) . . . . ?
C3 N1 C4 C14 176.39(15) . . . . ?
C3 C16 C22 C27 164.48(17) . . . . ?
C4 N1 C3 N13 179.18(16) . . . . ?
C4 N1 C3 C16 -1.1(3) . . . . ?
C4 N5 C6 C16 1.5(3) . . . . ?
C4 N5 C6 C28 -179.08(16) . . . . ?
C4 C14 C20 C25 179.31(19) . . . . ?
C4 C14 C24 C37 -178.79(19) . . . . ?
N5 C4 C14 C20 -169.05(18) . . . . ?
N5 C4 C14 C24 11.2(3) . . . . ?
N5 C6 C16 C3 -6.0(3) . . . . ?
N5 C6 C16 C22 176.77(17) . . . . ?
N5 C6 C28 C36 171.32(16) . . . . ?
C6 C16 C22 C27 -18.4(3) . . . . ?
C6 C28 C36 C27 41.8(2) . . . . ?
N13 C3 C16 C6 -174.53(17) . . . . ?
N13 C3 C16 C22 2.8(3) . . . . ?
C14 C4 N5 C6 -176.55(15) . . . . ?
C14 C20 C25 C42 -0.4(3) . . . . ?
C14 C24 C37 C42 -0.6(3) . . . . ?
C16 C6 C28 C36 -9.2(3) . . . . ?
C16 C22 C27 C31 172.55(15) . . . . ?
C16 C22 C27 C33 -68.3(2) . . . . ?
C16 C22 C27 C36 48.3(2) . . . . ?
C20 C14 C24 C37 1.4(3) . . . . ?
C20 C25 C42 C37 1.3(4) . . . . ?
C22 C27 C31 C35 -173.18(18) . . . . ?
C22 C27 C31 C38 8.8(3) . . . . ?
C22 C27 C33 N9 117(6) . . . . ?
C22 C27 C36 C28 -61.6(2) . . . . ?
C24 C14 C20 C25 -0.9(3) . . . . ?
C24 C37 C42 C25 -0.8(4) . . . . ?
C27 C31 C35 C40 -179.75(19) . . . . ?
C27 C31 C38 C39 179.2(2) . . . . ?
C28 C6 C16 C3 174.61(17) . . . . ?
C28 C6 C16 C22 -2.6(3) . . . . ?
C31 C27 C33 N9 -120(6) . . . . ?
C31 C27 C36 C28 173.13(16) . . . . ?
C31 C35 C40 C45 0.7(4) . . . . ?
C31 C38 C39 C45 0.3(4) . . . . ?
C33 C27 C31 C35 67.6(2) . . . . ?
C33 C27 C31 C38 -110.4(2) . . . . ?
C33 C27 C36 C28 54.7(2) . . . . ?
C35 C31 C38 C39 1.1(3) . . . . ?
C35 C40 C45 C39 0.8(4) . . . . ?
C36 C27 C31 C35 -51.0(2) . . . . ?
C36 C27 C31 C38 131.0(2) . . . . ?
C36 C27 C33 N9 1(6) . . . . ?
C38 C31 C35 C40 -1.7(3) . . . . ?
C38 C39 C45 C40 -1.3(4) . . . . ?
N2 C10 C21 C34 166.34(19) . . . . ?
N2 C10 C21 C43 -12.6(3) . . . . ?
N7 C10 C21 C34 -14.3(3) . . . . ?
N7 C10 C21 C43 166.72(19) . . . . ?
N7 C17 C23 C29 -174.95(16) . . . . ?
N8 C19 C26 C15 -122(4) . . . . ?
N8 C19 C26 C29 -6(4) . . . . ?
N8 C19 C26 C32 115(4) . . . . ?
C10 N2 C12 C11 0.2(3) . . . . ?
C10 N2 C12 N18 179.98(18) . . . . ?
C10 N7 C17 C11 -0.9(3) . . . . ?
C10 N7 C17 C23 -179.66(17) . . . . ?
C10 C21 C34 C30 179.2(2) . . . . ?
C10 C21 C43 C41 -179.4(2) . . . . ?
C11 C15 C26 C19 66.0(2) . . . . ?
C11 C15 C26 C29 -49.7(2) . . . . ?
C11 C15 C26 C32 -173.04(16) . . . . ?
C11 C17 C23 C29 6.3(3) . . . . ?
C12 N2 C10 N7 5.9(3) . . . . ?
C12 N2 C10 C21 -174.82(16) . . . . ?
C12 C11 C15 C26 -161.78(17) . . . . ?
C12 C11 C17 N7 6.2(3) . . . . ?
C12 C11 C17 C23 -175.18(17) . . . . ?
C15 C11 C12 N2 174.10(17) . . . . ?
C15 C11 C12 N18 -5.6(3) . . . . ?
C15 C11 C17 N7 -173.71(17) . . . . ?
C15 C11 C17 C23 4.9(3) . . . . ?
C15 C26 C29 C23 61.7(2) . . . . ?
C15 C26 C32 C44 -131.1(2) . . . . ?
C15 C26 C32 C1 58.2(9) . . . . ?
C15 C26 C32 C8 43.5(10) . . . . ?
C17 N7 C10 N2 -5.6(3) . . . . ?
C17 N7 C10 C21 175.15(16) . . . . ?
C17 C11 C12 N2 -5.8(3) . . . . ?
C17 C11 C12 N18 174.47(18) . . . . ?
C17 C11 C15 C26 18.1(3) . . . . ?
C17 C23 C29 C26 -40.0(2) . . . . ?
C19 C26 C29 C23 -54.2(2) . . . . ?
C19 C26 C32 C44 -11.2(3) . . . . ?
C19 C26 C32 C1 178.2(8) . . . . ?
C19 C26 C32 C8 163.4(10) . . . . ?
C26 C32 C44 C2 -178.1(2) . . . . ?
C26 C32 C1 C5 -178.9(15) . . . . ?
C26 C32 C1 C7 -168.3(15) . . . . ?
C26 C32 C8 C5 166.0(12) . . . . ?
C26 C32 C8 C7 178.6(14) . . . . ?
C29 C26 C32 C44 107.2(2) . . . . ?
C29 C26 C32 C1 -63.4(9) . . . . ?
C29 C26 C32 C8 -78.2(10) . . . . ?
C32 C26 C29 C23 -173.97(16) . . . . ?
C32 C44 C2 C49 -0.1(5) . . . . ?
C32 C1 C5 C49 -5(3) . . . . ?
C32 C1 C5 C8 88(6) . . . . ?
C32 C1 C7 C49 -29(3) . . . . ?
C32 C1 C7 C8 82(6) . . . . ?
C34 C21 C43 C41 1.7(3) . . . . ?
C34 C30 C46 C41 0.9(4) . . . . ?
C43 C21 C34 C30 -1.8(3) . . . . ?
C43 C41 C46 C30 -1.1(4) . . . . ?
C44 C32 C1 C5 10(2) . . . . ?
C44 C32 C1 C7 21(2) . . . . ?
C44 C32 C8 C5 -19(2) . . . . ?
C44 C32 C8 C7 -7(2) . . . . ?
C46 C30 C34 C21 0.5(4) . . . . ?
C46 C41 C43 C21 -0.2(4) . . . . ?
C49 C5 C8 C32 24(3) . . . . ?
C49 C5 C8 C7 -57(8) . . . . ?
C49 C7 C8 C32 -1(3) . . . . ?
C49 C7 C8 C5 104(11) . . . . ?
C1 C32 C44 C2 -7.1(8) . . . . ?
C1 C32 C8 C5 65(6) . . . . ?
C1 C32 C8 C7 77(6) . . . . ?
C1 C5 C8 C32 -70(6) . . . . ?
C1 C5 C8 C7 -151(12) . . . . ?
C1 C7 C8 C32 -77(6) . . . . ?
C1 C7 C8 C5 28(11) . . . . ?
C2 C49 C5 C1 -2(2) . . . . ?
C2 C49 C5 C8 -17(2) . . . . ?
C2 C49 C7 C1 22(3) . . . . ?
C2 C49 C7 C8 8(3) . . . . ?
C5 C49 C2 C44 5.0(11) . . . . ?
C5 C49 C7 C1 -72(9) . . . . ?
C5 C49 C7 C8 -86(9) . . . . ?
C5 C1 C7 C49 98(11) . . . . ?
C5 C1 C7 C8 -150(12) . . . . ?
C7 C49 C2 C44 -7.6(14) . . . . ?
C7 C49 C5 C1 89(9) . . . . ?
C7 C49 C5 C8 75(9) . . . . ?
C7 C1 C5 C49 -63(9) . . . . ?
C7 C1 C5 C8 30(12) . . . . ?
C8 C32 C44 C2 7.3(10) . . . . ?
C8 C32 C1 C5 -93(6) . . . . ?
C8 C32 C1 C7 -82(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
