# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Structure-3a
_database_code_depnum_ccdc_archive 'CCDC 2243960'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;Center for collective use of scientific equipment of the North Caucasus Federal University
Russia
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 N2'
_chemical_formula_sum            'C26 H26 N2'
_chemical_formula_weight         366.49
_chemical_absolute_configuration .
_chemical_melting_point          '161-162 deg.C'
_chemical_oxdiff_formula         'C26 H26 N2'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   12.01180(10)
_cell_length_b                   12.18120(10)
_cell_length_c                   13.61280(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1991.80(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8700
_cell_measurement_theta_min      3.6010
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 6 -3 0.1529
6 -2 -5 0.1309
0 -8 -1 0.2221
6 -1 -6 0.1266
-2 4 7 0.1972
3 4 7 0.2128
-2 1 8 0.1788
1 0 -9 0.1535
5 2 -7 0.1310
7 -4 2 0.2193
5 4 -6 0.1419
-4 -4 6 0.1627
4 -7 3 0.2508
7 -1 -3 0.1522
0 8 -2 0.2057
-3 -7 3 0.2069
4 -4 -6 0.1851
-6 -2 5 0.1045
-6 -5 2 0.1735
-1 -3 -8 0.2067
4 0 -8 0.1259
7 3 -1 0.1514
7 4 0 0.1644
0 2 8 0.1937
-2 3 -8 0.1869
-4 6 -4 0.1983
-4 -6 -3 0.1869
-2 7 3 0.1782
3 0 8 0.1612
-5 -2 -6 0.1923

_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.255
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.6655 5.8832 -2.6260 -0.4903 0.2313 0.8403
6.2526 -1.5636 -4.9825 0.4114 -0.1979 0.8897
-0.3455 -7.8524 -0.9541 0.8750 -0.4158 -0.2479
5.6132 -1.2772 -5.9659 0.4530 -0.0612 0.8894
-2.1554 3.5772 7.4940 -0.8291 -0.1533 -0.5376
2.6876 3.6992 7.1928 -0.8783 -0.4780 -0.0090
-2.3798 1.2545 8.2989 -0.6393 -0.3462 -0.6866
1.4401 0.2864 -8.6800 0.5161 0.5427 0.6627
4.6180 2.2851 -6.6472 0.1416 0.2926 0.9457
6.6928 -3.6212 2.0362 0.1637 -0.8728 0.4598
4.5420 3.7428 -5.8394 -0.0601 0.3343 0.9406
-4.2921 -3.9059 5.9478 0.0670 -0.3710 -0.9262
3.5111 -6.6648 2.5963 0.4780 -0.8783 -0.0092
7.2916 -1.4482 -2.6779 0.2382 -0.4336 0.8691
-0.0230 7.7254 -1.8770 -0.6743 0.6398 0.3688
-2.7516 -6.7469 3.3909 0.5075 -0.4829 -0.7136
3.5703 -4.4129 -6.1160 0.8096 -0.1045 0.5776
-6.3532 -2.0682 4.5723 -0.0094 -0.0010 -1.0000
-5.6542 -5.1537 1.9617 0.4696 -0.0633 -0.8806
-0.6175 -2.8619 -8.2092 0.8339 0.4546 0.3130
3.6884 -0.3399 -7.7775 0.4961 0.2720 0.8246
6.9243 3.4285 -1.3494 -0.3462 -0.1861 0.9195
6.8232 3.8248 0.1248 -0.4814 -0.2599 0.8371
-0.3542 2.3863 8.4166 -0.7871 -0.4294 -0.4429
-2.2429 3.0023 -7.7693 0.2199 0.9227 0.3167
-3.5587 5.8751 -4.3219 -0.2842 0.9556 0.0772
-3.7479 -6.4091 -2.9572 0.8955 0.0723 -0.4391
-1.6807 7.0665 3.4767 -0.9340 0.3301 -0.1369
3.1571 -0.4184 8.0667 -0.5160 -0.8433 -0.1504
-5.0024 -1.9110 -6.4334 0.6717 0.7085 -0.2165

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11906
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.016
_diffrn_reflns_theta_min         4.872
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00  47.00   1.00    1.00    --  -40.82   0.00-150.00  176
  2  ω      5.00  31.00   1.00    1.00    --   40.82  87.00-100.81   26
  3  ω     36.00 109.00   1.00    1.00    --  112.00-111.00 150.00   73
  4  ω     83.00 178.00   1.00    1.00    --  112.00  61.00 -90.00   95
  5  ω     39.00 138.00   1.00    1.00    --  112.00 -47.00   6.00   99
  6  ω     36.00 109.00   1.00    1.00    --  112.00-111.00-150.00   73
  7  ω     86.00 178.00   1.00    1.00    --  112.00  45.00-180.00   92
  8  ω     30.00 106.00   1.00    1.00    --  112.00 -95.00  60.00   76
  9  ω     84.00 117.00   1.00    1.00    --  112.00  61.00 -60.00   33
 10  ω    128.00 167.00   1.00    1.00    --  112.00  61.00 -60.00   39
 11  ω    131.00 157.00   1.00    1.00    --  112.00  77.00-120.00   26
 12  ω     34.00  77.00   1.00    1.00    --  112.00-104.00 -82.00   43
 13  ω    143.00 169.00   1.00    1.00    --  112.00 111.00  90.00   26
 14  ω    111.00 178.00   1.00    1.00    --  112.00 111.00  30.00   67
 15  ω    132.00 158.00   1.00    1.00    --  112.00  77.00-150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0115929000
_diffrn_orient_matrix_UB_12      -0.1030562000
_diffrn_orient_matrix_UB_13      -0.0647805000
_diffrn_orient_matrix_UB_21      -0.0731884000
_diffrn_orient_matrix_UB_22      0.0649793000
_diffrn_orient_matrix_UB_23      -0.0725213000
_diffrn_orient_matrix_UB_31      0.1046916000
_diffrn_orient_matrix_UB_32      0.0339883000
_diffrn_orient_matrix_UB_33      -0.0578545000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                4034
_reflns_number_total             4090
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 1684 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(13)
_refine_ls_extinction_coef       0.0024(3)
_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   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+0.3186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C22(H22), C3(H3), C2(H2), C8(H8), C23(H23), C26(H26), C16(H16),
 C20(H20), C25(H25), C24(H24), C19(H19), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N2 N 0.71931(11) 0.88220(10) 0.58746(10) 0.0235(3) Uani 1 1 d . . . . .
N1 N 0.54383(11) 0.87078(10) 0.45461(11) 0.0247(3) Uani 1 1 d . . . . .
C21 C 0.61636(12) 0.40608(12) 0.44584(10) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.56510(12) 0.58152(12) 0.37243(11) 0.0197(3) Uani 1 1 d . . . . .
H7 H 0.552746 0.540610 0.314022 0.024 Uiso 1 1 calc R U . . .
C6 C 0.60245(11) 0.52741(12) 0.45490(11) 0.0170(3) Uani 1 1 d . . . . .
C15 C 0.62936(12) 0.42746(12) 0.66355(10) 0.0193(3) Uani 1 1 d . . . . .
C22 C 0.71564(12) 0.35290(12) 0.47079(10) 0.0199(3) Uani 1 1 d . . . . .
H22 H 0.777293 0.394704 0.493390 0.024 Uiso 1 1 calc R U . . .
C4 C 0.65630(12) 0.54257(12) 0.63478(11) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.70176(12) 0.60848(12) 0.70649(11) 0.0217(3) Uani 1 1 d . . . . .
H3 H 0.716708 0.577865 0.769311 0.026 Uiso 1 1 calc R U . . .
C10 C 0.63227(11) 0.70872(12) 0.53226(11) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.63042(11) 0.59047(12) 0.54077(11) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.72668(13) 0.71930(13) 0.68973(11) 0.0221(3) Uani 1 1 d . . . . .
H2 H 0.766914 0.759436 0.737896 0.027 Uiso 1 1 calc R U . . .
C8 C 0.54468(13) 0.69474(12) 0.37158(11) 0.0213(3) Uani 1 1 d . . . . .
H8 H 0.511152 0.727527 0.315596 0.026 Uiso 1 1 calc R U . . .
C23 C 0.72495(13) 0.23970(13) 0.46286(11) 0.0233(3) Uani 1 1 d . . . . .
H23 H 0.792481 0.204519 0.480987 0.028 Uiso 1 1 calc R U . . .
C1 C 0.69379(12) 0.77091(12) 0.60458(11) 0.0201(3) Uani 1 1 d . . . . .
C26 C 0.52866(13) 0.34270(12) 0.40881(11) 0.0206(3) Uani 1 1 d . . . . .
H26 H 0.461582 0.377681 0.389143 0.025 Uiso 1 1 calc R U . . .
C12 C 0.78679(13) 0.90468(12) 0.50045(12) 0.0248(3) Uani 1 1 d . . . . .
H12A H 0.864723 0.886416 0.514122 0.037 Uiso 1 1 calc R U . . .
H12B H 0.780947 0.982646 0.483444 0.037 Uiso 1 1 calc R U . . .
H12C H 0.759968 0.860065 0.445416 0.037 Uiso 1 1 calc R U . . .
C16 C 0.70803(13) 0.36394(13) 0.71341(11) 0.0234(3) Uani 1 1 d . . . . .
H16 H 0.779496 0.393818 0.726793 0.028 Uiso 1 1 calc R U . . .
C9 C 0.57277(12) 0.75917(12) 0.45126(12) 0.0200(3) Uani 1 1 d . . . . .
C20 C 0.52433(13) 0.38202(13) 0.64653(11) 0.0224(3) Uani 1 1 d . . . . .
H20 H 0.468623 0.424585 0.614854 0.027 Uiso 1 1 calc R U . . .
C25 C 0.53821(13) 0.22953(13) 0.40038(12) 0.0244(3) Uani 1 1 d . . . . .
H25 H 0.477791 0.187699 0.375344 0.029 Uiso 1 1 calc R U . . .
C24 C 0.63592(14) 0.17735(13) 0.42848(12) 0.0252(3) Uani 1 1 d . . . . .
H24 H 0.641997 0.099736 0.424283 0.030 Uiso 1 1 calc R U . . .
C19 C 0.50055(14) 0.27520(14) 0.67549(12) 0.0275(3) Uani 1 1 d . . . . .
H19 H 0.429497 0.244648 0.661651 0.033 Uiso 1 1 calc R U . . .
C17 C 0.68336(14) 0.25771(14) 0.74374(12) 0.0285(3) Uani 1 1 d . . . . .
H17 H 0.737789 0.215844 0.777799 0.034 Uiso 1 1 calc R U . . .
C14 C 0.50064(16) 0.91753(13) 0.36398(15) 0.0343(4) Uani 1 1 d . . . . .
H14A H 0.554139 0.905228 0.310754 0.051 Uiso 1 1 calc R U . . .
H14B H 0.488951 0.996559 0.372662 0.051 Uiso 1 1 calc R U . . .
H14C H 0.429719 0.882303 0.347449 0.051 Uiso 1 1 calc R U . . .
C18 C 0.57972(15) 0.21265(14) 0.72451(13) 0.0306(4) Uani 1 1 d . . . . .
H18 H 0.562989 0.139809 0.744602 0.037 Uiso 1 1 calc R U . . .
C11 C 0.75285(14) 0.94782(13) 0.67142(13) 0.0293(4) Uani 1 1 d . . . . .
H11A H 0.700021 0.936592 0.725357 0.044 Uiso 1 1 calc R U . . .
H11B H 0.753668 1.025584 0.652982 0.044 Uiso 1 1 calc R U . . .
H11C H 0.827488 0.925583 0.692607 0.044 Uiso 1 1 calc R U . . .
C13 C 0.47936(14) 0.90632(13) 0.54009(14) 0.0321(4) Uani 1 1 d . . . . .
H13A H 0.400004 0.893530 0.527925 0.048 Uiso 1 1 calc R U . . .
H13B H 0.492056 0.984744 0.551609 0.048 Uiso 1 1 calc R U . . .
H13C H 0.502858 0.864492 0.597986 0.048 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
N2 C1 1.4092(19) . ?
N2 C12 1.461(2) . ?
N2 C11 1.452(2) . ?
N1 C9 1.4041(18) . ?
N1 C14 1.455(2) . ?
N1 C13 1.463(2) . ?
C21 C6 1.4925(19) . ?
C21 C22 1.399(2) . ?
C21 C26 1.400(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.377(2) . ?
C7 C8 1.401(2) . ?
C6 C5 1.439(2) . ?
C15 C4 1.491(2) . ?
C15 C16 1.397(2) . ?
C15 C20 1.397(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(2) . ?
C4 C3 1.377(2) . ?
C4 C5 1.440(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.401(2) . ?
C10 C5 1.4451(19) . ?
C10 C1 1.446(2) . ?
C10 C9 1.451(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.377(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.390(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(2) . ?
C24 H24 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N2 C12 115.79(12) . . ?
C1 N2 C11 117.37(13) . . ?
C11 N2 C12 112.40(13) . . ?
C9 N1 C14 116.09(13) . . ?
C9 N1 C13 116.32(13) . . ?
C14 N1 C13 111.71(14) . . ?
C22 C21 C6 122.27(13) . . ?
C22 C21 C26 118.26(13) . . ?
C26 C21 C6 119.45(13) . . ?
C6 C7 H7 118.8 . . ?
C6 C7 C8 122.35(14) . . ?
C8 C7 H7 118.8 . . ?
C7 C6 C21 116.30(13) . . ?
C7 C6 C5 118.88(13) . . ?
C5 C6 C21 124.74(13) . . ?
C16 C15 C4 120.10(13) . . ?
C20 C15 C4 121.66(13) . . ?
C20 C15 C16 118.16(14) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.66(14) . . ?
C23 C22 H22 119.7 . . ?
C3 C4 C15 116.62(13) . . ?
C3 C4 C5 118.64(14) . . ?
C5 C4 C15 124.57(13) . . ?
C4 C3 H3 119.0 . . ?
C4 C3 C2 122.07(14) . . ?
C2 C3 H3 119.0 . . ?
C5 C10 C1 118.40(13) . . ?
C5 C10 C9 118.40(13) . . ?
C1 C10 C9 123.20(13) . . ?
C6 C5 C4 123.78(13) . . ?
C6 C5 C10 118.08(13) . . ?
C4 C5 C10 118.14(13) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 C3 121.05(14) . . ?
C1 C2 H2 119.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.69(14) . . ?
C9 C8 H8 119.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.40(14) . . ?
C24 C23 H23 119.8 . . ?
N2 C1 C10 120.18(14) . . ?
C2 C1 N2 121.08(14) . . ?
C2 C1 C10 118.74(13) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.02(14) . . ?
C25 C26 H26 119.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.03(15) . . ?
C17 C16 H16 119.5 . . ?
N1 C9 C10 120.50(14) . . ?
C8 C9 N1 121.03(14) . . ?
C8 C9 C10 118.47(13) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.64(14) . . ?
C19 C20 H20 119.7 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.11(14) . . ?
C24 C25 H25 119.9 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.48(14) . . ?
C25 C24 H24 120.3 . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.61(15) . . ?
C18 C19 H19 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.28(15) . . ?
C18 C17 H17 119.9 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.24(15) . . ?
C17 C18 H18 120.4 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
C21 C6 C5 C4 -11.7(2) . . . . ?
C21 C6 C5 C10 168.47(13) . . . . ?
C21 C22 C23 C24 1.0(2) . . . . ?
C21 C26 C25 C24 -0.3(2) . . . . ?
C7 C6 C5 C4 171.62(13) . . . . ?
C7 C6 C5 C10 -8.2(2) . . . . ?
C7 C8 C9 N1 -174.36(14) . . . . ?
C7 C8 C9 C10 5.1(2) . . . . ?
C6 C21 C22 C23 178.99(14) . . . . ?
C6 C21 C26 C25 -179.28(14) . . . . ?
C6 C7 C8 C9 7.0(2) . . . . ?
C15 C4 C3 C2 -177.48(13) . . . . ?
C15 C4 C5 C6 -16.9(2) . . . . ?
C15 C4 C5 C10 162.86(13) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C15 C20 C19 C18 1.9(2) . . . . ?
C22 C21 C6 C7 127.43(15) . . . . ?
C22 C21 C6 C5 -49.3(2) . . . . ?
C22 C21 C26 C25 2.3(2) . . . . ?
C22 C23 C24 C25 1.2(2) . . . . ?
C4 C15 C16 C17 177.88(14) . . . . ?
C4 C15 C20 C19 -178.89(14) . . . . ?
C4 C3 C2 C1 8.3(2) . . . . ?
C3 C4 C5 C6 168.03(13) . . . . ?
C3 C4 C5 C10 -12.18(19) . . . . ?
C3 C2 C1 N2 -179.68(14) . . . . ?
C3 C2 C1 C10 0.2(2) . . . . ?
C5 C4 C3 C2 -2.1(2) . . . . ?
C5 C10 C1 N2 165.52(13) . . . . ?
C5 C10 C1 C2 -14.4(2) . . . . ?
C5 C10 C9 N1 161.14(13) . . . . ?
C5 C10 C9 C8 -18.3(2) . . . . ?
C8 C7 C6 C21 177.75(13) . . . . ?
C8 C7 C6 C5 -5.3(2) . . . . ?
C1 C10 C5 C6 -159.90(13) . . . . ?
C1 C10 C5 C4 20.30(19) . . . . ?
C1 C10 C9 N1 -19.2(2) . . . . ?
C1 C10 C9 C8 161.35(13) . . . . ?
C26 C21 C6 C7 -50.87(19) . . . . ?
C26 C21 C6 C5 132.41(15) . . . . ?
C26 C21 C22 C23 -2.7(2) . . . . ?
C26 C25 C24 C23 -1.5(2) . . . . ?
C12 N2 C1 C10 -60.01(18) . . . . ?
C12 N2 C1 C2 119.90(16) . . . . ?
C16 C15 C4 C3 -48.31(19) . . . . ?
C16 C15 C4 C5 136.57(15) . . . . ?
C16 C15 C20 C19 -2.2(2) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C9 C10 C5 C6 19.79(19) . . . . ?
C9 C10 C5 C4 -160.01(13) . . . . ?
C9 C10 C1 N2 -14.2(2) . . . . ?
C9 C10 C1 C2 165.92(14) . . . . ?
C20 C15 C4 C3 128.29(15) . . . . ?
C20 C15 C4 C5 -46.8(2) . . . . ?
C20 C15 C16 C17 1.2(2) . . . . ?
C20 C19 C18 C17 -0.4(3) . . . . ?
C14 N1 C9 C10 170.46(14) . . . . ?
C14 N1 C9 C8 -10.1(2) . . . . ?
C11 N2 C1 C10 163.37(13) . . . . ?
C11 N2 C1 C2 -16.7(2) . . . . ?
C13 N1 C9 C10 -54.96(19) . . . . ?
C13 N1 C9 C8 124.50(16) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.778
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_Structure-3b
_database_code_depnum_ccdc_archive 'CCDC 2243962'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;Center for collective use of scientific equipment of the North Caucasus Federal University
Russia
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 N2'
_chemical_formula_sum            'C28 H30 N2'
_chemical_formula_weight         394.54
_chemical_absolute_configuration .
_chemical_melting_point          '155-156 deg.C'
_chemical_oxdiff_formula         'C28 H30 N2'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.47430(10)
_cell_length_b                   10.54700(10)
_cell_length_c                   12.44470(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.8830(10)
_cell_angle_gamma                90
_cell_volume                     1098.946(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17308
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.9540
_cell_measurement_theta_min      4.1900
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -8 0.1464
3 1 -7 0.1369
-3 -1 7 0.1322
4 1 -6 0.1290
-4 1 6 0.1539
5 0 -4 0.1228
-5 1 4 0.1572
-5 -2 -1 0.1431
5 -1 3 0.1302
-2 6 1 0.1767
1 -6 2 0.1893
1 0 -8 0.1259
1 1 -8 0.1311
-1 0 8 0.1316
-5 -2 4 0.1387
5 1 -4 0.1282
5 0 1 0.1203
-5 0 -1 0.1552
-4 -2 -3 0.1406
5 1 3 0.1237
-5 0 -3 0.1476
-1 -5 -5 0.1686
-1 -3 -7 0.1440
-2 0 -7 0.1486
-4 -5 0 0.1080
-5 2 1 0.1670
3 0 6 0.0984

_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.258
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.4544 -2.2080 -7.6306 0.5616 0.7345 0.3808
2.8161 1.4925 -7.2713 0.0252 0.9995 0.0187
-2.9922 -0.8304 7.3065 -0.0249 -0.9924 -0.1203
4.2337 1.0845 -5.8972 -0.2818 0.9472 0.1530
-4.4227 0.6388 5.6900 0.2620 -0.8787 -0.3990
5.1714 -0.1241 -3.8889 -0.5291 0.7670 0.3629
-5.1574 0.6903 3.8250 0.5103 -0.7395 -0.4391
-5.1315 -1.6627 -0.9621 0.9397 -0.3316 -0.0839
4.7430 -0.8120 2.8554 -0.9224 0.0225 0.3856
-1.9507 6.3912 0.8134 0.0091 0.0018 -1.0000
1.4094 -6.3967 1.6487 -0.1013 -0.2928 0.9508
1.4863 0.3348 -8.0131 0.3315 0.9382 0.0996
1.3201 0.9196 -7.9744 0.3330 0.9429 0.0091
-1.4793 -0.3602 8.0128 -0.3316 -0.9385 -0.0957
-4.8188 -2.3026 3.8521 0.5671 -0.8236 -0.0091
5.1018 0.9190 -3.9423 -0.5533 0.8044 0.2164
5.3252 0.3465 0.7531 -0.9058 0.3205 0.2772
-5.3443 0.3587 -0.6316 0.8736 -0.3093 -0.3756
-4.3591 -1.7393 -3.4395 0.9996 -0.0253 -0.0091
4.6315 0.5269 3.2137 -0.9808 0.0252 0.1932
-4.6535 -0.3800 -3.1792 0.9763 -0.0251 -0.2149
-1.3018 -5.0021 -4.8172 0.7398 0.2212 0.6354
-1.0203 -2.8653 -6.8664 0.7633 0.5265 0.3743
-2.0365 0.0441 -6.9542 0.8207 0.5649 -0.0858
-3.9000 -4.7964 0.2372 0.7766 -0.4759 0.4128
-5.3559 1.5477 1.0003 0.7132 -0.4349 -0.5498
2.6518 -0.3161 6.3835 -0.8662 -0.4717 0.1648

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22153
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.271
_diffrn_reflns_theta_min         3.595
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  35.00   1.00    1.00    --  -42.10  27.00-141.00  108
  2  ω   -119.00 -11.00   1.00    1.00    --  -42.10 -27.00  55.00  108
  3  ω    -35.00  73.00   1.00    1.00    --   42.10 -27.00  55.00  108
  4  ω     11.00 119.00   1.00    1.00    --   42.10  27.00-141.00  108
  5  ω     35.00 143.00   1.00    1.00    --  112.00 -27.00  55.00  108
  6  ω     81.00 178.00   1.00    1.00    --  112.00  27.00-141.00   97
  7  ω   -116.00 -18.00   1.00    1.00    --  -42.10 -38.00 150.00   98
  8  ω   -118.00 -10.00   1.00    1.00    --  -42.10 -77.00 -90.00  108
  9  ω   -115.00 -14.00   1.00    1.00    --  -42.10 -57.00 -30.00  101
 10  ω   -116.00 -18.00   1.00    1.00    --  -42.10 -38.00-120.00   98
 11  ω     23.00  98.00   1.00    1.00    --   42.10-125.00  60.00   75
 12  ω     14.00 115.00   1.00    1.00    --   42.10  57.00 -30.00  101
 13  ω     23.00  98.00   1.00    1.00    --   42.10-125.00-180.00   75
 14  ω     18.00 116.00   1.00    1.00    --   42.10  38.00 -90.00   98
 15  ω     79.00 178.00   1.00    1.00    --  112.00  77.00-150.00   99
 16  ω     79.00 178.00   1.00    1.00    --  112.00  77.00-120.00   99
 17  ω     83.00 178.00   1.00    1.00    --  112.00  61.00 -60.00   95
 18  ω     79.00 178.00   1.00    1.00    --  112.00  77.00 -30.00   99
 19  ω     36.00 113.00   1.00    1.00    --  112.00-111.00 -60.00   77
 20  ω     59.00 178.00   1.00    1.00    --  112.00  15.00 -30.00  119
 21  ω     79.00 178.00   1.00    1.00    --  112.00  77.00 -90.00   99
 22  ω     45.00  90.00   1.00    1.00    --  112.00 -45.00-150.00   45
 23  ω     84.00 110.00   1.00    1.00    --  112.00  61.00 -30.00   26
 24  ω     84.00 116.00   1.00    1.00    --  112.00  61.00 -90.00   32
 25  ω     84.00 126.00   1.00    1.00    --  112.00  61.00  30.00   42
 26  ω     86.00 116.00   1.00    1.00    --  112.00  30.00 -30.00   30
 27  ω     59.00  85.00   1.00    1.00    --  112.00-111.00-120.00   26
 28  ω     83.00 118.00   1.00    1.00    --  112.00  61.00-120.00   35
 29  ω    132.00 157.00   1.00    1.00    --  112.00  61.00-120.00   25
 30  ω     87.00 129.00   1.00    1.00    --  112.00  45.00 120.00   42
 31  ω    151.00 177.00   1.00    1.00    --  112.00  45.00 120.00   26
 32  ω     41.00  75.00   1.00    1.00    --  112.00 -61.00   0.00   34
 33  ω     88.00 114.00   1.00    1.00    --  112.00 -61.00   0.00   26
 34  ω     79.00 106.00   1.00    1.00    --  112.00  77.00 -12.85   27
 35  ω     39.00 113.00   1.00    1.00    --  112.00-111.00 -30.00   74
 36  ω     45.00 115.00   1.00    1.00    --  112.00 -84.00 140.95   70
 37  ω     83.00 136.00   1.00    1.00    --  112.00  61.00   0.00   53
 38  ω     80.00 173.00   1.00    1.00    --  112.00  77.00   0.00   93
 39  ω     79.00 106.00   1.00    1.00    --  112.00  77.00 -60.00   27
 40  ω     39.00  64.00   1.00    1.00    --  112.00-111.00 -90.00   25
 41  ω     79.00 113.00   1.00    1.00    --  112.00-111.00 -90.00   34
 42  ω    121.00 147.00   1.00    1.00    --  112.00 111.00 -60.00   26
 43  ω     88.00 177.00   1.00    1.00    --  112.00  45.00 150.00   89
 44  ω    132.00 158.00   1.00    1.00    --  112.00  45.00  30.00   26
 45  ω     31.00  81.00   1.00    1.00    --  112.00 -15.00-180.00   50
 46  ω     54.00  80.00   1.00    1.00    --  112.00-111.00   0.00   26
 47  ω     40.00  66.00   1.00    1.00    --  112.00-111.00  30.00   26
 48  ω     86.00 111.00   1.00    1.00    --  112.00  30.00 -60.00   25
 49  ω    137.00 177.00   1.00    1.00    --  112.00  30.00 -60.00   40
 50  ω     86.00 113.00   1.00    1.00    --  112.00  45.00  30.00   27
 51  ω     97.00 123.00   1.00    1.00    --  112.00  62.00   1.05   26
 52  ω     86.00 142.00   1.00    1.00    --  112.00  45.00 -30.00   56
 53  ω     86.00 113.00   1.00    1.00    --  112.00  45.00 -60.00   27
 54  ω     33.00  87.00   1.00    1.00    --  112.00 -95.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1574565000
_diffrn_orient_matrix_UB_12      -0.0374517000
_diffrn_orient_matrix_UB_13      -0.0721412000
_diffrn_orient_matrix_UB_21      0.0723273000
_diffrn_orient_matrix_UB_22      0.0353643000
_diffrn_orient_matrix_UB_23      -0.1021882000
_diffrn_orient_matrix_UB_31      0.0618962000
_diffrn_orient_matrix_UB_32      -0.1367188000
_diffrn_orient_matrix_UB_33      -0.0066589000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.911
_reflns_Friedel_fraction_max     0.903
_reflns_number_gt                4347
_reflns_number_total             4395
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 
;
 Flack x determined using 1921 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.30(11)
_refine_ls_extinction_coef       0.0042(5)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+0.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C23(H23), C8(H8), C16(H16), C20(H20), C7(H7), C3(H3), C18(H18),
 C25(H25), C27(H27), C19(H19), C26(H26)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C28(H28A,H28B,H28C), C21(H21A,H21B,
 H21C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N2 N 0.07503(14) 0.68343(13) 0.97455(9) 0.0222(3) Uani 1 1 d . . . . .
N1 N 0.31781(15) 0.81457(13) 0.90409(10) 0.0246(3) Uani 1 1 d . . . . .
C6 C 0.12931(16) 0.41202(14) 0.73108(10) 0.0175(3) Uani 1 1 d . . . . .
C5 C 0.26263(16) 0.49268(14) 0.77152(10) 0.0179(3) Uani 1 1 d . . . . .
C9 C 0.09134(17) 0.59902(14) 0.88957(11) 0.0193(3) Uani 1 1 d . . . . .
C22 C 0.12922(15) 0.31594(14) 0.64320(11) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.50003(17) 0.67945(16) 0.82573(11) 0.0232(3) Uani 1 1 d . . . . .
H2 H 0.579376 0.743584 0.838895 0.028 Uiso 1 1 calc R U . . .
C10 C 0.23586(16) 0.59811(14) 0.84096(11) 0.0189(3) Uani 1 1 d . . . . .
C24 C 0.16824(16) 0.26089(16) 0.45924(12) 0.0231(3) Uani 1 1 d . . . . .
C23 C 0.17243(16) 0.34902(15) 0.54316(11) 0.0196(3) Uani 1 1 d . . . . .
H23 H 0.205438 0.433448 0.531975 0.023 Uiso 1 1 calc R U . . .
C8 C -0.03045(17) 0.51631(15) 0.85108(11) 0.0205(3) Uani 1 1 d . . . . .
H8 H -0.127370 0.518826 0.880532 0.025 Uiso 1 1 calc R U . . .
C17 C 0.62231(16) 0.27172(16) 0.55363(12) 0.0241(3) Uani 1 1 d . . . . .
C16 C 0.55966(16) 0.37474(15) 0.60348(11) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.572252 0.457614 0.576130 0.026 Uiso 1 1 calc R U . . .
C4 C 0.42114(16) 0.47461(14) 0.74497(10) 0.0191(3) Uani 1 1 d . . . . .
C20 C 0.46424(17) 0.23792(16) 0.73393(12) 0.0233(3) Uani 1 1 d . . . . .
H20 H 0.411851 0.225721 0.795338 0.028 Uiso 1 1 calc R U . . .
C15 C 0.47873(15) 0.35947(15) 0.69271(11) 0.0204(3) Uani 1 1 d . . . . .
C7 C -0.01313(16) 0.42873(14) 0.76923(11) 0.0196(3) Uani 1 1 d . . . . .
H7 H -0.102729 0.379204 0.739033 0.023 Uiso 1 1 calc R U . . .
C3 C 0.53399(17) 0.56714(15) 0.77402(12) 0.0228(3) Uani 1 1 d . . . . .
H3 H 0.639052 0.554309 0.758373 0.027 Uiso 1 1 calc R U . . .
C18 C 0.60376(18) 0.15155(16) 0.59595(13) 0.0269(3) Uani 1 1 d . . . . .
H18 H 0.644751 0.079859 0.563181 0.032 Uiso 1 1 calc R U . . .
C25 C 0.11864(17) 0.13786(16) 0.47642(13) 0.0270(3) Uani 1 1 d . . . . .
H25 H 0.115937 0.076444 0.420324 0.032 Uiso 1 1 calc R U . . .
C27 C 0.07705(17) 0.19255(15) 0.65798(12) 0.0230(3) Uani 1 1 d . . . . .
H27 H 0.044318 0.169138 0.724888 0.028 Uiso 1 1 calc R U . . .
C1 C 0.35344(17) 0.69857(14) 0.85786(10) 0.0205(3) Uani 1 1 d . . . . .
C19 C 0.52618(19) 0.13481(16) 0.68542(13) 0.0272(3) Uani 1 1 d . . . . .
H19 H 0.515501 0.052059 0.713578 0.033 Uiso 1 1 calc R U . . .
C26 C 0.07293(18) 0.10416(16) 0.57524(14) 0.0271(3) Uani 1 1 d . . . . .
H26 H 0.038671 0.019987 0.586050 0.033 Uiso 1 1 calc R U . . .
C14 C -0.08464(17) 0.71012(16) 0.99647(12) 0.0269(3) Uani 1 1 d . . . . .
H14A H -0.154863 0.728163 0.927967 0.040 Uiso 1 1 calc R U . . .
H14B H -0.081701 0.783814 1.044699 0.040 Uiso 1 1 calc R U . . .
H14C H -0.125364 0.636436 1.031565 0.040 Uiso 1 1 calc R U . . .
C13 C 0.19164(18) 0.67138(18) 1.07313(12) 0.0279(3) Uani 1 1 d . . . . .
H13A H 0.155553 0.606861 1.120538 0.042 Uiso 1 1 calc R U . . .
H13B H 0.202773 0.752931 1.111282 0.042 Uiso 1 1 calc R U . . .
H13C H 0.295033 0.646229 1.053856 0.042 Uiso 1 1 calc R U . . .
C28 C 0.22105(19) 0.29878(19) 0.35338(12) 0.0307(4) Uani 1 1 d . . . . .
H28A H 0.181957 0.384281 0.333198 0.046 Uiso 1 1 calc R U . . .
H28B H 0.177534 0.238823 0.296253 0.046 Uiso 1 1 calc R U . . .
H28C H 0.337965 0.297837 0.361960 0.046 Uiso 1 1 calc R U . . .
C21 C 0.70717(18) 0.29055(17) 0.45706(12) 0.0292(4) Uani 1 1 d . . . . .
H21A H 0.674564 0.371633 0.422044 0.044 Uiso 1 1 calc R U . . .
H21B H 0.679332 0.221363 0.405017 0.044 Uiso 1 1 calc R U . . .
H21C H 0.822838 0.290905 0.481275 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4501(2) 0.89673(17) 0.94731(14) 0.0325(4) Uani 1 1 d . . . . .
H12A H 0.531099 0.847362 0.994321 0.049 Uiso 1 1 calc R U . . .
H12B H 0.411170 0.965143 0.989612 0.049 Uiso 1 1 calc R U . . .
H12C H 0.497320 0.933104 0.887136 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1830(2) 0.88492(16) 0.84550(14) 0.0329(4) Uani 1 1 d . . . . .
H11A H 0.221486 0.943942 0.794510 0.049 Uiso 1 1 calc R U . . .
H11B H 0.130126 0.932539 0.897444 0.049 Uiso 1 1 calc R U . . .
H11C H 0.106868 0.825517 0.805193 0.049 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
N2 C9 1.4054(18) . ?
N2 C14 1.4486(18) . ?
N2 C13 1.4572(18) . ?
N1 C1 1.4045(19) . ?
N1 C12 1.453(2) . ?
N1 C11 1.459(2) . ?
C6 C5 1.4414(19) . ?
C6 C22 1.4909(19) . ?
C6 C7 1.3750(18) . ?
C5 C10 1.4475(19) . ?
C5 C4 1.4446(18) . ?
C9 C10 1.4474(19) . ?
C9 C8 1.380(2) . ?
C22 C23 1.3951(19) . ?
C22 C27 1.396(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(2) . ?
C2 C1 1.377(2) . ?
C10 C1 1.447(2) . ?
C24 C23 1.395(2) . ?
C24 C25 1.391(2) . ?
C24 C28 1.509(2) . ?
C23 H23 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.399(2) . ?
C17 C16 1.396(2) . ?
C17 C18 1.391(2) . ?
C17 C21 1.506(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.4016(19) . ?
C4 C15 1.495(2) . ?
C4 C3 1.375(2) . ?
C20 H20 0.9500 . ?
C20 C15 1.393(2) . ?
C20 C19 1.386(2) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.389(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(2) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
C9 N2 C14 117.91(12) . . ?
C9 N2 C13 116.45(12) . . ?
C14 N2 C13 112.97(11) . . ?
C1 N1 C12 117.95(13) . . ?
C1 N1 C11 116.07(12) . . ?
C12 N1 C11 112.43(14) . . ?
C5 C6 C22 124.67(12) . . ?
C7 C6 C5 119.10(13) . . ?
C7 C6 C22 116.06(12) . . ?
C6 C5 C10 118.37(12) . . ?
C6 C5 C4 123.28(13) . . ?
C4 C5 C10 118.35(12) . . ?
N2 C9 C10 120.44(12) . . ?
C8 C9 N2 120.44(12) . . ?
C8 C9 C10 119.12(13) . . ?
C23 C22 C6 120.94(13) . . ?
C23 C22 C27 118.88(13) . . ?
C27 C22 C6 120.09(12) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.08(13) . . ?
C9 C10 C5 118.38(12) . . ?
C9 C10 C1 122.84(13) . . ?
C1 C10 C5 118.77(12) . . ?
C23 C24 C28 120.04(15) . . ?
C25 C24 C23 118.70(14) . . ?
C25 C24 C28 121.24(14) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.45(14) . . ?
C24 C23 H23 119.3 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.87(13) . . ?
C7 C8 H8 119.6 . . ?
C16 C17 C21 120.88(14) . . ?
C18 C17 C16 117.91(13) . . ?
C18 C17 C21 121.21(14) . . ?
C17 C16 H16 119.0 . . ?
C17 C16 C15 121.92(14) . . ?
C15 C16 H16 119.0 . . ?
C5 C4 C15 125.76(13) . . ?
C3 C4 C5 118.67(13) . . ?
C3 C4 C15 115.50(12) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C15 120.06(13) . . ?
C16 C15 C4 118.94(13) . . ?
C20 C15 C16 118.63(13) . . ?
C20 C15 C4 122.29(12) . . ?
C6 C7 C8 122.16(13) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.53(13) . . ?
C4 C3 H3 118.7 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.97(14) . . ?
C19 C18 H18 119.5 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.42(14) . . ?
C26 C25 H25 119.8 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.11(14) . . ?
C26 C27 H27 119.9 . . ?
N1 C1 C10 120.70(12) . . ?
C2 C1 N1 120.46(13) . . ?
C2 C1 C10 118.83(13) . . ?
C20 C19 C18 120.49(15) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.43(15) . . ?
C27 C26 H26 119.8 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
N2 C9 C10 C5 166.55(12) . . . . ?
N2 C9 C10 C1 -14.2(2) . . . . ?
N2 C9 C8 C7 -177.65(13) . . . . ?
C6 C5 C10 C9 15.97(18) . . . . ?
C6 C5 C10 C1 -163.34(12) . . . . ?
C6 C5 C4 C15 -13.0(2) . . . . ?
C6 C5 C4 C3 170.36(13) . . . . ?
C6 C22 C23 C24 -178.07(12) . . . . ?
C6 C22 C27 C26 178.28(13) . . . . ?
C5 C6 C22 C23 -52.64(19) . . . . ?
C5 C6 C22 C27 130.93(14) . . . . ?
C5 C6 C7 C8 -4.0(2) . . . . ?
C5 C10 C1 N1 166.03(12) . . . . ?
C5 C10 C1 C2 -12.65(19) . . . . ?
C5 C4 C15 C16 131.36(14) . . . . ?
C5 C4 C15 C20 -53.00(19) . . . . ?
C5 C4 C3 C2 -1.7(2) . . . . ?
C9 C10 C1 N1 -13.3(2) . . . . ?
C9 C10 C1 C2 168.07(13) . . . . ?
C9 C8 C7 C6 6.6(2) . . . . ?
C22 C6 C5 C10 167.84(13) . . . . ?
C22 C6 C5 C4 -11.3(2) . . . . ?
C22 C6 C7 C8 -179.59(13) . . . . ?
C22 C27 C26 C25 -0.8(2) . . . . ?
C10 C5 C4 C15 167.88(13) . . . . ?
C10 C5 C4 C3 -8.74(19) . . . . ?
C10 C9 C8 C7 2.6(2) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C23 C22 C27 C26 1.8(2) . . . . ?
C23 C24 C25 C26 0.5(2) . . . . ?
C8 C9 C10 C5 -13.72(19) . . . . ?
C8 C9 C10 C1 165.56(13) . . . . ?
C17 C16 C15 C4 177.35(13) . . . . ?
C17 C16 C15 C20 1.5(2) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C4 C5 C10 C9 -164.88(12) . . . . ?
C4 C5 C10 C1 15.80(18) . . . . ?
C15 C4 C3 C2 -178.66(13) . . . . ?
C15 C20 C19 C18 0.3(2) . . . . ?
C7 C6 C5 C10 -7.31(19) . . . . ?
C7 C6 C5 C4 173.59(13) . . . . ?
C7 C6 C22 C23 122.64(14) . . . . ?
C7 C6 C22 C27 -53.80(18) . . . . ?
C3 C2 C1 N1 -176.38(14) . . . . ?
C3 C2 C1 C10 2.3(2) . . . . ?
C3 C4 C15 C16 -51.93(17) . . . . ?
C3 C4 C15 C20 123.72(15) . . . . ?
C18 C17 C16 C15 -0.7(2) . . . . ?
C25 C24 C23 C22 0.4(2) . . . . ?
C27 C22 C23 C24 -1.6(2) . . . . ?
C1 C2 C3 C4 5.1(2) . . . . ?
C19 C20 C15 C16 -1.4(2) . . . . ?
C19 C20 C15 C4 -177.01(13) . . . . ?
C14 N2 C9 C10 160.49(13) . . . . ?
C14 N2 C9 C8 -19.2(2) . . . . ?
C13 N2 C9 C10 -60.34(19) . . . . ?
C13 N2 C9 C8 119.94(15) . . . . ?
C28 C24 C23 C22 -177.96(12) . . . . ?
C28 C24 C25 C26 178.91(13) . . . . ?
C21 C17 C16 C15 179.31(13) . . . . ?
C21 C17 C18 C19 179.63(14) . . . . ?
C12 N1 C1 C2 -18.5(2) . . . . ?
C12 N1 C1 C10 162.81(13) . . . . ?
C11 N1 C1 C2 119.23(15) . . . . ?
C11 N1 C1 C10 -59.43(18) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.209
_oxdiff_exptl_absorpt_empirical_full_min 0.805
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_Structure-3c-HBF4
_database_code_depnum_ccdc_archive 'CCDC 2243965'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;Center for collective use of scientific equipment of the North Caucasus Federal University
Russia
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 N2, 1(B F4)'
_chemical_formula_sum            'C34 H31 B F4 N2'
_chemical_formula_weight         554.42
_chemical_melting_point          'decomposed above 300 deg.C'
_chemical_oxdiff_formula         'C34 H31 B F4 N2'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   22.6368(5)
_cell_length_b                   7.90950(10)
_cell_length_c                   15.4739(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.224(2)
_cell_angle_gamma                90
_cell_volume                     2742.04(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13326
_cell_measurement_temperature    100.02(13)
_cell_measurement_theta_max      75.8220
_cell_measurement_theta_min      5.8300
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 -1 0 0.0782
12 -3 2 0.0766
13 -1 2 0.0665
11 -2 4 0.0796
-2 0 10 0.1196
5 -4 -6 0.0939
-1 -4 7 0.1250
11 -2 -7 0.1089
14 -1 -5 0.1087
-12 -3 2 0.0995
-12 -2 -2 0.0799
-11 -3 -2 0.0772
-6 -4 -2 0.0877
-3 4 -5 0.0950
-15 0 0 0.0429
6 4 -5 0.1034
10 2 4 0.0609
-12 1 6 0.0634

_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.137
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14.0269 -1.4011 -0.1647 0.8288 -0.2915 0.4776
12.1597 -2.5141 1.5484 0.6617 -0.2319 0.7130
13.4727 -0.8042 2.3321 0.8619 -0.0206 0.5066
11.2741 -2.1872 3.6635 0.6517 -0.0148 0.7583
-1.5992 -0.1290 10.0336 0.0202 0.8463 0.5323
4.5042 -3.8905 -6.1733 -0.0242 -0.9276 0.3729
-0.5670 -3.6959 6.9417 -0.1704 0.2438 0.9547
11.4314 -1.5889 -6.5624 0.5633 -0.8184 0.1137
13.6542 -0.6288 -4.8111 0.7901 -0.6053 0.0964
-11.6615 -3.0718 2.2209 -0.9195 0.0223 0.3925
-11.9772 -2.3971 -2.2299 -0.9578 -0.2848 0.0385
-11.4581 -2.8956 -1.5712 -0.9455 -0.2814 0.1635
-6.4828 -4.4332 -1.7887 -0.7170 -0.4951 0.4906
-2.8495 4.2399 -4.9836 0.0062 0.0070 -1.0000
-14.5213 -0.2636 -0.0136 -0.9648 0.1266 -0.2304
6.1361 4.1455 -4.7375 0.5907 -0.0754 -0.8034
10.3478 2.3548 4.3697 0.8771 0.4774 0.0532
-12.3703 1.4860 5.7485 -0.6417 0.7504 -0.1587

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29400
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.222
_diffrn_reflns_theta_min         3.946
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    6.43    --  -40.82 125.00   0.00   81
  2  ω   -115.00 -16.00   1.00    6.43    --  -40.82 -38.00 150.00   99
  3  ω    -87.00  -6.00   1.00    6.43    --  -40.82 125.00  90.00   81
  4  ω      8.00  42.00   1.00    6.43    --   40.82  78.00 141.80   34
  5  ω      6.00  82.00   1.00    6.43    --   40.82 -99.00   0.00   76
  6  ω      4.00  30.00   1.00    6.43    --   40.82  89.00 -92.45   26
  7  ω    104.00 178.00   1.00   25.72    --  112.00 111.00  30.00   74
  8  ω    103.00 178.00   1.00   25.72    --  112.00  77.00-180.00   75
  9  ω     39.00 138.00   1.00   25.72    --  112.00 -45.00-180.00   99
 10  ω     61.00 146.00   1.00   25.72    --  112.00 178.00-120.00   85
 11  ω     83.00 178.00   1.00   25.72    --  112.00  61.00  60.00   95
 12  ω     84.00 178.00   1.00   25.72    --  112.00  30.00 -90.00   94
 13  ω     38.00 137.00   1.00   25.72    --  112.00 -39.00 106.54   99
 14  ω    104.00 178.00   1.00   25.72    --  112.00 111.00  60.00   74
 15  ω     83.00 178.00   1.00   25.72    --  112.00  61.00 120.00   95
 16  ω     86.00 178.00   1.00   25.72    --  112.00  45.00-150.00   92
 17  ω    103.00 178.00   1.00   25.72    --  112.00  77.00 150.00   75
 18  ω     36.00 109.00   1.00   25.72    --  112.00-111.00  30.00   73
 19  ω     39.00 136.00   1.00   25.72    --  112.00 -45.00   0.00   97
 20  ω     62.00 145.00   1.00   25.72    --  112.00 178.00  30.00   83
 21  ω    126.00 153.00   1.00   25.72    --  112.00  30.00  60.00   27
 22  ω     37.00  62.00   1.00   25.72    --  112.00-111.00 -90.00   25
 23  ω     54.00 140.00   1.00   25.72    --  112.00 -30.00 -30.00   86
 24  ω     37.00  74.00   1.00   25.72    --  112.00-111.00-150.00   37
 25  ω    123.00 150.00   1.00   25.72    --  112.00  77.00 120.00   27
 26  ω     31.00  58.00   1.00   25.72    --  112.00 -95.00 -90.00   27
 27  ω     40.00  67.00   1.00   25.72    --  112.00 -77.00 -30.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0653245000
_diffrn_orient_matrix_UB_12      0.0608844000
_diffrn_orient_matrix_UB_13      0.0132106000
_diffrn_orient_matrix_UB_21      -0.0104878000
_diffrn_orient_matrix_UB_22      0.0931857000
_diffrn_orient_matrix_UB_23      0.0838764000
_diffrn_orient_matrix_UB_31      0.0187180000
_diffrn_orient_matrix_UB_32      -0.1598184000
_diffrn_orient_matrix_UB_33      0.0539768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5044
_reflns_number_total             5710
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     679
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.1039
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1720P)²+4.5376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3147
_refine_ls_wR_factor_ref         0.3205
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B2-F3 = B2-F4 = B2-F5 = B2-F6
 1.42 with sigma of 0.02
 B1-F1 = B1-F2 = B1-F7 = B1-F8
 1.42 with sigma of 0.02
 B3-F9 = B3-F10 = B3-F11 = B3-F12
 1.42 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C6-C34 \\sim C6-C34A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C6-C25 \\sim C6-C25A
 with sigma of 0.02
 C25-C34 \\sim C25A-C34A
 with sigma of 0.02
 C29-C34 \\sim C29A-C34A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 C34-C30 \\sim C34A-C30A
 with sigma of 0.04
 C32-C30 \\sim C32A-C30A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C25-C33 \\sim C25A-C33A
 with sigma of 0.04
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C34-C28 \\sim C34A-C28A
 with sigma of 0.04
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C29-C27 \\sim C29A-C27A
 with sigma of 0.04
 C29-C25 \\sim C29A-C25A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C26-C6 \\sim C26A-C6
 with sigma of 0.04
 C26-C34 \\sim C26A-C34A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 F3-F4 \\sim F4-F5 \\sim F5-F6 \\sim F6-F3 \\sim F4-F6 \\sim F3-F5
 with sigma of 0.04
 B2-F3 \\sim B2-F4 \\sim B2-F5 \\sim B2-F6
 with sigma of 0.02
 B1-F1 \\sim B1-F2 \\sim B1-F7 \\sim B1-F8
 with sigma of 0.02
 F1-F2 \\sim F2-F7 \\sim F7-F8 \\sim F8-F1 \\sim F2-F8 \\sim F1-F7
 with sigma of 0.04
 F9-F10 \\sim F10-F11 \\sim F11-F12 \\sim F12-F9 \\sim F10-F12 \\sim F9-F11
 with sigma of 0.04
 B3-F9 \\sim B3-F10 \\sim B3-F11 \\sim B3-F12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
B1 \\sim F1 \\sim F2 \\sim F7 \\sim F8: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
B3 \\sim F9 \\sim F10 \\sim F11 \\sim F12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C7) = Uanis(C7A)
Uanis(C29A) = Uanis(C29)
Uanis(C28A) = Uanis(C31A)
Uanis(C30A) = Uanis(C30)
Uanis(C32A) = Uanis(C27)
Uanis(C27A) = Uanis(C27)
Uanis(C31A) = Uanis(C31)
Uanis(C28A) = Uanis(C28)
Uanis(C33A) = Uanis(C26A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H8B)=Sof(C7A)=Sof(H7A)=Sof(C6A)=1-FVAR(1)
 Sof(H8A)=Sof(C6)=Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C25A)=Sof(C34A)=Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=
 Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(C28A)=Sof(H28A)=Sof(C27A)=
 Sof(H27A)=Sof(C26A)=Sof(H26A)=1-FVAR(2)
 Sof(C29)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C25)=Sof(C34)=Sof(C32)=
 Sof(H32)=Sof(C33)=Sof(H33)=Sof(C28)=Sof(H28)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(H31)=FVAR(2)
 Fixed Sof: B2(0.33333) F3(0.33333) F4(0.33333) F5(0.33333) F6(0.33333)
 B1(0.33333) F1(0.33333) F2(0.33333) F7(0.33333) F8(0.33333) B3(0.33333)
 F9(0.33333) F10(0.33333) F11(0.33333) F12(0.33333)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C16(H16), C17(H17), C8(H8A), C8(H8B), C18(H18), C3(H3), C20(H20),
 C23(H23), C26(H26), C22(H22), C27(H27), C21(H21), C7(H7), C32(H32), C33(H33),
 C28(H28), C30(H30), C31(H31), C7A(H7A), C33A(H33A), C32A(H32A), C31A(H31A),
 C30A(H30A), C28A(H28A), C27A(H27A), C26A(H26A)
6.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
N2 N 0.10076(12) 0.3882(4) 0.10177(17) 0.0341(6) Uani 1 1 d . . . . .
N1 N 0.09733(12) 0.1322(4) 0.20001(17) 0.0367(6) Uani 1 1 d . . . . .
C10 C 0.18218(14) 0.3351(4) 0.2244(2) 0.0333(7) Uani 1 1 d . . . . .
C1 C 0.15615(14) 0.1795(4) 0.2468(2) 0.0329(6) Uani 1 1 d . . . . .
C19 C 0.38377(15) 0.3760(4) 0.5390(2) 0.0390(7) Uani 1 1 d . . . . .
C24 C 0.32691(15) 0.3486(4) 0.4879(2) 0.0380(7) Uani 1 1 d . . . . .
C15 C 0.32401(15) 0.3105(4) 0.3979(2) 0.0378(7) Uani 1 1 d . . . . .
C2 C 0.18318(16) 0.0780(4) 0.3115(2) 0.0400(7) Uani 1 1 d . . . . .
H2A H 0.165082 -0.025636 0.324276 0.048 Uiso 1 1 calc R U . . .
C9 C 0.15744(13) 0.4376(4) 0.1529(2) 0.0341(7) Uani 1 1 d . . . . .
C16 C 0.37554(16) 0.2952(4) 0.3624(2) 0.0416(8) Uani 1 1 d . . . . .
H16 H 0.373457 0.268396 0.302194 0.050 Uiso 1 1 calc R U . . .
C17 C 0.43177(15) 0.3184(5) 0.4131(3) 0.0424(8) Uani 1 1 d . . . . .
H17 H 0.467051 0.304827 0.387111 0.051 Uiso 1 1 calc R U . . .
C8 C 0.18493(15) 0.5838(5) 0.1330(2) 0.0422(8) Uani 1 1 d . . . . .
H8A H 0.171386 0.643467 0.080624 0.051 Uiso 0.75(3) 1 calc R U P A 1
H8B H 0.163717 0.659930 0.092346 0.051 Uiso 0.25(3) 1 calc R U P A 2
C4 C 0.26424(15) 0.2783(4) 0.3443(2) 0.0410(8) Uani 1 1 d . . . . .
C18 C 0.43580(15) 0.3598(4) 0.4987(3) 0.0425(8) Uani 1 1 d . . . . .
H18 H 0.473892 0.378255 0.531952 0.051 Uiso 1 1 calc R U . . .
C3 C 0.23761(17) 0.1265(4) 0.3590(2) 0.0441(8) Uani 1 1 d . . . . .
H3 H 0.256810 0.052828 0.402763 0.053 Uiso 1 1 calc R U . . .
C5 C 0.23616(15) 0.3898(4) 0.2774(2) 0.0421(8) Uani 1 1 d . . . . .
C29 C 0.3955(2) 0.8004(9) 0.3772(5) 0.0429(11) Uani 0.774(5) 1 d D . P A 1
C20 C 0.3861(2) 0.4250(5) 0.6271(3) 0.0516(9) Uani 1 1 d . . . . .
H20 H 0.423964 0.443508 0.661176 0.062 Uiso 1 1 calc R U . . .
C23 C 0.27532(17) 0.3708(5) 0.5302(3) 0.0483(9) Uani 1 1 d . . . . .
H23 H 0.236835 0.351655 0.498343 0.058 Uiso 1 1 calc R U . . .
C14 C 0.10586(19) 0.3454(6) 0.0098(2) 0.0502(9) Uani 1 1 d . . . . .
H14A H 0.113812 0.448420 -0.021792 0.075 Uiso 1 1 calc R U . . .
H14B H 0.068457 0.294299 -0.017957 0.075 Uiso 1 1 calc R U . . .
H14C H 0.138687 0.265120 0.008319 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2833(2) 0.6985(7) 0.4100(4) 0.0385(11) Uani 0.774(5) 1 d D . P A 1
H26 H 0.244872 0.666919 0.422158 0.046 Uiso 0.774(5) 1 calc R U P A 1
C13 C 0.05344(15) 0.5148(5) 0.1074(3) 0.0449(8) Uani 1 1 d . . . . .
H13A H 0.054420 0.550186 0.168290 0.067 Uiso 1 1 calc R U . . .
H13B H 0.014434 0.464902 0.086140 0.067 Uiso 1 1 calc R U . . .
H13C H 0.060078 0.613188 0.071536 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0972(2) -0.0322(5) 0.1536(3) 0.0537(10) Uani 1 1 d . . . . .
H11A H 0.129082 -0.032649 0.116871 0.081 Uiso 1 1 calc R U . . .
H11B H 0.058616 -0.048419 0.117015 0.081 Uiso 1 1 calc R U . . .
H11C H 0.103976 -0.124063 0.196419 0.081 Uiso 1 1 calc R U . . .
C22 C 0.2804(2) 0.4191(5) 0.6160(3) 0.0571(10) Uani 1 1 d . . . . .
H22 H 0.245424 0.434140 0.642503 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3212(6) 0.797(4) 0.4716(13) 0.0489(14) Uani 0.774(5) 1 d D . P A 1
H27 H 0.308653 0.828924 0.525361 0.059 Uiso 0.774(5) 1 calc R U P A 1
C21 C 0.3361(2) 0.4465(5) 0.6647(3) 0.0596(10) Uani 1 1 d . . . . .
H21 H 0.339051 0.480231 0.724129 0.072 Uiso 1 1 calc R U . . .
C6 C 0.2581(3) 0.5559(8) 0.2663(8) 0.035(2) Uani 0.75(3) 1 d . . P A 1
C25 C 0.30177(19) 0.6477(5) 0.3329(3) 0.0373(9) Uani 0.774(5) 1 d D . P A 1
C12 C 0.05110(17) 0.1361(7) 0.2591(3) 0.0578(11) Uani 1 1 d . . . . .
H12A H 0.059643 0.048109 0.303730 0.087 Uiso 1 1 calc R U . . .
H12B H 0.011758 0.115873 0.225231 0.087 Uiso 1 1 calc R U . . .
H12C H 0.051414 0.247053 0.287412 0.087 Uiso 1 1 calc R U . . .
C7 C 0.2348(4) 0.6455(13) 0.1931(9) 0.043(2) Uani 0.75(3) 1 d . . P A 1
H7 H 0.252209 0.751049 0.181749 0.052 Uiso 0.75(3) 1 calc R U P A 1
C34 C 0.3593(2) 0.6961(7) 0.3138(3) 0.0411(11) Uani 0.774(5) 1 d D . P A 1
C32 C 0.4374(3) 0.6930(8) 0.2239(5) 0.0530(15) Uani 0.774(5) 1 d D . P A 1
H32 H 0.452361 0.656240 0.172745 0.064 Uiso 0.774(5) 1 calc R U P A 1
C33 C 0.3812(2) 0.6402(7) 0.2376(3) 0.0427(10) Uani 0.774(5) 1 d D . P A 1
H33 H 0.357924 0.568285 0.196923 0.051 Uiso 0.774(5) 1 calc R U P A 1
C28 C 0.3770(2) 0.8480(7) 0.4523(4) 0.0501(8) Uani 0.774(5) 1 d D . P A 1
H28 H 0.402065 0.916459 0.492553 0.060 Uiso 0.774(5) 1 calc R U P A 1
C30 C 0.4528(2) 0.8499(7) 0.3560(4) 0.0499(11) Uani 0.774(5) 1 d D . P A 1
H30 H 0.477534 0.921680 0.394934 0.060 Uiso 0.774(5) 1 calc R U P A 1
C31 C 0.4726(2) 0.7964(7) 0.2814(3) 0.0501(8) Uani 0.774(5) 1 d D . P A 1
H31 H 0.510738 0.830754 0.269098 0.060 Uiso 0.774(5) 1 calc R U P A 1
C7A C 0.2367(13) 0.621(4) 0.166(2) 0.043(2) Uani 0.25(3) 1 d . . P A 2
H7A H 0.254439 0.719373 0.146075 0.052 Uiso 0.25(3) 1 calc R U P A 2
C6A C 0.2696(10) 0.526(3) 0.231(2) 0.038(5) Uani 0.25(3) 1 d . . P A 2
C25A C 0.3317(6) 0.5918(17) 0.2658(8) 0.039(3) Uani 0.226(5) 1 d D . P A 2
C34A C 0.3439(7) 0.690(3) 0.3430(10) 0.043(3) Uani 0.226(5) 1 d D . P A 2
C33A C 0.3010(9) 0.715(3) 0.3974(14) 0.049(3) Uani 0.226(5) 1 d D . P A 2
H33A H 0.261802 0.672071 0.381459 0.059 Uiso 0.226(5) 1 calc R U P A 2
C32A C 0.315(2) 0.802(13) 0.474(4) 0.0489(14) Uani 0.226(5) 1 d D . P A 2
H32A H 0.287493 0.809942 0.514581 0.059 Uiso 0.226(5) 1 calc R U P A 2
C31A C 0.3698(7) 0.877(2) 0.4902(12) 0.0501(8) Uani 0.226(5) 1 d D . P A 2
H31A H 0.377508 0.944394 0.541423 0.060 Uiso 0.226(5) 1 calc R U P A 2
C30A C 0.4150(7) 0.865(2) 0.4398(10) 0.0499(11) Uani 0.226(5) 1 d D . P A 2
H30A H 0.452641 0.916881 0.456615 0.060 Uiso 0.226(5) 1 calc R U P A 2
C29A C 0.4024(8) 0.769(4) 0.3605(17) 0.0429(11) Uani 0.226(5) 1 d D . P A 2
C28A C 0.4436(7) 0.736(2) 0.3084(10) 0.0501(8) Uani 0.226(5) 1 d D . P A 2
H28A H 0.482881 0.778694 0.324959 0.060 Uiso 0.226(5) 1 calc R U P A 2
C27A C 0.4317(10) 0.643(3) 0.2302(14) 0.0489(14) Uani 0.226(5) 1 d D . P A 2
H27A H 0.460992 0.630854 0.192304 0.059 Uiso 0.226(5) 1 calc R U P A 2
C26A C 0.3737(7) 0.565(2) 0.2097(11) 0.049(3) Uani 0.226(5) 1 d D . P A 2
H26A H 0.364401 0.497038 0.158989 0.059 Uiso 0.226(5) 1 calc R U P A 2
B2 B 0.0964(7) 0.6366(14) 0.4024(10) 0.038(4) Uani 0.3333 1 d D U P B -1
F3 F 0.1427(9) 0.631(4) 0.4687(12) 0.049(4) Uani 0.3333 1 d D U P B -1
F4 F 0.1105(10) 0.706(3) 0.3283(11) 0.113(7) Uani 0.3333 1 d D U P B -1
F5 F 0.0733(9) 0.4796(14) 0.3829(12) 0.078(5) Uani 0.3333 1 d D U P B -1
F6 F 0.0541(10) 0.738(3) 0.4291(15) 0.146(9) Uani 0.3333 1 d D U P B -1
B1 B 0.0879(7) 0.6368(16) 0.4078(9) 0.031(3) Uani 0.3333 1 d D U P C -2
F1 F 0.1378(10) 0.605(4) 0.4679(15) 0.066(7) Uani 0.3333 1 d D U P C -2
F2 F 0.0917(6) 0.7770(15) 0.3573(10) 0.078(4) Uani 0.3333 1 d D U P C -2
F7 F 0.0811(8) 0.4933(16) 0.3562(9) 0.071(5) Uani 0.3333 1 d D U P C -2
F8 F 0.0380(6) 0.6572(16) 0.4491(9) 0.051(3) Uani 0.3333 1 d D U P C -2
B3 B 0.0972(7) 0.636(2) 0.3999(9) 0.060(5) Uani 0.3333 1 d D U P D -3
F9 F 0.1130(13) 0.470(2) 0.4132(15) 0.195(9) Uani 0.3333 1 d D U P D -3
F10 F 0.0985(7) 0.658(3) 0.3132(8) 0.103(7) Uani 0.3333 1 d D U P D -3
F11 F 0.0426(8) 0.651(3) 0.4253(11) 0.109(8) Uani 0.3333 1 d D U P D -3
F12 F 0.1388(8) 0.732(3) 0.4491(12) 0.163(9) Uani 0.3333 1 d D U P D -3
H2 H 0.089(2) 0.256(7) 0.141(3) 0.059(13) 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
N2 C9 1.461(4) . ?
N2 C14 1.484(4) . ?
N2 C13 1.478(4) . ?
N2 H2 1.25(5) . ?
N1 C1 1.470(4) . ?
N1 C11 1.485(5) . ?
N1 C12 1.486(5) . ?
N1 H2 1.33(5) . ?
C10 C1 1.428(4) . ?
C10 C9 1.421(4) . ?
C10 C5 1.437(4) . ?
C1 C2 1.359(5) . ?
C19 C24 1.428(5) . ?
C19 C18 1.415(5) . ?
C19 C20 1.411(6) . ?
C24 C15 1.418(5) . ?
C24 C23 1.429(5) . ?
C15 C16 1.364(5) . ?
C15 C4 1.504(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.396(5) . ?
C9 C8 1.369(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.408(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.355(6) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C8 C7 1.442(11) . ?
C8 C7A 1.24(3) . ?
C4 C3 1.376(5) . ?
C4 C5 1.438(5) . ?
C18 H18 0.9500 . ?
C3 H3 0.9500 . ?
C5 C6 1.423(6) . ?
C5 C6A 1.55(2) . ?
C29 C34 1.444(7) . ?
C29 C28 1.344(10) . ?
C29 C30 1.437(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.357(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.370(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.421(9) . ?
C26 C25 1.379(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.390(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(11) . ?
C21 H21 0.9500 . ?
C6 C25 1.508(9) . ?
C6 C7 1.376(8) . ?
C25 C34 1.429(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 H7 0.9500 . ?
C34 C33 1.412(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(8) . ?
C32 C31 1.375(9) . ?
C33 H33 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.364(8) . ?
C31 H31 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.38(3) . ?
C6A C25A 1.52(2) . ?
C25A C34A 1.420(15) . ?
C25A C26A 1.393(16) . ?
C34A C33A 1.388(17) . ?
C34A C29A 1.454(15) . ?
C33A H33A 0.9500 . ?
C33A C32A 1.36(2) . ?
C32A H32A 0.9500 . ?
C32A C31A 1.37(2) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.375(17) . ?
C30A H30A 0.9500 . ?
C30A C29A 1.434(16) . ?
C29A C28A 1.343(18) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.412(19) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.443(18) . ?
C26A H26A 0.9500 . ?
B2 F3 1.357(11) . ?
B2 F4 1.351(11) . ?
B2 F5 1.364(11) . ?
B2 F6 1.356(12) . ?
B1 F1 1.378(11) . ?
B1 F2 1.366(11) . ?
B1 F7 1.384(11) . ?
B1 F8 1.385(11) . ?
B3 F9 1.369(12) . ?
B3 F10 1.356(12) . ?
B3 F11 1.356(11) . ?
B3 F12 1.354(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
C9 N2 C14 113.4(3) . . ?
C9 N2 C13 112.0(3) . . ?
C9 N2 H2 101(2) . . ?
C14 N2 H2 109(2) . . ?
C13 N2 C14 111.6(3) . . ?
C13 N2 H2 110(2) . . ?
C1 N1 C11 113.5(3) . . ?
C1 N1 C12 111.1(3) . . ?
C1 N1 H2 100(2) . . ?
C11 N1 C12 111.3(3) . . ?
C11 N1 H2 109(2) . . ?
C12 N1 H2 112(2) . . ?
C1 C10 C5 117.9(3) . . ?
C9 C10 C1 123.4(3) . . ?
C9 C10 C5 118.7(3) . . ?
C10 C1 N1 118.5(3) . . ?
C2 C1 N1 119.5(3) . . ?
C2 C1 C10 122.0(3) . . ?
C18 C19 C24 118.9(3) . . ?
C20 C19 C24 118.9(4) . . ?
C20 C19 C18 122.1(3) . . ?
C19 C24 C23 117.3(3) . . ?
C15 C24 C19 119.2(3) . . ?
C15 C24 C23 123.4(3) . . ?
C24 C15 C4 119.3(3) . . ?
C16 C15 C24 119.5(3) . . ?
C16 C15 C4 121.1(3) . . ?
C1 C2 H2A 120.1 . . ?
C1 C2 C3 119.8(3) . . ?
C3 C2 H2A 120.1 . . ?
C10 C9 N2 119.1(3) . . ?
C8 C9 N2 119.8(3) . . ?
C8 C9 C10 121.1(3) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C9 C8 H8A 120.6 . . ?
C9 C8 H8B 118.8 . . ?
C9 C8 C7 118.7(4) . . ?
C7 C8 H8A 120.6 . . ?
C7A C8 C9 122.5(14) . . ?
C7A C8 H8B 118.8 . . ?
C3 C4 C15 115.9(3) . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 C15 124.3(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C10 C5 C4 118.6(3) . . ?
C10 C5 C6A 112.1(8) . . ?
C4 C5 C6A 124.4(7) . . ?
C6 C5 C10 119.5(3) . . ?
C6 C5 C4 121.8(4) . . ?
C28 C29 C34 122.0(6) . . ?
C28 C29 C30 121.6(5) . . ?
C30 C29 C34 116.3(6) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(4) . . ?
C21 C20 H20 119.0 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23 119.4 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(6) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.9(4) . . ?
C21 C22 H22 119.6 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(8) . . ?
C28 C27 H27 120.3 . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C5 C6 C25 124.6(6) . . ?
C7 C6 C5 118.4(5) . . ?
C7 C6 C25 116.8(5) . . ?
C26 C25 C6 118.7(6) . . ?
C26 C25 C34 119.9(4) . . ?
C34 C25 C6 121.1(6) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C7 H7 119.0 . . ?
C6 C7 C8 121.9(6) . . ?
C6 C7 H7 119.0 . . ?
C25 C34 C29 117.2(5) . . ?
C33 C34 C29 120.9(5) . . ?
C33 C34 C25 121.8(5) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.7(7) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 C34 118.2(6) . . ?
C32 C33 H33 120.9 . . ?
C29 C28 C27 120.5(6) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.7(5) . . ?
C31 C30 H30 119.2 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 H31 119.9 . . ?
C8 C7A H7A 118.3 . . ?
C8 C7A C6A 123(2) . . ?
C6A C7A H7A 118.3 . . ?
C7A C6A C5 117.7(18) . . ?
C7A C6A C25A 116.4(19) . . ?
C25A C6A C5 124.1(15) . . ?
C34A C25A C6A 123(2) . . ?
C26A C25A C6A 114(2) . . ?
C26A C25A C34A 122.6(13) . . ?
C25A C34A C29A 117.1(13) . . ?
C33A C34A C25A 121.3(14) . . ?
C33A C34A C29A 121.6(14) . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0(19) . . ?
C32A C33A H33A 120.0 . . ?
C33A C32A H32A 120.9 . . ?
C33A C32A C31A 118(2) . . ?
C31A C32A H32A 120.9 . . ?
C32A C31A H31A 116.8 . . ?
C32A C31A C30A 126.4(18) . . ?
C30A C31A H31A 116.8 . . ?
C31A C30A H30A 121.6 . . ?
C31A C30A C29A 116.8(14) . . ?
C29A C30A H30A 121.6 . . ?
C30A C29A C34A 116.7(14) . . ?
C28A C29A C34A 119.9(14) . . ?
C28A C29A C30A 123.1(14) . . ?
C29A C28A H28A 118.2 . . ?
C29A C28A C27A 123.5(15) . . ?
C27A C28A H28A 118.2 . . ?
C28A C27A H27A 121.1 . . ?
C28A C27A C26A 117.9(18) . . ?
C26A C27A H27A 121.1 . . ?
C25A C26A C27A 118.7(16) . . ?
C25A C26A H26A 120.7 . . ?
C27A C26A H26A 120.7 . . ?
F3 B2 F5 111.5(13) . . ?
F4 B2 F3 113.9(14) . . ?
F4 B2 F5 108.2(12) . . ?
F4 B2 F6 106.3(14) . . ?
F6 B2 F3 106.9(14) . . ?
F6 B2 F5 109.8(14) . . ?
F1 B1 F7 104.6(13) . . ?
F1 B1 F8 110.7(14) . . ?
F2 B1 F1 115.0(15) . . ?
F2 B1 F7 110.3(12) . . ?
F2 B1 F8 106.9(11) . . ?
F7 B1 F8 109.3(11) . . ?
F10 B3 F9 103.1(14) . . ?
F11 B3 F9 105.5(15) . . ?
F11 B3 F10 115.1(13) . . ?
F12 B3 F9 107.9(16) . . ?
F12 B3 F10 112.0(14) . . ?
F12 B3 F11 112.3(14) . . ?

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
N2 C9 C8 C7 169.2(7) . . . . ?
N2 C9 C8 C7A -170(2) . . . . ?
N1 C1 C2 C3 -176.8(3) . . . . ?
C10 C1 C2 C3 0.9(5) . . . . ?
C10 C9 C8 C7 -8.8(8) . . . . ?
C10 C9 C8 C7A 12(2) . . . . ?
C10 C5 C6 C25 160.6(7) . . . . ?
C10 C5 C6 C7 -14.3(10) . . . . ?
C10 C5 C6A C7A 24(3) . . . . ?
C10 C5 C6A C25A -172(2) . . . . ?
C1 C10 C9 N2 3.6(5) . . . . ?
C1 C10 C9 C8 -178.4(3) . . . . ?
C1 C10 C5 C4 5.9(5) . . . . ?
C1 C10 C5 C6 -169.8(7) . . . . ?
C1 C10 C5 C6A 162.2(16) . . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
C19 C24 C15 C16 2.1(5) . . . . ?
C19 C24 C15 C4 178.8(3) . . . . ?
C19 C24 C23 C22 1.1(5) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C24 C19 C18 C17 -0.3(5) . . . . ?
C24 C19 C20 C21 0.2(6) . . . . ?
C24 C15 C16 C17 -0.7(5) . . . . ?
C24 C15 C4 C3 -72.9(4) . . . . ?
C24 C15 C4 C5 110.8(4) . . . . ?
C24 C23 C22 C21 -0.6(6) . . . . ?
C15 C24 C23 C22 -175.4(3) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C15 C4 C3 C2 -177.5(4) . . . . ?
C15 C4 C5 C10 173.1(3) . . . . ?
C15 C4 C5 C6 -11.3(9) . . . . ?
C15 C4 C5 C6A 20.0(19) . . . . ?
C9 C10 C1 N1 -7.3(5) . . . . ?
C9 C10 C1 C2 175.0(3) . . . . ?
C9 C10 C5 C4 -174.0(3) . . . . ?
C9 C10 C5 C6 10.2(8) . . . . ?
C9 C10 C5 C6A -17.8(16) . . . . ?
C9 C8 C7 C6 4.6(10) . . . . ?
C9 C8 C7A C6A -5(3) . . . . ?
C16 C15 C4 C3 103.8(4) . . . . ?
C16 C15 C4 C5 -72.6(5) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C8 C7A C6A C5 -13(3) . . . . ?
C8 C7A C6A C25A -178(3) . . . . ?
C4 C15 C16 C17 -177.3(3) . . . . ?
C4 C5 C6 C25 -15.0(14) . . . . ?
C4 C5 C6 C7 170.1(5) . . . . ?
C4 C5 C6A C7A 178.5(15) . . . . ?
C4 C5 C6A C25A -18(4) . . . . ?
C18 C19 C24 C15 -1.6(5) . . . . ?
C18 C19 C24 C23 -178.2(3) . . . . ?
C18 C19 C20 C21 177.5(4) . . . . ?
C3 C4 C5 C10 -3.1(6) . . . . ?
C3 C4 C5 C6 172.5(7) . . . . ?
C3 C4 C5 C6A -156.2(19) . . . . ?
C5 C10 C1 N1 172.7(3) . . . . ?
C5 C10 C1 C2 -5.0(5) . . . . ?
C5 C10 C9 N2 -176.5(3) . . . . ?
C5 C10 C9 C8 1.5(5) . . . . ?
C5 C4 C3 C2 -1.0(6) . . . . ?
C5 C6 C25 C26 -68.7(11) . . . . ?
C5 C6 C25 C34 117.2(10) . . . . ?
C5 C6 C7 C8 7.0(9) . . . . ?
C5 C6A C25A C34A -67(3) . . . . ?
C5 C6A C25A C26A 120(3) . . . . ?
C29 C34 C33 C32 -2.2(9) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C20 C19 C24 C15 175.8(3) . . . . ?
C20 C19 C24 C23 -0.8(5) . . . . ?
C20 C19 C18 C17 -177.6(3) . . . . ?
C23 C24 C15 C16 178.5(3) . . . . ?
C23 C24 C15 C4 -4.8(5) . . . . ?
C23 C22 C21 C20 -0.1(6) . . . . ?
C14 N2 C9 C10 -115.7(3) . . . . ?
C14 N2 C9 C8 66.3(4) . . . . ?
C26 C27 C28 C29 -2(3) . . . . ?
C26 C25 C34 C29 -1.0(8) . . . . ?
C26 C25 C34 C33 176.9(5) . . . . ?
C13 N2 C9 C10 116.9(3) . . . . ?
C13 N2 C9 C8 -61.2(4) . . . . ?
C11 N1 C1 C10 121.4(3) . . . . ?
C11 N1 C1 C2 -60.8(4) . . . . ?
C27 C26 C25 C6 -174.8(17) . . . . ?
C27 C26 C25 C34 -0.6(18) . . . . ?
C6 C25 C34 C29 173.0(5) . . . . ?
C6 C25 C34 C33 -9.2(8) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C25 C6 C7 C8 -168.3(12) . . . . ?
C25 C34 C33 C32 180.0(5) . . . . ?
C12 N1 C1 C10 -112.2(4) . . . . ?
C12 N1 C1 C2 65.5(4) . . . . ?
C7 C6 C25 C26 106.3(7) . . . . ?
C7 C6 C25 C34 -67.8(8) . . . . ?
C34 C29 C28 C27 -0.1(19) . . . . ?
C34 C29 C30 C31 -2.1(9) . . . . ?
C33 C32 C31 C30 0.8(8) . . . . ?
C28 C29 C34 C25 1.4(10) . . . . ?
C28 C29 C34 C33 -176.5(6) . . . . ?
C28 C29 C30 C31 177.5(6) . . . . ?
C30 C29 C34 C25 -179.0(5) . . . . ?
C30 C29 C34 C33 3.1(10) . . . . ?
C30 C29 C28 C27 -179.7(17) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C7A C6A C25A C34A 97(3) . . . . ?
C7A C6A C25A C26A -76(3) . . . . ?
C6A C25A C34A C33A 8(3) . . . . ?
C6A C25A C34A C29A -170(2) . . . . ?
C6A C25A C26A C27A 171.6(17) . . . . ?
C25A C34A C33A C32A 176(6) . . . . ?
C25A C34A C29A C30A -178(2) . . . . ?
C25A C34A C29A C28A -5(4) . . . . ?
C34A C25A C26A C27A -1(3) . . . . ?
C34A C33A C32A C31A 7(12) . . . . ?
C34A C29A C28A C27A 7(4) . . . . ?
C33A C34A C29A C30A 4(4) . . . . ?
C33A C34A C29A C28A 177(3) . . . . ?
C33A C32A C31A C30A -5(13) . . . . ?
C32A C31A C30A C29A 3(7) . . . . ?
C31A C30A C29A C34A -2(4) . . . . ?
C31A C30A C29A C28A -175(3) . . . . ?
C30A C29A C28A C27A 180(2) . . . . ?
C29A C34A C33A C32A -7(7) . . . . ?
C29A C28A C27A C26A -6(4) . . . . ?
C28A C27A C26A C25A 3(3) . . . . ?
C26A C25A C34A C33A 180(2) . . . . ?
C26A C25A C34A C29A 2(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.913
_oxdiff_exptl_absorpt_empirical_full_min 0.748
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/dichloromethane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Structure-9
_database_code_depnum_ccdc_archive 'CCDC 2243967'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;Center for collective use of scientific equipment of the North Caucasus Federal University
Russia
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H19 N3'
_chemical_formula_sum            'C19 H19 N3'
_chemical_formula_weight         289.37
_chemical_melting_point          '105-106 deg.C'
_chemical_oxdiff_formula         'C19 H19 N3'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.90120(10)
_cell_length_b                   11.66600(10)
_cell_length_c                   23.8047(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.8360(10)
_cell_angle_gamma                90
_cell_volume                     3011.63(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19218
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.4300
_cell_measurement_theta_min      3.7660
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 -10 0.2020
-3 -5 -10 0.1973
-2 -3 -13 0.1871
0 1 -15 0.1534
-5 1 12 0.1919
-2 4 -12 0.1502
-1 5 -10 0.1574
1 -6 10 0.1788
2 -7 3 0.1412
5 2 -11 0.2452
-1 8 0 0.1618
2 7 2 0.1919
4 -4 -11 0.2161
0 7 5 0.1825
5 -1 -12 0.2261
-4 -6 -3 0.2048
5 4 5 0.2106
1 4 12 0.2015
5 3 8 0.1975
-6 -2 -5 0.2133
5 0 9 0.1809
7 0 -5 0.2432
-6 0 -7 0.2044
0 1 15 0.1983
5 -2 9 0.1676
-4 2 -11 0.1768
1 -1 15 0.1882
4 -6 5 0.1394
-3 6 -7 0.1444
-2 7 -3 0.1450
0 -8 0 0.1662

_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.295
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0060 -5.7765 -9.9419 0.4123 -0.7553 0.5094
-2.5804 -4.7248 -10.0520 0.7013 -0.6634 0.2608
-2.2396 -2.7129 -13.0080 0.8289 -0.3934 0.3977
0.0381 1.0368 -15.2436 0.7365 0.1387 0.6621
-5.1209 0.6808 11.6544 -0.0086 -0.0038 -1.0000
-1.9795 3.7328 -12.2330 0.8355 0.4554 0.3075
-0.9929 5.4267 -10.2911 0.6570 0.6946 0.2930
1.2691 -5.5370 9.8451 -0.6661 -0.7041 -0.2461
1.7645 -7.0928 3.4030 -0.4275 -0.8981 0.1033
4.8531 2.3247 -11.2202 0.0494 0.3927 0.9184
-0.6321 7.5417 0.4618 0.1280 0.9765 -0.1734
1.7004 7.2755 1.7511 -0.1831 0.9830 -0.0091
4.0531 -3.5403 -11.2516 0.0707 -0.3898 0.9182
0.3511 7.2079 4.5763 -0.1764 0.9497 -0.2587
5.1942 -0.6668 -11.5030 -0.0062 0.0070 1.0000
-3.6132 -6.1749 -3.3768 0.4752 -0.8728 -0.1116
5.0873 4.4351 4.6078 -0.7091 0.6710 0.2167
1.0222 4.4601 11.9995 -0.6327 0.6007 -0.4887
5.2878 2.5408 7.6342 -0.8959 0.4260 0.1257
-5.9876 -2.3214 -5.3545 0.8633 -0.4101 -0.2942
5.1011 0.3030 9.4997 -0.9901 0.1293 0.0540
6.8671 -0.4680 -5.0741 -0.4883 0.0619 0.8705
-6.0789 -0.1248 -6.5028 0.9521 -0.1238 -0.2795
0.3269 0.7357 15.2173 -0.7542 0.1000 -0.6490
4.8066 -2.0409 9.4256 -0.9813 -0.1830 0.0590
-4.2937 1.9694 -10.5947 0.9823 0.1829 0.0413
0.6604 -1.2000 14.9712 -0.7991 -0.1476 -0.5828
3.5150 -5.9255 4.9963 -0.6759 -0.7142 0.1820
-2.7102 5.9034 -7.0236 0.6875 0.7260 -0.0173
-2.1170 7.0748 -2.5266 0.4227 0.8893 -0.1746
0.2160 -7.5658 0.4691 -0.1288 -0.9872 0.0938

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32597
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.068
_diffrn_reflns_theta_min         3.733
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00    1.00    --  -40.82 -57.00 -60.00  100
  2  ω    -65.00  33.00   1.00    1.00    --  -40.82  38.00-180.00   98
  3  ω    -65.00  33.00   1.00    1.00    --  -40.82  38.00  90.00   98
  4  ω    -87.00  -6.00   1.00    1.00    --  -40.82 125.00 150.00   81
  5  ω      4.00  30.00   1.00    1.00    --   40.82  89.00 -50.81   26
  6  ω     30.00 106.00   1.00    1.20    --  112.00 -95.00 120.00   76
  7  ω     30.00 106.00   1.00    1.20    --  112.00 -95.00 -30.00   76
  8  ω    104.00 178.00   1.00    1.20    --  112.00 111.00 150.00   74
  9  ω     36.00 109.00   1.00    1.20    --  112.00-111.00  60.00   73
 10  ω     61.00 146.00   1.00    1.20    --  112.00 178.00   0.00   85
 11  ω     30.00 106.00   1.00    1.20    --  112.00 -95.00 150.00   76
 12  ω     61.00 146.00   1.00    1.20    --  112.00 178.00  60.00   85
 13  ω     30.00 106.00   1.00    1.20    --  112.00 -95.00  90.00   76
 14  ω     34.00 139.00   1.00    1.20    --  112.00 -26.00-166.09  105
 15  ω     58.00 109.00   1.00    1.20    --  112.00-111.00 150.00   51
 16  ω     30.00  59.00   1.00    1.20    --  112.00 -95.00-120.00   29
 17  ω    105.00 165.00   1.00    1.20    --  112.00 111.00-150.00   60
 18  ω     45.00 105.00   1.00    1.20    --  112.00-111.00  30.00   60
 19  ω     61.00  92.00   1.00    1.20    --  112.00 178.00 -90.00   31
 20  ω    106.00 174.00   1.00    1.20    --  112.00  30.00 120.00   68
 21  ω     74.00 102.00   1.00    1.20    --  112.00-111.00 -30.00   28
 22  ω     80.00 109.00   1.00    1.20    --  112.00-111.00  90.00   29
 23  ω     80.00 138.00   1.00    1.20    --  112.00 178.00  30.00   58
 24  ω     40.00 115.00   1.00    1.20    --  112.00 -45.00 150.00   75
 25  ω     60.00  92.00   1.00    1.20    --  112.00  15.00  60.00   32
 26  ω    123.00 149.00   1.00    1.20    --  112.00  15.00  60.00   26
 27  ω     46.00  79.00   1.00    1.20    --  112.00-111.00-120.00   33
 28  ω     53.00  80.00   1.00    1.20    --  112.00 -95.00 -60.00   27
 29  ω     70.00  96.00   1.00    1.20    --  112.00 -26.00-136.32   26
 30  ω     32.00  94.00   1.00    1.20    --  112.00 -95.00-150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1056914000
_diffrn_orient_matrix_UB_12      0.0110399000
_diffrn_orient_matrix_UB_13      -0.0478267000
_diffrn_orient_matrix_UB_21      0.0178324000
_diffrn_orient_matrix_UB_22      0.1309846000
_diffrn_orient_matrix_UB_23      -0.0001450000
_diffrn_orient_matrix_UB_31      0.0933634000
_diffrn_orient_matrix_UB_32      -0.0124691000
_diffrn_orient_matrix_UB_33      -0.0440491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6154
_reflns_number_total             6278
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00051(5)
_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   1.286
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6278
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+3.2372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1305
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C32A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N6A) = Uanis(N6)
Uanis(C31A) = Uanis(C31)
Uanis(C34) = Uanis(C30)
Uanis(C32A) = Uanis(C32)
3. Others
 Sof(H32A)=Sof(C31)=Sof(H31)=Sof(N6)=Sof(H32C)=1-FVAR(1)
 Sof(N6A)=Sof(C31A)=Sof(H31A)=Sof(H32)=Sof(H32B)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C31A(H31A), C7(H7), C27(H27), C12(H12), C8(H8), C26(H26), C3(H3), C2(H2),
 C21(H21), C22(H22), C32(H32), C32(H32A), C13(H13), C14(H14), C31(H31),
 C32A(H32B), C32A(H32C)
4.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C37(H37A,H37B,
 H37C), C35(H35A,H35B,H35C), C18(H18A,H18B,H18C), C36(H36A,H36B,H36C), C17(H17A,
 H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N5 N 0.38062(17) 0.60931(16) 0.41510(8) 0.0288(4) Uani 1 1 d . . . . .
N4 N 0.50036(18) 0.51267(17) 0.31774(8) 0.0316(4) Uani 1 1 d . . . . .
N2 N 0.59290(17) 0.03571(17) 0.38565(7) 0.0293(4) Uani 1 1 d . . . . .
N1 N 0.80686(17) 0.18432(18) 0.36866(8) 0.0334(4) Uani 1 1 d . . . . .
N3 N 0.59790(18) 0.24014(19) 0.09551(8) 0.0358(5) Uani 1 1 d . . . . .
C5 C 0.60472(17) 0.12716(17) 0.23730(8) 0.0220(4) Uani 1 1 d . . . . .
N6A N 0.1862(15) 0.0762(14) 0.4651(6) 0.032(3) Uani 0.509(19) 1 d . . P A 1
C6 C 0.51893(17) 0.05187(18) 0.20779(8) 0.0231(4) Uani 1 1 d . . . . .
C10 C 0.64311(17) 0.12113(17) 0.29560(8) 0.0222(4) Uani 1 1 d . . . . .
C9 C 0.57584(18) 0.03988(18) 0.32690(8) 0.0240(4) Uani 1 1 d . . . . .
C29 C 0.36802(18) 0.41070(18) 0.37927(8) 0.0228(4) Uani 1 1 d . . . . .
C4 C 0.64694(18) 0.20960(18) 0.20027(9) 0.0252(4) Uani 1 1 d . . . . .
C24 C 0.31455(18) 0.30377(18) 0.38877(9) 0.0243(4) Uani 1 1 d . . . . .
C31A C 0.2099(14) 0.0137(13) 0.3512(9) 0.0257(17) Uani 0.509(19) 1 d . . P A 1
H31A H 0.219171 -0.007497 0.313346 0.031 Uiso 0.509(19) 1 calc R U P A 1
C15 C 0.58541(18) 0.18396(19) 0.14396(9) 0.0266(4) Uani 1 1 d . . . . .
C28 C 0.36125(18) 0.49390(18) 0.42399(8) 0.0238(4) Uani 1 1 d . . . . .
C7 C 0.46510(18) -0.03111(18) 0.23786(9) 0.0256(4) Uani 1 1 d . . . . .
H7 H 0.409612 -0.084926 0.219222 0.031 Uiso 1 1 calc R U . . .
C25 C 0.27616(18) 0.26769(19) 0.44134(9) 0.0259(4) Uani 1 1 d . . . . .
C20 C 0.42295(19) 0.42091(18) 0.32656(8) 0.0259(4) Uani 1 1 d . . . . .
C27 C 0.33163(18) 0.4545(2) 0.47664(9) 0.0268(4) Uani 1 1 d . . . . .
H27 H 0.338725 0.506535 0.507512 0.032 Uiso 1 1 calc R U . . .
C11 C 0.50892(18) 0.08679(19) 0.14821(8) 0.0256(4) Uani 1 1 d . . . . .
C23 C 0.29616(19) 0.21524(18) 0.34812(9) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.74317(19) 0.19746(18) 0.31489(9) 0.0259(4) Uani 1 1 d . . . . .
C12 C 0.44409(19) 0.0436(2) 0.10040(9) 0.0305(5) Uani 1 1 d . . . . .
H12 H 0.393332 -0.022348 0.101661 0.037 Uiso 1 1 calc R U . . .
C8 C 0.49347(19) -0.03516(19) 0.29679(9) 0.0264(4) Uani 1 1 d . . . . .
H8 H 0.454468 -0.092083 0.317307 0.032 Uiso 1 1 calc R U . . .
C26 C 0.29211(18) 0.3425(2) 0.48603(9) 0.0279(5) Uani 1 1 d . . . . .
H26 H 0.276560 0.318641 0.522795 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7301(2) 0.29052(19) 0.22153(10) 0.0306(5) Uani 1 1 d . . . . .
H3 H 0.754905 0.350648 0.198255 0.037 Uiso 1 1 calc R U . . .
C2 C 0.7780(2) 0.28275(19) 0.27847(10) 0.0317(5) Uani 1 1 d . . . . .
H2 H 0.836812 0.338153 0.292906 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3980(2) 0.3359(2) 0.28571(9) 0.0322(5) Uani 1 1 d . . . . .
H21 H 0.425838 0.347054 0.249557 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3338(2) 0.2346(2) 0.29545(9) 0.0326(5) Uani 1 1 d . . . . .
H22 H 0.316640 0.180029 0.266066 0.039 Uiso 1 1 calc R U . . .
C38 C 0.3262(2) 0.6625(2) 0.36247(10) 0.0344(5) Uani 1 1 d . . . . .
H38A H 0.294007 0.602685 0.336078 0.052 Uiso 1 1 calc R U . . .
H38B H 0.389434 0.706814 0.345572 0.052 Uiso 1 1 calc R U . . .
H38C H 0.258868 0.713564 0.370645 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1485(2) -0.0278(2) 0.44926(11) 0.0357(4) Uani 1 1 d . U . . .
H32 H 0.115652 -0.078823 0.474974 0.043 Uiso 0.509(19) 1 calc R U P A 1
H32A H 0.114688 -0.083296 0.472472 0.043 Uiso 0.491(19) 1 calc R U P A 2
C19 C 0.5818(2) 0.1412(2) 0.41796(9) 0.0355(5) Uani 1 1 d . . . . .
H19A H 0.587420 0.207553 0.393098 0.053 Uiso 1 1 calc R U . . .
H19B H 0.648442 0.144610 0.448810 0.053 Uiso 1 1 calc R U . . .
H19C H 0.502049 0.142142 0.433613 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8617(2) 0.0724(2) 0.38190(10) 0.0356(5) Uani 1 1 d . . . . .
H16A H 0.810157 0.012627 0.362565 0.053 Uiso 1 1 calc R U . . .
H16B H 0.867270 0.059649 0.422770 0.053 Uiso 1 1 calc R U . . .
H16C H 0.944400 0.069586 0.369255 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4562(2) 0.1010(2) 0.04998(10) 0.0382(6) Uani 1 1 d . . . . .
H13 H 0.412543 0.074434 0.015908 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3821(2) 0.6871(2) 0.46304(10) 0.0363(5) Uani 1 1 d . . . . .
H37A H 0.299404 0.691163 0.475688 0.054 Uiso 1 1 calc R U . . .
H37B H 0.407297 0.763669 0.451713 0.054 Uiso 1 1 calc R U . . .
H37C H 0.440526 0.658932 0.493951 0.054 Uiso 1 1 calc R U . . .
C35 C 0.6027(2) 0.5373(2) 0.36012(10) 0.0372(5) Uani 1 1 d . . . . .
H35A H 0.586285 0.503433 0.396270 0.056 Uiso 1 1 calc R U . . .
H35B H 0.612158 0.620471 0.364448 0.056 Uiso 1 1 calc R U . . .
H35C H 0.678720 0.504598 0.348172 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5310(2) 0.1960(3) 0.04907(10) 0.0395(6) Uani 1 1 d . . . . .
H14 H 0.536237 0.233013 0.013857 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5492(2) -0.0638(2) 0.41404(10) 0.0410(6) Uani 1 1 d . . . . .
H18A H 0.458970 -0.061563 0.412154 0.062 Uiso 1 1 calc R U . . .
H18B H 0.584037 -0.063650 0.453645 0.062 Uiso 1 1 calc R U . . .
H18C H 0.574886 -0.133599 0.395538 0.062 Uiso 1 1 calc R U . . .
C36 C 0.5295(3) 0.5369(2) 0.26046(10) 0.0458(6) Uani 1 1 d . . . . .
H36A H 0.588176 0.479739 0.249224 0.069 Uiso 1 1 calc R U . . .
H36B H 0.566050 0.613498 0.259194 0.069 Uiso 1 1 calc R U . . .
H36C H 0.453829 0.533785 0.234481 0.069 Uiso 1 1 calc R U . . .
C17 C 0.8884(3) 0.2775(3) 0.38957(12) 0.0546(8) Uani 1 1 d . . . . .
H17A H 0.961235 0.278663 0.368618 0.082 Uiso 1 1 calc R U . . .
H17B H 0.914075 0.265853 0.429814 0.082 Uiso 1 1 calc R U . . .
H17C H 0.844527 0.350703 0.384307 0.082 Uiso 1 1 calc R U . . .
C31 C 0.1832(17) 0.0793(14) 0.4753(10) 0.0257(17) Uani 0.491(19) 1 d . . P A 2
H31 H 0.176179 0.099717 0.513480 0.031 Uiso 0.491(19) 1 calc R U P A 2
N6 N 0.2028(13) 0.0131(13) 0.3616(7) 0.032(3) Uani 0.491(19) 1 d . . P A 2
C34 C 0.24223(19) 0.11883(19) 0.37611(10) 0.0313(3) Uani 1 1 d . . . . .
C30 C 0.23091(19) 0.15054(19) 0.43314(10) 0.0313(3) Uani 1 1 d . . . . .
C32A C 0.1587(2) -0.0594(2) 0.39401(11) 0.0357(4) Uani 1 1 d . U . . .
H32B H 0.130696 -0.133744 0.382594 0.043 Uiso 0.509(19) 1 calc R U P A 1
H32C H 0.133495 -0.133280 0.380602 0.043 Uiso 0.491(19) 1 calc R U P A 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
N5 C28 1.382(3) . ?
N5 C38 1.468(3) . ?
N5 C37 1.457(3) . ?
N4 C20 1.392(3) . ?
N4 C35 1.455(3) . ?
N4 C36 1.459(3) . ?
N2 C9 1.393(3) . ?
N2 C19 1.463(3) . ?
N2 C18 1.448(3) . ?
N1 C1 1.401(3) . ?
N1 C16 1.457(3) . ?
N1 C17 1.459(3) . ?
N3 C15 1.345(3) . ?
N3 C14 1.362(3) . ?
C5 C6 1.416(3) . ?
C5 C10 1.410(3) . ?
C5 C4 1.413(3) . ?
N6A C32 1.323(15) . ?
N6A C30 1.282(17) . ?
C6 C7 1.371(3) . ?
C6 C11 1.469(3) . ?
C10 C9 1.450(3) . ?
C10 C1 1.446(3) . ?
C9 C8 1.398(3) . ?
C29 C24 1.405(3) . ?
C29 C28 1.448(3) . ?
C29 C20 1.449(3) . ?
C4 C15 1.467(3) . ?
C4 C3 1.370(3) . ?
C24 C25 1.423(3) . ?
C24 C23 1.416(3) . ?
C31A H31A 0.9500 . ?
C31A C34 1.392(17) . ?
C31A C32A 1.481(17) . ?
C15 C11 1.417(3) . ?
C28 C27 1.403(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(3) . ?
C25 C26 1.373(3) . ?
C25 C30 1.459(3) . ?
C20 C21 1.397(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.401(3) . ?
C11 C12 1.373(3) . ?
C23 C22 1.377(3) . ?
C23 C34 1.461(3) . ?
C1 C2 1.397(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C8 H8 0.9500 . ?
C26 H26 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.405(3) . ?
C2 H2 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.405(3) . ?
C22 H22 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32 H32 0.9500 . ?
C32 H32A 0.9500 . ?
C32 C31 1.428(17) . ?
C32 C32A 1.381(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.377(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C14 H14 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.44(2) . ?
N6 C34 1.340(15) . ?
N6 C32A 1.272(15) . ?
C34 C30 1.424(3) . ?
C32A H32B 0.9500 . ?
C32A H32C 0.9500 . ?

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
C28 N5 C38 119.18(18) . . ?
C28 N5 C37 118.48(18) . . ?
C37 N5 C38 112.09(18) . . ?
C20 N4 C35 118.77(18) . . ?
C20 N4 C36 118.9(2) . . ?
C35 N4 C36 112.66(19) . . ?
C9 N2 C19 119.26(19) . . ?
C9 N2 C18 118.68(19) . . ?
C18 N2 C19 112.36(18) . . ?
C1 N1 C16 116.73(18) . . ?
C1 N1 C17 117.3(2) . . ?
C16 N1 C17 111.8(2) . . ?
C15 N3 C14 114.8(2) . . ?
C10 C5 C6 124.89(19) . . ?
C10 C5 C4 124.41(19) . . ?
C4 C5 C6 110.69(18) . . ?
C30 N6A C32 125.2(12) . . ?
C5 C6 C11 106.69(18) . . ?
C7 C6 C5 118.37(18) . . ?
C7 C6 C11 134.94(19) . . ?
C5 C10 C9 115.05(18) . . ?
C5 C10 C1 114.87(18) . . ?
C1 C10 C9 130.08(18) . . ?
N2 C9 C10 121.06(18) . . ?
N2 C9 C8 120.40(19) . . ?
C8 C9 C10 118.54(18) . . ?
C24 C29 C28 115.08(18) . . ?
C24 C29 C20 115.28(18) . . ?
C28 C29 C20 129.63(19) . . ?
C5 C4 C15 106.46(18) . . ?
C3 C4 C5 118.95(19) . . ?
C3 C4 C15 134.6(2) . . ?
C29 C24 C25 124.62(19) . . ?
C29 C24 C23 124.76(19) . . ?
C23 C24 C25 110.58(19) . . ?
C34 C31A H31A 125.9 . . ?
C34 C31A C32A 108.1(14) . . ?
C32A C31A H31A 125.9 . . ?
N3 C15 C4 127.4(2) . . ?
N3 C15 C11 124.2(2) . . ?
C11 C15 C4 108.40(18) . . ?
N5 C28 C29 121.36(18) . . ?
N5 C28 C27 120.53(19) . . ?
C27 C28 C29 118.10(19) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.84(19) . . ?
C8 C7 H7 120.6 . . ?
C24 C25 C30 106.56(19) . . ?
C26 C25 C24 117.9(2) . . ?
C26 C25 C30 135.5(2) . . ?
N4 C20 C29 120.26(19) . . ?
N4 C20 C21 121.29(19) . . ?
C21 C20 C29 118.4(2) . . ?
C28 C27 H27 118.3 . . ?
C26 C27 C28 123.4(2) . . ?
C26 C27 H27 118.3 . . ?
C15 C11 C6 107.72(18) . . ?
C12 C11 C6 132.8(2) . . ?
C12 C11 C15 119.4(2) . . ?
C24 C23 C34 106.59(19) . . ?
C22 C23 C24 117.9(2) . . ?
C22 C23 C34 135.4(2) . . ?
N1 C1 C10 120.69(19) . . ?
C2 C1 N1 120.27(19) . . ?
C2 C1 C10 119.01(19) . . ?
C11 C12 H12 121.6 . . ?
C11 C12 C13 116.9(2) . . ?
C13 C12 H12 121.6 . . ?
C9 C8 C7 123.70(19) . . ?
C9 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C25 C26 C27 119.08(19) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C4 C3 H3 120.7 . . ?
C4 C3 C2 118.6(2) . . ?
C2 C3 H3 120.7 . . ?
C1 C2 C3 123.2(2) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C20 C21 H21 118.4 . . ?
C20 C21 C22 123.2(2) . . ?
C22 C21 H21 118.4 . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6A C32 H32 121.2 . . ?
N6A C32 C32A 117.6(7) . . ?
C31 C32 H32A 116.4 . . ?
C32A C32 H32 121.2 . . ?
C32A C32 H32A 116.4 . . ?
C32A C32 C31 127.1(10) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C14 C13 124.1(2) . . ?
N3 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 C31 H31 126.3 . . ?
C32 C31 C30 107.5(15) . . ?
C30 C31 H31 126.3 . . ?
C32A N6 C34 125.9(12) . . ?
C31A C34 C23 125.5(8) . . ?
C31A C34 C30 126.3(8) . . ?
N6 C34 C23 136.4(7) . . ?
N6 C34 C30 115.4(7) . . ?
C30 C34 C23 108.2(2) . . ?
N6A C30 C25 134.2(7) . . ?
N6A C30 C34 117.7(7) . . ?
C31 C30 C25 126.0(8) . . ?
C34 C30 C25 108.05(19) . . ?
C34 C30 C31 125.9(8) . . ?
C31A C32A H32B 117.5 . . ?
C32 C32A C31A 125.0(8) . . ?
C32 C32A H32B 117.5 . . ?
C32 C32A H32C 120.9 . . ?
N6 C32A C32 118.2(7) . . ?
N6 C32A H32C 120.9 . . ?

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
N5 C28 C27 C26 169.65(19) . . . . ?
N4 C20 C21 C22 171.5(2) . . . . ?
N2 C9 C8 C7 175.56(19) . . . . ?
N1 C1 C2 C3 170.7(2) . . . . ?
N3 C15 C11 C6 -179.11(19) . . . . ?
N3 C15 C11 C12 1.4(3) . . . . ?
C5 C6 C7 C8 2.5(3) . . . . ?
C5 C6 C11 C15 -1.9(2) . . . . ?
C5 C6 C11 C12 177.4(2) . . . . ?
C5 C10 C9 N2 -171.53(18) . . . . ?
C5 C10 C9 C8 8.8(3) . . . . ?
C5 C10 C1 N1 -166.90(18) . . . . ?
C5 C10 C1 C2 11.3(3) . . . . ?
C5 C4 C15 N3 -179.9(2) . . . . ?
C5 C4 C15 C11 -0.5(2) . . . . ?
C5 C4 C3 C2 5.2(3) . . . . ?
N6A C32 C32A C31A 0.8(5) . . . . ?
C6 C5 C10 C9 -8.0(3) . . . . ?
C6 C5 C10 C1 172.27(18) . . . . ?
C6 C5 C4 C15 -0.8(2) . . . . ?
C6 C5 C4 C3 179.50(18) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C6 C11 C12 C13 179.4(2) . . . . ?
C10 C5 C6 C7 2.4(3) . . . . ?
C10 C5 C6 C11 -178.34(18) . . . . ?
C10 C5 C4 C15 179.25(18) . . . . ?
C10 C5 C4 C3 -0.5(3) . . . . ?
C10 C9 C8 C7 -4.8(3) . . . . ?
C10 C1 C2 C3 -7.4(3) . . . . ?
C9 C10 C1 N1 13.4(3) . . . . ?
C9 C10 C1 C2 -168.4(2) . . . . ?
C29 C24 C25 C26 0.1(3) . . . . ?
C29 C24 C25 C30 -177.76(18) . . . . ?
C29 C24 C23 C22 0.4(3) . . . . ?
C29 C24 C23 C34 178.19(18) . . . . ?
C29 C28 C27 C26 -9.0(3) . . . . ?
C29 C20 C21 C22 -7.4(3) . . . . ?
C4 C5 C6 C7 -177.62(18) . . . . ?
C4 C5 C6 C11 1.7(2) . . . . ?
C4 C5 C10 C9 171.99(18) . . . . ?
C4 C5 C10 C1 -7.7(3) . . . . ?
C4 C15 C11 C6 1.5(2) . . . . ?
C4 C15 C11 C12 -177.98(18) . . . . ?
C4 C3 C2 C1 -1.2(3) . . . . ?
C24 C29 C28 N5 -163.38(18) . . . . ?
C24 C29 C28 C27 15.2(3) . . . . ?
C24 C29 C20 N4 -166.54(19) . . . . ?
C24 C29 C20 C21 12.3(3) . . . . ?
C24 C25 C26 C27 7.2(3) . . . . ?
C24 C25 C30 N6A 179.7(10) . . . . ?
C24 C25 C30 C31 179.6(9) . . . . ?
C24 C25 C30 C34 -0.3(2) . . . . ?
C24 C23 C22 C21 5.5(3) . . . . ?
C24 C23 C34 C31A -179.7(9) . . . . ?
C24 C23 C34 N6 179.1(10) . . . . ?
C24 C23 C34 C30 -0.8(2) . . . . ?
C31A C34 C30 N6A -0.4(5) . . . . ?
C31A C34 C30 C25 179.6(9) . . . . ?
C15 N3 C14 C13 -0.5(3) . . . . ?
C15 C4 C3 C2 -174.5(2) . . . . ?
C15 C11 C12 C13 -1.3(3) . . . . ?
C28 C29 C24 C25 -11.4(3) . . . . ?
C28 C29 C24 C23 171.37(19) . . . . ?
C28 C29 C20 N4 12.7(3) . . . . ?
C28 C29 C20 C21 -168.5(2) . . . . ?
C28 C27 C26 C25 -2.8(3) . . . . ?
C7 C6 C11 C15 177.2(2) . . . . ?
C7 C6 C11 C12 -3.5(4) . . . . ?
C25 C24 C23 C22 -177.16(19) . . . . ?
C25 C24 C23 C34 0.6(2) . . . . ?
C20 C29 C24 C25 167.88(19) . . . . ?
C20 C29 C24 C23 -9.3(3) . . . . ?
C20 C29 C28 N5 17.4(3) . . . . ?
C20 C29 C28 C27 -164.0(2) . . . . ?
C20 C21 C22 C23 -2.0(3) . . . . ?
C11 C6 C7 C8 -176.6(2) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C23 C24 C25 C26 177.68(18) . . . . ?
C23 C24 C25 C30 -0.2(2) . . . . ?
C23 C34 C30 N6A -179.3(8) . . . . ?
C23 C34 C30 C25 0.7(2) . . . . ?
C23 C34 C30 C31 -179.2(9) . . . . ?
C1 C10 C9 N2 8.1(3) . . . . ?
C1 C10 C9 C8 -171.5(2) . . . . ?
C12 C13 C14 N3 0.5(4) . . . . ?
C26 C25 C30 N6A 2.4(11) . . . . ?
C26 C25 C30 C31 2.3(10) . . . . ?
C26 C25 C30 C34 -177.7(2) . . . . ?
C3 C4 C15 N3 -0.2(4) . . . . ?
C3 C4 C15 C11 179.2(2) . . . . ?
C22 C23 C34 C31A -2.5(9) . . . . ?
C22 C23 C34 N6 -3.7(11) . . . . ?
C22 C23 C34 C30 176.4(2) . . . . ?
C38 N5 C28 C29 42.3(3) . . . . ?
C38 N5 C28 C27 -136.3(2) . . . . ?
C32 N6A C30 C25 179.4(7) . . . . ?
C32 N6A C30 C34 -0.6(18) . . . . ?
C32 C31 C30 C25 179.5(5) . . . . ?
C32 C31 C30 C34 -0.6(16) . . . . ?
C19 N2 C9 C10 52.1(3) . . . . ?
C19 N2 C9 C8 -128.2(2) . . . . ?
C16 N1 C1 C10 55.7(3) . . . . ?
C16 N1 C1 C2 -122.5(2) . . . . ?
C37 N5 C28 C29 -175.22(19) . . . . ?
C37 N5 C28 C27 6.2(3) . . . . ?
C35 N4 C20 C29 51.5(3) . . . . ?
C35 N4 C20 C21 -127.3(2) . . . . ?
C14 N3 C15 C4 178.8(2) . . . . ?
C14 N3 C15 C11 -0.5(3) . . . . ?
C18 N2 C9 C10 -164.4(2) . . . . ?
C18 N2 C9 C8 15.2(3) . . . . ?
C36 N4 C20 C29 -164.9(2) . . . . ?
C36 N4 C20 C21 16.2(3) . . . . ?
C17 N1 C1 C10 -167.6(2) . . . . ?
C17 N1 C1 C2 14.2(3) . . . . ?
C31 C32 C32A N6 -0.5(6) . . . . ?
N6 C34 C30 C25 -179.2(8) . . . . ?
N6 C34 C30 C31 0.8(6) . . . . ?
C34 C31A C32A C32 -1.5(14) . . . . ?
C34 C23 C22 C21 -171.5(2) . . . . ?
C34 N6 C32A C32 0.7(17) . . . . ?
C30 N6A C32 C32A 0.4(18) . . . . ?
C30 C25 C26 C27 -175.6(2) . . . . ?
C32A C31A C34 C23 -180.0(5) . . . . ?
C32A C31A C34 C30 1.3(14) . . . . ?
C32A C32 C31 C30 0.4(16) . . . . ?
C32A N6 C34 C23 179.2(7) . . . . ?
C32A N6 C34 C30 -0.9(17) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.214
_oxdiff_exptl_absorpt_empirical_full_min 0.894
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_Structure-3b-HBF4
_database_code_depnum_ccdc_archive 'CCDC 2243963'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;Center for collective use of scientific equipment of the North Caucasus Federal University
Russia
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B F4, 1(C28 H31 N2)'
_chemical_formula_sum            'C28 H31 B F4 N2'
_chemical_formula_weight         482.36
_chemical_melting_point          '269-271 deg.C'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   7.79528(12)
_cell_length_b                   15.4280(3)
_cell_length_c                   21.7637(6)
_cell_angle_alpha                78.2030(19)
_cell_angle_beta                 89.1878(17)
_cell_angle_gamma                76.9905(14)
_cell_volume                     2494.98(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23764
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.1590
_cell_measurement_theta_min      4.6010
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -9 0 0.1805
0 -10 -1 0.1478
-1 -9 3 0.1401
0 9 -3 0.1803
-3 0 -10 0.1315
0 -2 -14 0.0462
2 8 10 0.1241
-5 0 0 0.1900
2 9 -2 0.1456
-2 -1 -13 0.0842
-1 -3 -14 0.0741
0 -5 -13 0.0812
-4 1 6 0.1773
-1 -1 13 0.0114
-5 -5 -5 0.1569
0 0 -14 0.0248
3 9 3 0.1013
5 -2 1 0.2020

_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17038
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.255
_diffrn_reflns_theta_min         3.990
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00   4.00   1.00    3.12    --  -42.10 118.00 -46.00   92
  2  ω   -119.00 -50.00   1.00    3.12    --  -42.10-159.00  73.00   69
  3  ω   -114.00 -20.00   1.00    3.12    --  -42.10 159.00 106.00   94
  4  ω     18.00  94.00   1.00    3.12    --   42.10-118.00-132.00   76
  5  ω     72.00 118.00   1.00    3.12    --   42.10 159.00 106.00   46
  6  ω     42.00 120.00   1.00    3.12    --   42.10-159.00  73.00   78
  7  ω     42.00 140.00   1.00   12.46    --  112.00-159.00  73.00   98
  8  ω     98.00 178.00   1.00   12.46    --  112.00 118.00 -46.00   80
  9  ω     71.00 164.00   1.00   12.46    --  112.00 159.00 106.00   93
 10  ω     37.00 114.00   1.00   12.46    --  112.00-118.00-132.00   77
 11  ω   -116.00 -18.00   1.00    3.12    --  -42.10 -38.00  60.00   98
 12  ω    -67.00  32.00   1.00    3.12    --  -42.10  38.00-120.00   99
 13  ω     18.00 116.00   1.00    3.12    --   42.10  38.00 -30.00   98
 14  ω      1.00  83.00   1.00    3.12    --   42.10 -99.00  90.00   82
 15  ω     36.00 113.00   1.00   12.46    --  112.00-111.00  60.00   77
 16  ω     57.00 150.00   1.00   12.46    --  112.00 178.00  30.00   93
 17  ω     40.00 141.00   1.00   12.46    --  112.00 -61.00   0.00  101
 18  ω     57.00 150.00   1.00   12.46    --  112.00 178.00  60.00   93
 19  ω     84.00 178.00   1.00   12.46    --  112.00  30.00-180.00   94
 20  ω     36.00 113.00   1.00   12.46    --  112.00-111.00-120.00   77
 21  ω     39.00 142.00   1.00   12.46    --  112.00 -65.00 -90.68  103
 22  ω     86.00 178.00   1.00   12.46    --  112.00  45.00 120.00   92
 23  ω    119.00 160.00   1.00   12.46    --  112.00 111.00 -60.00   41
 24  ω     39.00  84.00   1.00   12.46    --  112.00 -95.00   0.00   45
 25  ω     79.00 105.00   1.00   12.46    --  112.00-111.00 120.00   26
 26  ω     62.00 115.00   1.00   12.46    --  112.00 178.00 150.00   53
 27  ω     38.00 113.00   1.00   12.46    --  112.00-111.00 -90.00   75
 28  ω     45.00  70.00   1.00   12.46    --  112.00 -95.00 150.00   25
 29  ω     83.00 109.00   1.00   12.46    --  112.00 -95.00 150.00   26
 30  ω    124.00 150.00   1.00   12.46    --  112.00 111.00 -30.00   26
 31  ω     85.00 113.00   1.00   12.46    --  112.00-111.00  90.00   28
 32  ω    112.00 138.00   1.00   12.46    --  112.00  30.00 120.00   26
 33  ω     87.00 146.00   1.00   12.46    --  112.00  61.00 120.00   59
 34  ω     42.00 137.00   1.00   12.46    --  112.00 -30.00-180.00   95
 35  ω     90.00 120.00   1.00   12.46    --  112.00  77.00  60.00   30
 36  ω    101.00 127.00   1.00   12.46    --  112.00  45.00   0.00   26
 37  ω     75.00 101.00   1.00   12.46    --  112.00 -61.00 150.00   26
 38  ω    116.00 141.00   1.00   12.46    --  112.00 -61.00 150.00   25
 39  ω    101.00 127.00   1.00   12.46    --  112.00 -77.00 -30.00   26
 40  ω     94.00 144.00   1.00   12.46    --  112.00 -77.00  60.00   50
 41  ω    101.00 138.00   1.00   12.46    --  112.00 111.00  30.00   37
 42  ω     67.00  93.00   1.00   12.46    --  112.00 -45.00 150.00   26
 43  ω     91.00 118.00   1.00   12.46    --  112.00 -77.00-150.00   27
 44  ω     72.00 113.00   1.00   12.46    --  112.00-111.00 150.00   41
 45  ω     69.00 108.00   1.00   12.46    --  112.00 178.00-120.00   39
 46  ω    136.00 168.00   1.00   12.46    --  112.00  30.00  90.00   32
 47  ω     46.00  72.00   1.00   12.46    --  112.00-111.00 120.00   26
 48  ω     80.00 141.00   1.00   12.46    --  112.00  77.00 150.00   61
 49  ω     55.00 107.00   1.00   12.46    --  112.00 -45.00 -90.00   52
 50  ω     31.00 100.00   1.00   12.46    --  112.00 -15.00 -90.00   69
 51  ω    112.00 165.00   1.00   12.46    --  112.00 -15.00 -90.00   53
 52  ω     42.00  68.00   1.00   12.46    --  112.00-111.00   0.00   26
 53  ω    117.00 142.00   1.00   12.46    --  112.00 111.00  60.00   25
 54  ω     59.00  88.00   1.00   12.46    --  112.00 178.00 -60.00   29
 55  ω     61.00  97.00   1.00   12.46    --  112.00 178.00   0.00   36
 56  ω     41.00  81.00   1.00   12.46    --  112.00 -45.00-180.00   40
 57  ω     84.00 119.00   1.00   12.46    --  112.00  61.00  30.00   35
 58  ω    128.00 154.00   1.00   12.46    --  112.00  50.00  59.90   26
 59  ω    102.00 128.00   1.00   12.46    --  112.00 -77.00 -60.00   26
 60  ω     81.00 107.00   1.00   12.46    --  112.00 -83.00 179.06   26
 61  ω     94.00 126.00   1.00   12.46    --  112.00  50.00  59.90   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14326
_reflns_number_total             17038
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0012(3)
_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   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         17038
_refine_ls_number_restraints     726
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.051
_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)+(0.1005P)²+0.0444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1428
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5585(9)
 0.4415(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C11)=Sof(C16)=Sof(H16)=Sof(C12)=Sof(H12)=Sof(C15)=Sof(C13)=Sof(H13)=
 Sof(C14)=Sof(H14)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C68)=
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(2)
 Sof(C39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C44)=Sof(H44)=
 Sof(C43)=Sof(H43)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(2)
 Sof(F8A)=Sof(F7A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F6)=Sof(F7)=Sof(F5)=Sof(F8)=FVAR(3)
 Sof(F4A)=Sof(F2A)=Sof(F1A)=Sof(F3A)=1-FVAR(4)
 Sof(F1)=Sof(F3)=Sof(F2)=Sof(F4)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C2(H2), C8(H8), C30(H30), C3(H3), C35(H35), C31(H31), C46(H46),
 C7(H7), C18(H18), C48(H48), C22(H22), C16(H16), C40(H40), C50(H50), C12(H12),
 C20(H20), C49(H49), C21(H21), C42(H42), C44(H44), C13(H13), C43(H43), C14(H14),
  C12A(H12A), C16A(H16A), C14A(H14A), C13A(H13A), C42A(H42A), C43A(H43A),
 C44A(H44A), C40A(H40A)
5.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C26(H26A,H26B,
 H26C), C56(H56A,H56B,H56C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C28(H28A,
 H28B,H28C), C23(H23A,H23B,H23C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C52A(H52D,H52E,H52F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
F1 F 0.7172(17) -0.3276(8) 0.9613(4) 0.0323(16) Uani 0.67(5) 1 d . . P A 1
F3 F 0.4788(11) -0.2791(6) 0.8930(4) 0.0311(14) Uani 0.67(5) 1 d . . P A 1
F6 F -0.0455(19) 0.1382(15) 0.9003(8) 0.034(2) Uani 0.48(5) 1 d . . P B 1
F7 F 0.123(2) 0.2385(8) 0.8455(4) 0.0318(19) Uani 0.48(5) 1 d . . P B 1
F5 F 0.140(2) 0.1948(10) 0.9523(7) 0.039(2) Uani 0.48(5) 1 d . . P B 1
F2 F 0.6228(16) -0.4284(7) 0.9176(7) 0.054(2) Uani 0.67(5) 1 d . . P A 1
F8 F 0.240(2) 0.0940(10) 0.8915(6) 0.048(2) Uani 0.48(5) 1 d . . P B 1
F4 F 0.7586(15) -0.3266(12) 0.8588(4) 0.0404(19) Uani 0.67(5) 1 d . . P A 1
N1 N 0.02884(16) -0.13010(8) 0.89814(6) 0.0173(3) Uani 1 1 d . . . . .
N3 N -0.48423(16) 0.36001(8) 0.89646(7) 0.0190(3) Uani 1 1 d . . . . .
N2 N -0.28489(16) -0.03533(9) 0.88882(7) 0.0216(3) Uani 1 1 d . . . . .
N4 N -0.77887(16) 0.47480(9) 0.89131(7) 0.0213(3) Uani 1 1 d . . . . .
C33 C -0.4991(2) 0.55535(11) 0.75641(7) 0.0218(3) Uani 1 1 d . . . . .
C25 C 0.1409(2) -0.11153(12) 0.94622(8) 0.0247(3) Uani 1 1 d . . . . .
H25A H 0.263834 -0.142100 0.942126 0.037 Uiso 1 1 calc R U . . .
H25B H 0.101750 -0.134359 0.988195 0.037 Uiso 1 1 calc R U . . .
H25C H 0.131040 -0.045853 0.940112 0.037 Uiso 1 1 calc R U . . .
C9 C -0.24156(19) 0.02242(11) 0.83164(8) 0.0194(3) Uani 1 1 d . . . . .
C36 C -0.8359(2) 0.60855(11) 0.80533(8) 0.0239(3) Uani 1 1 d . . . . .
H36 H -0.953687 0.624237 0.818372 0.029 Uiso 1 1 calc R U . . .
C54 C -0.3585(2) 0.35310(11) 0.94853(8) 0.0241(3) Uani 1 1 d . . . . .
H54A H -0.242141 0.318669 0.939763 0.036 Uiso 1 1 calc R U . . .
H54B H -0.399628 0.321822 0.987823 0.036 Uiso 1 1 calc R U . . .
H54C H -0.350371 0.414214 0.952460 0.036 Uiso 1 1 calc R U . . .
C37 C -0.7257(2) 0.52888(10) 0.83401(8) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.05869(19) -0.08184(10) 0.83517(7) 0.0170(3) Uani 1 1 d . . . . .
C29 C -0.4379(2) 0.41387(10) 0.83770(7) 0.0185(3) Uani 1 1 d . . . . .
C53 C -0.5030(2) 0.26841(11) 0.89044(9) 0.0263(3) Uani 1 1 d . . . . .
H53A H -0.387694 0.231664 0.882922 0.039 Uiso 1 1 calc R U . . .
H53B H -0.584502 0.274358 0.855166 0.039 Uiso 1 1 calc R U . . .
H53C H -0.549163 0.238760 0.929273 0.039 Uiso 1 1 calc R U . . .
C2 C 0.2113(2) -0.10994(10) 0.80617(8) 0.0202(3) Uani 1 1 d . . . . .
H2 H 0.294844 -0.163210 0.825575 0.024 Uiso 1 1 calc R U . . .
C8 C -0.3622(2) 0.09819(12) 0.80275(9) 0.0247(3) Uani 1 1 d . . . . .
H8 H -0.479742 0.109811 0.816564 0.030 Uiso 1 1 calc R U . . .
C5 C -0.0270(2) 0.05429(11) 0.75036(7) 0.0210(3) Uani 1 1 d . . . . .
C30 C -0.2824(2) 0.38342(11) 0.81088(8) 0.0231(3) Uani 1 1 d . . . . .
H30 H -0.206411 0.327159 0.829761 0.028 Uiso 1 1 calc R U . . .
C10 C -0.07079(19) -0.00240(10) 0.80693(7) 0.0174(3) Uani 1 1 d . . . . .
C3 C 0.2445(2) -0.05995(11) 0.74767(8) 0.0241(3) Uani 1 1 d . . . . .
H3 H 0.346891 -0.082422 0.726404 0.029 Uiso 1 1 calc R U . . .
C38 C -0.5551(2) 0.49833(10) 0.81051(7) 0.0188(3) Uani 1 1 d . . . . .
C26 C 0.0439(2) -0.22905(11) 0.90409(9) 0.0250(3) Uani 1 1 d . . . . .
H26A H 0.166136 -0.258706 0.897955 0.038 Uiso 1 1 calc R U . . .
H26B H -0.033161 -0.238917 0.872247 0.038 Uiso 1 1 calc R U . . .
H26C H 0.008634 -0.254900 0.946013 0.038 Uiso 1 1 calc R U . . .
C56 C -0.8101(2) 0.52683(11) 0.94238(8) 0.0261(3) Uani 1 1 d . . . . .
H56A H -0.709351 0.553647 0.946666 0.039 Uiso 1 1 calc R U . . .
H56B H -0.824346 0.485881 0.981975 0.039 Uiso 1 1 calc R U . . .
H56C H -0.917081 0.575270 0.932183 0.039 Uiso 1 1 calc R U . . .
C47 C -0.3469(3) 0.82333(13) 0.67556(10) 0.0323(4) Uani 1 1 d . . . . .
C6 C -0.1460(2) 0.14106(11) 0.72774(8) 0.0249(3) Uani 1 1 d . . . . .
B1 B 0.6435(2) -0.34266(13) 0.90768(9) 0.0220(4) Uani 1 1 d . . . . .
C34 C -0.6077(2) 0.64493(11) 0.73365(8) 0.0244(3) Uani 1 1 d . . . . .
C27 C -0.3378(2) 0.01456(12) 0.93986(9) 0.0289(4) Uani 1 1 d . . . . .
H27A H -0.253338 0.051584 0.944025 0.043 Uiso 1 1 calc R U . . .
H27B H -0.339653 -0.028961 0.979438 0.043 Uiso 1 1 calc R U . . .
H27C H -0.455523 0.054098 0.929923 0.043 Uiso 1 1 calc R U . . .
C35 C -0.7739(2) 0.66715(11) 0.75641(8) 0.0267(3) Uani 1 1 d . . . . .
H35 H -0.849280 0.724039 0.738435 0.032 Uiso 1 1 calc R U . . .
C31 C -0.2356(2) 0.43554(12) 0.75550(9) 0.0285(4) Uani 1 1 d . . . . .
H31 H -0.130342 0.412221 0.735970 0.034 Uiso 1 1 calc R U . . .
C55 C -0.9331(2) 0.43730(13) 0.88102(11) 0.0354(4) Uani 1 1 d . . . . .
H55A H -1.037132 0.487241 0.869291 0.053 Uiso 1 1 calc R U . . .
H55B H -0.954803 0.396594 0.919736 0.053 Uiso 1 1 calc R U . . .
H55C H -0.909238 0.403302 0.847226 0.053 Uiso 1 1 calc R U . . .
C17 C -0.0944(3) 0.21818(12) 0.68431(8) 0.0284(4) Uani 1 1 d . . . . .
C45 C -0.5460(3) 0.72068(11) 0.69222(8) 0.0272(4) Uani 1 1 d . . . . .
C4 C 0.1322(2) 0.02112(11) 0.72008(8) 0.0252(3) Uani 1 1 d . . . . .
C39 C -0.2655(6) 0.5641(3) 0.6693(2) 0.0221(9) Uani 0.733(6) 1 d . . P C 1
C46 C -0.3978(2) 0.74697(12) 0.70987(9) 0.0288(4) Uani 1 1 d . . . . .
H46 H -0.329653 0.712134 0.746096 0.035 Uiso 1 1 calc R U . . .
C7 C -0.3105(2) 0.15864(12) 0.75246(8) 0.0277(3) Uani 1 1 d . . . . .
H7 H -0.392054 0.213667 0.734861 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1922(7) 0.0657(4) 0.6589(3) 0.0193(9) Uani 0.710(6) 1 d . . P D 1
C28 C -0.4146(2) -0.08763(13) 0.87737(12) 0.0370(5) Uani 1 1 d . . . . .
H28A H -0.529067 -0.045874 0.864967 0.055 Uiso 1 1 calc R U . . .
H28B H -0.426361 -0.131421 0.915850 0.055 Uiso 1 1 calc R U . . .
H28C H -0.374390 -0.120196 0.843717 0.055 Uiso 1 1 calc R U . . .
C18 C 0.0576(3) 0.24518(12) 0.69777(9) 0.0298(4) Uani 1 1 d . . . . .
H18 H 0.132496 0.210379 0.732375 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1022(3) 0.32234(13) 0.66146(10) 0.0349(4) Uani 1 1 d . . . . .
C32 C -0.3373(2) 0.51963(12) 0.72837(8) 0.0275(4) Uani 1 1 d . . . . .
C48 C -0.4475(3) 0.87344(13) 0.62201(9) 0.0356(4) Uani 1 1 d . . . . .
H48 H -0.413303 0.925009 0.597765 0.043 Uiso 1 1 calc R U . . .
C22 C -0.2048(3) 0.27059(13) 0.63357(9) 0.0363(4) Uani 1 1 d . . . . .
H22 H -0.310180 0.254060 0.624146 0.044 Uiso 1 1 calc R U . . .
B2 B 0.1148(2) 0.16589(13) 0.89473(10) 0.0238(4) Uani 1 1 d . . . . .
C16 C 0.0833(6) 0.0826(3) 0.6053(2) 0.0243(8) Uani 0.710(6) 1 d . . P D 1
H16 H -0.029517 0.068743 0.609554 0.029 Uiso 0.710(6) 1 calc R U P D 1
C40 C -0.3660(6) 0.5826(2) 0.61364(18) 0.0256(7) Uani 0.733(6) 1 d . . P C 1
H40 H -0.480524 0.570627 0.615068 0.031 Uiso 0.733(6) 1 calc R U P C 1
C50 C -0.6463(3) 0.77318(13) 0.63924(9) 0.0340(4) Uani 1 1 d . . . . .
H50 H -0.749663 0.757161 0.627138 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3584(6) 0.0858(3) 0.65135(19) 0.0246(8) Uani 0.710(6) 1 d . . P D 1
H12 H 0.435710 0.074660 0.686859 0.030 Uiso 0.710(6) 1 calc R U P D 1
C41 C -0.3027(7) 0.6181(2) 0.55610(17) 0.0313(8) Uani 0.733(6) 1 d . . P C 1
C20 C -0.0092(3) 0.37272(13) 0.61068(9) 0.0391(5) Uani 1 1 d . . . . .
H20 H 0.019260 0.425192 0.585407 0.047 Uiso 1 1 calc R U . . .
C49 C -0.5951(3) 0.84914(13) 0.60399(9) 0.0393(5) Uani 1 1 d . . . . .
H49 H -0.662447 0.883932 0.567589 0.047 Uiso 1 1 calc R U . . .
C21 C -0.1598(3) 0.34705(14) 0.59693(9) 0.0424(5) Uani 1 1 d . . . . .
H21 H -0.233980 0.381779 0.562108 0.051 Uiso 1 1 calc R U . . .
C42 C -0.1355(6) 0.6357(2) 0.5542(2) 0.0339(8) Uani 0.733(6) 1 d . . P C 1
H42 H -0.090598 0.660111 0.515261 0.041 Uiso 0.733(6) 1 calc R U P C 1
C15 C 0.1351(8) 0.1193(2) 0.54579(19) 0.0313(9) Uani 0.710(6) 1 d . . P D 1
C44 C -0.0970(5) 0.5816(2) 0.66644(17) 0.0266(6) Uani 0.733(6) 1 d . . P C 1
H44 H -0.025863 0.568764 0.703723 0.032 Uiso 0.733(6) 1 calc R U P C 1
C13 C 0.4111(6) 0.1221(2) 0.59217(19) 0.0316(8) Uani 0.710(6) 1 d . . P D 1
H13 H 0.524424 0.135388 0.587558 0.038 Uiso 0.710(6) 1 calc R U P D 1
C23 C 0.2622(3) 0.35229(18) 0.67841(14) 0.0532(6) Uani 1 1 d . . . . .
H23A H 0.278655 0.339312 0.724204 0.080 Uiso 1 1 calc R U . . .
H23B H 0.246532 0.417758 0.662048 0.080 Uiso 1 1 calc R U . . .
H23C H 0.365957 0.319399 0.660053 0.080 Uiso 1 1 calc R U . . .
C51 C -0.1916(3) 0.85357(17) 0.69596(13) 0.0483(6) Uani 1 1 d . . . . .
H51A H -0.159812 0.824528 0.739962 0.072 Uiso 1 1 calc R U . . .
H51B H -0.221313 0.919772 0.691617 0.072 Uiso 1 1 calc R U . . .
H51C H -0.091745 0.836233 0.669679 0.072 Uiso 1 1 calc R U . . .
C43 C -0.0332(5) 0.61745(19) 0.60953(18) 0.0323(7) Uani 0.733(6) 1 d . . P C 1
H43 H 0.080946 0.629780 0.608058 0.039 Uiso 0.733(6) 1 calc R U P C 1
C14 C 0.2991(8) 0.1391(2) 0.5396(2) 0.0356(9) Uani 0.710(6) 1 d . . P D 1
H14 H 0.335859 0.164384 0.499373 0.043 Uiso 0.710(6) 1 calc R U P D 1
C52 C -0.4114(5) 0.6354(2) 0.49716(14) 0.0469(9) Uani 0.733(6) 1 d . . P C 1
H52A H -0.423845 0.577409 0.488181 0.070 Uiso 0.733(6) 1 calc R U P C 1
H52B H -0.353699 0.667482 0.462273 0.070 Uiso 0.733(6) 1 calc R U P C 1
H52C H -0.528177 0.672806 0.502304 0.070 Uiso 0.733(6) 1 calc R U P C 1
C24 C 0.0139(6) 0.1376(2) 0.48940(14) 0.0511(10) Uani 0.710(6) 1 d . . P D 1
H24A H -0.007512 0.080075 0.482444 0.077 Uiso 0.710(6) 1 calc R U P D 1
H24B H 0.068129 0.167024 0.452411 0.077 Uiso 0.710(6) 1 calc R U P D 1
H24C H -0.098160 0.177623 0.496496 0.077 Uiso 0.710(6) 1 calc R U P D 1
C12A C 0.0195(14) 0.0735(6) 0.6022(5) 0.0222(18) Uani 0.290(6) 1 d . . P D 2
H12A H -0.090647 0.058093 0.611452 0.027 Uiso 0.290(6) 1 calc R U P D 2
C11A C 0.1416(17) 0.0619(9) 0.6490(6) 0.019(2) Uani 0.290(6) 1 d . . P D 2
C16A C 0.3045(15) 0.0793(6) 0.6368(5) 0.0264(19) Uani 0.290(6) 1 d . . P D 2
H16A H 0.389795 0.068274 0.669913 0.032 Uiso 0.290(6) 1 calc R U P D 2
C15A C 0.3448(15) 0.1142(6) 0.5734(6) 0.0319(19) Uani 0.290(6) 1 d . . P D 2
C14A C 0.217(2) 0.1280(7) 0.5281(6) 0.042(2) Uani 0.290(6) 1 d . . P D 2
H14A H 0.241828 0.152491 0.486028 0.050 Uiso 0.290(6) 1 calc R U P D 2
C13A C 0.0580(17) 0.1088(7) 0.5395(4) 0.035(2) Uani 0.290(6) 1 d . . P D 2
H13A H -0.026479 0.118774 0.506309 0.042 Uiso 0.290(6) 1 calc R U P D 2
C24A C 0.5302(14) 0.1299(7) 0.5615(5) 0.058(3) Uani 0.290(6) 1 d . . P D 2
H24D H 0.588252 0.128193 0.601520 0.087 Uiso 0.290(6) 1 calc R U P D 2
H24E H 0.522718 0.189365 0.533769 0.087 Uiso 0.290(6) 1 calc R U P D 2
H24F H 0.598389 0.082155 0.541613 0.087 Uiso 0.290(6) 1 calc R U P D 2
C42A C -0.226(2) 0.6288(7) 0.5381(6) 0.043(2) Uani 0.267(6) 1 d . . P C 2
H42A H -0.193103 0.652099 0.496807 0.051 Uiso 0.267(6) 1 calc R U P C 2
C43A C -0.391(2) 0.6121(7) 0.5461(5) 0.042(2) Uani 0.267(6) 1 d . . P C 2
H43A H -0.471014 0.623850 0.511344 0.050 Uiso 0.267(6) 1 calc R U P C 2
C44A C -0.4392(17) 0.5761(7) 0.6089(5) 0.030(2) Uani 0.267(6) 1 d . . P C 2
H44A H -0.550792 0.561453 0.616057 0.036 Uiso 0.267(6) 1 calc R U P C 2
C68 C -0.3222(16) 0.5634(8) 0.6577(6) 0.023(2) Uani 0.267(6) 1 d . . P C 2
C40A C -0.1567(15) 0.5783(6) 0.6474(5) 0.0286(19) Uani 0.267(6) 1 d . . P C 2
H40A H -0.073979 0.565072 0.681584 0.034 Uiso 0.267(6) 1 calc R U P C 2
C41A C -0.1079(18) 0.6140(7) 0.5852(7) 0.035(2) Uani 0.267(6) 1 d . . P C 2
C52A C 0.0829(16) 0.6259(8) 0.5766(5) 0.062(3) Uani 0.267(6) 1 d . . P C 2
H52D H 0.140699 0.589925 0.546706 0.093 Uiso 0.267(6) 1 calc R U P C 2
H52E H 0.147707 0.605178 0.617101 0.093 Uiso 0.267(6) 1 calc R U P C 2
H52F H 0.081354 0.690232 0.560438 0.093 Uiso 0.267(6) 1 calc R U P C 2
F8A F 0.2392(16) 0.0940(9) 0.8751(13) 0.058(3) Uani 0.52(5) 1 d . . P B 2
F7A F 0.104(2) 0.2426(8) 0.8493(6) 0.045(3) Uani 0.52(5) 1 d . . P B 2
F5A F 0.170(3) 0.1737(17) 0.9508(7) 0.054(3) Uani 0.52(5) 1 d . . P B 2
F6A F -0.0530(18) 0.1519(14) 0.8937(8) 0.041(3) Uani 0.52(5) 1 d . . P B 2
F4A F 0.761(3) -0.346(3) 0.8617(11) 0.044(4) Uani 0.33(5) 1 d . . P A 2
F2A F 0.6086(19) -0.4329(12) 0.9246(10) 0.032(3) Uani 0.33(5) 1 d . . P A 2
F1A F 0.705(4) -0.3215(17) 0.9619(10) 0.037(4) Uani 0.33(5) 1 d . . P A 2
F3A F 0.498(3) -0.2901(14) 0.8854(12) 0.056(5) Uani 0.33(5) 1 d . . P A 2
H1 H -0.109(4) -0.096(2) 0.9029(17) 0.067(10) Uiso 1 1 d . . . . .
H3A H -0.625(4) 0.408(2) 0.8997(16) 0.065(10) 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
F1 B1 1.391(10) . ?
F3 B1 1.424(9) . ?
F6 B2 1.405(14) . ?
F7 B2 1.395(11) . ?
F5 B2 1.443(11) . ?
F2 B1 1.342(11) . ?
F8 B2 1.314(15) . ?
F4 B1 1.401(10) . ?
N1 C25 1.484(2) . ?
N1 C1 1.4622(19) . ?
N1 C26 1.4832(19) . ?
N1 H1 1.10(3) . ?
N3 C54 1.480(2) . ?
N3 C29 1.464(2) . ?
N3 C53 1.4850(19) . ?
N3 H3A 1.19(3) . ?
N2 C9 1.458(2) . ?
N2 C27 1.480(2) . ?
N2 C28 1.481(2) . ?
N2 H1 1.47(3) . ?
N4 C37 1.462(2) . ?
N4 C56 1.486(2) . ?
N4 C55 1.485(2) . ?
N4 H3A 1.38(3) . ?
C33 C38 1.444(2) . ?
C33 C34 1.441(2) . ?
C33 C32 1.438(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C9 C8 1.366(2) . ?
C9 C10 1.429(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.365(2) . ?
C36 C35 1.405(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C37 C38 1.432(2) . ?
C1 C2 1.364(2) . ?
C1 C10 1.432(2) . ?
C29 C30 1.366(2) . ?
C29 C38 1.431(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.401(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.404(3) . ?
C5 C10 1.442(2) . ?
C5 C6 1.442(2) . ?
C5 C4 1.437(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C47 C46 1.395(3) . ?
C47 C48 1.399(3) . ?
C47 C51 1.495(3) . ?
C6 C17 1.489(3) . ?
C6 C7 1.375(3) . ?
B1 F4A 1.35(2) . ?
B1 F2A 1.452(18) . ?
B1 F1A 1.40(2) . ?
B1 F3A 1.27(2) . ?
C34 C35 1.376(3) . ?
C34 C45 1.490(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 H35 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.378(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C17 C18 1.394(3) . ?
C17 C22 1.401(3) . ?
C45 C46 1.391(3) . ?
C45 C50 1.398(3) . ?
C4 C11 1.489(6) . ?
C4 C11A 1.553(14) . ?
C39 C32 1.492(5) . ?
C39 C40 1.397(5) . ?
C39 C44 1.397(5) . ?
C46 H46 0.9500 . ?
C7 H7 0.9500 . ?
C11 C16 1.397(5) . ?
C11 C12 1.398(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.399(3) . ?
C19 C20 1.397(3) . ?
C19 C23 1.499(4) . ?
C32 C68 1.563(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(3) . ?
B2 F8A 1.432(15) . ?
B2 F7A 1.366(11) . ?
B2 F5A 1.336(15) . ?
B2 F6A 1.374(13) . ?
C16 H16 0.9500 . ?
C16 C15 1.397(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.398(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(5) . ?
C41 C42 1.388(6) . ?
C41 C52 1.491(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(4) . ?
C49 H49 0.9500 . ?
C21 H21 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.398(5) . ?
C15 C14 1.379(7) . ?
C15 C24 1.500(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.383(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C43 H43 0.9500 . ?
C14 H14 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12A H12A 0.9500 . ?
C12A C11A 1.362(12) . ?
C12A C13A 1.416(13) . ?
C11A C16A 1.367(13) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.433(15) . ?
C15A C14A 1.362(17) . ?
C15A C24A 1.528(14) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.348(15) . ?
C13A H13A 0.9500 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.371(19) . ?
C42A C41A 1.334(19) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.445(13) . ?
C44A H44A 0.9500 . ?
C44A C68 1.363(15) . ?
C68 C40A 1.368(14) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.435(15) . ?
C41A C52A 1.543(15) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?

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
C25 N1 H1 109.6(18) . . ?
C1 N1 C25 111.37(12) . . ?
C1 N1 C26 114.57(12) . . ?
C1 N1 H1 99.6(18) . . ?
C26 N1 C25 111.53(13) . . ?
C26 N1 H1 109.5(18) . . ?
C54 N3 C53 110.73(13) . . ?
C54 N3 H3A 114.5(17) . . ?
C29 N3 C54 111.68(12) . . ?
C29 N3 C53 113.09(13) . . ?
C29 N3 H3A 95.8(17) . . ?
C53 N3 H3A 110.3(16) . . ?
C9 N2 C27 112.93(13) . . ?
C9 N2 C28 112.83(15) . . ?
C9 N2 H1 97.6(14) . . ?
C27 N2 C28 111.91(14) . . ?
C27 N2 H1 110.7(14) . . ?
C28 N2 H1 110.1(13) . . ?
C37 N4 C56 111.38(12) . . ?
C37 N4 C55 113.11(15) . . ?
C37 N4 H3A 95.3(14) . . ?
C56 N4 H3A 113.8(15) . . ?
C55 N4 C56 111.07(14) . . ?
C55 N4 H3A 111.4(14) . . ?
C34 C33 C38 118.30(14) . . ?
C32 C33 C38 118.09(14) . . ?
C32 C33 C34 123.62(15) . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C9 N2 120.39(14) . . ?
C8 C9 C10 121.28(15) . . ?
C10 C9 N2 118.33(14) . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.52(15) . . ?
C35 C36 H36 120.2 . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C36 C37 N4 119.82(14) . . ?
C36 C37 C38 121.36(15) . . ?
C38 C37 N4 118.78(14) . . ?
C2 C1 N1 119.95(13) . . ?
C2 C1 C10 121.56(14) . . ?
C10 C1 N1 118.39(13) . . ?
C30 C29 N3 119.37(14) . . ?
C30 C29 C38 121.57(15) . . ?
C38 C29 N3 119.04(13) . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.73(14) . . ?
C3 C2 H2 120.1 . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.27(15) . . ?
C7 C8 H8 120.4 . . ?
C6 C5 C10 117.79(14) . . ?
C4 C5 C10 118.17(14) . . ?
C4 C5 C6 124.04(15) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.64(15) . . ?
C31 C30 H30 120.2 . . ?
C9 C10 C1 123.13(14) . . ?
C9 C10 C5 118.66(14) . . ?
C1 C10 C5 118.20(13) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.75(15) . . ?
C4 C3 H3 119.1 . . ?
C37 C38 C33 118.34(14) . . ?
C29 C38 C33 118.40(14) . . ?
C29 C38 C37 123.26(14) . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C46 C47 C48 118.6(2) . . ?
C46 C47 C51 121.4(2) . . ?
C48 C47 C51 119.97(19) . . ?
C5 C6 C17 123.62(16) . . ?
C7 C6 C5 119.18(16) . . ?
C7 C6 C17 116.78(15) . . ?
F1 B1 F3 108.5(6) . . ?
F1 B1 F4 107.1(7) . . ?
F2 B1 F1 109.9(7) . . ?
F2 B1 F3 111.1(6) . . ?
F2 B1 F4 111.0(7) . . ?
F4 B1 F3 109.2(6) . . ?
F4A B1 F2A 105.9(17) . . ?
F4A B1 F1A 114.0(16) . . ?
F1A B1 F2A 108.1(13) . . ?
F3A B1 F4A 109.3(13) . . ?
F3A B1 F2A 105.8(10) . . ?
F3A B1 F1A 113.1(14) . . ?
C33 C34 C45 124.48(15) . . ?
C35 C34 C33 119.13(16) . . ?
C35 C34 C45 115.98(15) . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C35 H35 118.9 . . ?
C34 C35 C36 122.22(15) . . ?
C34 C35 H35 118.9 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.04(15) . . ?
C32 C31 H31 119.0 . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C18 C17 C6 119.66(16) . . ?
C18 C17 C22 118.74(18) . . ?
C22 C17 C6 121.26(19) . . ?
C46 C45 C34 120.00(16) . . ?
C46 C45 C50 118.69(17) . . ?
C50 C45 C34 120.88(18) . . ?
C5 C4 C11 126.2(2) . . ?
C5 C4 C11A 116.7(5) . . ?
C3 C4 C5 119.88(15) . . ?
C3 C4 C11 113.9(2) . . ?
C3 C4 C11A 120.7(5) . . ?
C40 C39 C32 118.3(3) . . ?
C40 C39 C44 118.5(4) . . ?
C44 C39 C32 123.0(3) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 C47 121.46(18) . . ?
C45 C46 H46 119.3 . . ?
C8 C7 H7 118.8 . . ?
C6 C7 C8 122.34(15) . . ?
C6 C7 H7 118.8 . . ?
C16 C11 C4 118.8(4) . . ?
C16 C11 C12 117.8(4) . . ?
C12 C11 C4 123.2(4) . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.48(18) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C23 120.6(2) . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 C23 120.8(2) . . ?
C33 C32 C39 126.2(2) . . ?
C33 C32 C68 115.1(5) . . ?
C31 C32 C33 119.89(16) . . ?
C31 C32 C39 113.9(2) . . ?
C31 C32 C68 121.7(5) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.92(18) . . ?
C49 C48 H48 119.5 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 119.9(2) . . ?
C21 C22 H22 120.0 . . ?
F6 B2 F5 105.8(8) . . ?
F7 B2 F6 116.4(12) . . ?
F7 B2 F5 106.9(7) . . ?
F8 B2 F6 107.3(11) . . ?
F8 B2 F7 111.2(8) . . ?
F8 B2 F5 108.9(8) . . ?
F7A B2 F8A 107.5(8) . . ?
F7A B2 F6A 102.6(12) . . ?
F5A B2 F8A 108.0(7) . . ?
F5A B2 F7A 113.4(9) . . ?
F5A B2 F6A 114.0(11) . . ?
F6A B2 F8A 111.1(8) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 C11 122.1(4) . . ?
C15 C16 H16 119.0 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H40 119.2 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.3(2) . . ?
C49 C50 H50 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C40 C41 C52 120.5(5) . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 C52 120.4(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.61(19) . . ?
C21 C20 H20 119.7 . . ?
C48 C49 C50 119.99(19) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.69(19) . . ?
C20 C21 H21 119.7 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C16 C15 C24 120.7(5) . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 C24 120.3(4) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.3(4) . . ?
C43 C44 H44 119.9 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C41 C52 H52A 109.5 . . ?
C41 C52 H52B 109.5 . . ?
C41 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11A C12A H12A 120.3 . . ?
C11A C12A C13A 119.5(10) . . ?
C13A C12A H12A 120.3 . . ?
C12A C11A C4 128.6(10) . . ?
C12A C11A C16A 121.6(11) . . ?
C16A C11A C4 109.5(8) . . ?
C11A C16A H16A 120.5 . . ?
C11A C16A C15A 119.1(11) . . ?
C15A C16A H16A 120.5 . . ?
C16A C15A C24A 117.4(12) . . ?
C14A C15A C16A 117.6(9) . . ?
C14A C15A C24A 124.9(11) . . ?
C15A C14A H14A 118.2 . . ?
C13A C14A C15A 123.6(10) . . ?
C13A C14A H14A 118.2 . . ?
C12A C13A H13A 120.7 . . ?
C14A C13A C12A 118.5(10) . . ?
C14A C13A H13A 120.7 . . ?
C15A C24A H24D 109.5 . . ?
C15A C24A H24E 109.5 . . ?
C15A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C43A C42A H42A 118.3 . . ?
C41A C42A H42A 118.3 . . ?
C41A C42A C43A 123.5(11) . . ?
C42A C43A H43A 121.0 . . ?
C42A C43A C44A 118.1(11) . . ?
C44A C43A H43A 121.0 . . ?
C43A C44A H44A 120.5 . . ?
C68 C44A C43A 119.0(12) . . ?
C68 C44A H44A 120.5 . . ?
C44A C68 C32 128.8(9) . . ?
C44A C68 C40A 121.0(11) . . ?
C40A C68 C32 109.7(9) . . ?
C68 C40A H40A 119.9 . . ?
C68 C40A C41A 120.1(12) . . ?
C41A C40A H40A 119.9 . . ?
C42A C41A C40A 118.2(10) . . ?
C42A C41A C52A 124.2(13) . . ?
C40A C41A C52A 117.4(13) . . ?
C41A C52A H52D 109.5 . . ?
C41A C52A H52E 109.5 . . ?
C41A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 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
N1 C1 C2 C3 -175.77(14) . . . . ?
N1 C1 C10 C9 -12.1(2) . . . . ?
N1 C1 C10 C5 168.86(13) . . . . ?
N3 C29 C30 C31 -178.60(15) . . . . ?
N3 C29 C38 C33 173.40(13) . . . . ?
N3 C29 C38 C37 -7.0(2) . . . . ?
N2 C9 C8 C7 172.17(15) . . . . ?
N2 C9 C10 C1 0.9(2) . . . . ?
N2 C9 C10 C5 179.91(13) . . . . ?
N4 C37 C38 C33 -175.81(13) . . . . ?
N4 C37 C38 C29 4.6(2) . . . . ?
C33 C34 C35 C36 6.0(3) . . . . ?
C33 C34 C45 C46 -54.1(2) . . . . ?
C33 C34 C45 C50 133.46(19) . . . . ?
C33 C32 C68 C44A -50.6(13) . . . . ?
C33 C32 C68 C40A 137.7(7) . . . . ?
C25 N1 C1 C2 72.38(17) . . . . ?
C25 N1 C1 C10 -104.16(15) . . . . ?
C9 C8 C7 C6 5.2(3) . . . . ?
C36 C37 C38 C33 1.8(2) . . . . ?
C36 C37 C38 C29 -177.72(15) . . . . ?
C54 N3 C29 C30 63.68(19) . . . . ?
C54 N3 C29 C38 -114.89(15) . . . . ?
C37 C36 C35 C34 3.7(3) . . . . ?
C1 C2 C3 C4 4.6(3) . . . . ?
C29 C30 C31 C32 3.4(3) . . . . ?
C53 N3 C29 C30 -62.02(19) . . . . ?
C53 N3 C29 C38 119.42(15) . . . . ?
C2 C1 C10 C9 171.42(14) . . . . ?
C2 C1 C10 C5 -7.6(2) . . . . ?
C2 C3 C4 C5 -2.5(3) . . . . ?
C2 C3 C4 C11 178.2(3) . . . . ?
C2 C3 C4 C11A -163.3(5) . . . . ?
C8 C9 C10 C1 -179.10(15) . . . . ?
C8 C9 C10 C5 -0.1(2) . . . . ?
C5 C6 C17 C18 -49.7(2) . . . . ?
C5 C6 C17 C22 137.06(18) . . . . ?
C5 C6 C7 C8 5.5(3) . . . . ?
C5 C4 C11 C16 -58.3(5) . . . . ?
C5 C4 C11 C12 126.4(4) . . . . ?
C5 C4 C11A C12A -47.8(14) . . . . ?
C5 C4 C11A C16A 137.7(8) . . . . ?
C30 C29 C38 C33 -5.1(2) . . . . ?
C30 C29 C38 C37 174.43(15) . . . . ?
C30 C31 C32 C33 -1.3(3) . . . . ?
C30 C31 C32 C39 -179.7(2) . . . . ?
C30 C31 C32 C68 -159.7(6) . . . . ?
C10 C9 C8 C7 -7.9(2) . . . . ?
C10 C1 C2 C3 0.7(2) . . . . ?
C10 C5 C6 C17 159.17(16) . . . . ?
C10 C5 C6 C7 -13.1(2) . . . . ?
C10 C5 C4 C3 -4.5(2) . . . . ?
C10 C5 C4 C11 174.6(3) . . . . ?
C10 C5 C4 C11A 157.0(5) . . . . ?
C3 C4 C11 C16 120.9(4) . . . . ?
C3 C4 C11 C12 -54.4(5) . . . . ?
C3 C4 C11A C12A 113.6(12) . . . . ?
C3 C4 C11A C16A -60.9(11) . . . . ?
C38 C33 C34 C35 -11.5(2) . . . . ?
C38 C33 C34 C45 160.84(16) . . . . ?
C38 C33 C32 C31 -3.9(3) . . . . ?
C38 C33 C32 C39 174.2(3) . . . . ?
C38 C33 C32 C68 155.8(6) . . . . ?
C38 C29 C30 C31 -0.1(3) . . . . ?
C26 N1 C1 C2 -55.37(18) . . . . ?
C26 N1 C1 C10 128.09(14) . . . . ?
C56 N4 C37 C36 -60.29(19) . . . . ?
C56 N4 C37 C38 117.40(15) . . . . ?
C47 C48 C49 C50 -0.2(3) . . . . ?
C6 C5 C10 C9 10.4(2) . . . . ?
C6 C5 C10 C1 -170.48(14) . . . . ?
C6 C5 C4 C3 175.30(16) . . . . ?
C6 C5 C4 C11 -5.5(4) . . . . ?
C6 C5 C4 C11A -23.2(6) . . . . ?
C6 C17 C18 C19 -174.05(16) . . . . ?
C6 C17 C22 C21 174.53(18) . . . . ?
C34 C33 C38 C37 7.7(2) . . . . ?
C34 C33 C38 C29 -172.74(15) . . . . ?
C34 C33 C32 C31 175.81(17) . . . . ?
C34 C33 C32 C39 -6.1(3) . . . . ?
C34 C33 C32 C68 -24.5(6) . . . . ?
C34 C45 C46 C47 -173.35(16) . . . . ?
C34 C45 C50 C49 174.16(17) . . . . ?
C27 N2 C9 C8 -57.1(2) . . . . ?
C27 N2 C9 C10 122.91(15) . . . . ?
C35 C36 C37 N4 169.99(14) . . . . ?
C35 C36 C37 C38 -7.6(2) . . . . ?
C35 C34 C45 C46 118.41(19) . . . . ?
C35 C34 C45 C50 -54.0(2) . . . . ?
C31 C32 C68 C44A 108.7(11) . . . . ?
C31 C32 C68 C40A -63.0(10) . . . . ?
C55 N4 C37 C36 65.64(19) . . . . ?
C55 N4 C37 C38 -116.67(16) . . . . ?
C17 C6 C7 C8 -167.30(16) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C17 C18 C19 C23 177.42(19) . . . . ?
C17 C22 C21 C20 -1.1(3) . . . . ?
C45 C34 C35 C36 -166.98(16) . . . . ?
C45 C50 C49 C48 -1.2(3) . . . . ?
C4 C5 C10 C9 -169.71(14) . . . . ?
C4 C5 C10 C1 9.4(2) . . . . ?
C4 C5 C6 C17 -20.7(3) . . . . ?
C4 C5 C6 C7 167.07(17) . . . . ?
C4 C11 C16 C15 -176.2(3) . . . . ?
C4 C11 C12 C13 175.8(4) . . . . ?
C4 C11A C16A C15A 177.7(8) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C39 C40 C41 C52 178.7(4) . . . . ?
C39 C44 C43 C42 -0.7(5) . . . . ?
C46 C47 C48 C49 1.1(3) . . . . ?
C46 C45 C50 C49 1.7(3) . . . . ?
C7 C6 C17 C18 122.68(18) . . . . ?
C7 C6 C17 C22 -50.5(2) . . . . ?
C11 C16 C15 C14 0.3(6) . . . . ?
C11 C16 C15 C24 -179.3(4) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C28 N2 C9 C8 71.03(19) . . . . ?
C28 N2 C9 C10 -108.94(16) . . . . ?
C18 C17 C22 C21 1.3(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C32 C33 C38 C37 -172.59(15) . . . . ?
C32 C33 C38 C29 7.0(2) . . . . ?
C32 C33 C34 C35 168.79(17) . . . . ?
C32 C33 C34 C45 -18.9(3) . . . . ?
C32 C39 C40 C41 -175.5(3) . . . . ?
C32 C39 C44 C43 175.7(3) . . . . ?
C32 C68 C40A C41A 176.9(7) . . . . ?
C48 C47 C46 C45 -0.6(3) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C16 C11 C12 C13 0.4(7) . . . . ?
C16 C15 C14 C13 0.3(5) . . . . ?
C40 C39 C32 C33 -60.4(5) . . . . ?
C40 C39 C32 C31 117.8(4) . . . . ?
C40 C39 C44 C43 0.8(6) . . . . ?
C40 C41 C42 C43 0.2(5) . . . . ?
C50 C45 C46 C47 -0.8(3) . . . . ?
C12 C11 C16 C15 -0.6(7) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C44 C39 C32 C33 124.7(4) . . . . ?
C44 C39 C32 C31 -57.1(5) . . . . ?
C44 C39 C40 C41 -0.4(6) . . . . ?
C23 C19 C20 C21 -177.2(2) . . . . ?
C51 C47 C46 C45 177.62(18) . . . . ?
C51 C47 C48 C49 -177.1(2) . . . . ?
C52 C41 C42 C43 -178.7(3) . . . . ?
C24 C15 C14 C13 179.9(3) . . . . ?
C12A C11A C16A C15A 2.7(17) . . . . ?
C11A C12A C13A C14A 1.5(15) . . . . ?
C11A C16A C15A C14A -0.4(14) . . . . ?
C11A C16A C15A C24A -178.2(10) . . . . ?
C16A C15A C14A C13A -1.4(15) . . . . ?
C15A C14A C13A C12A 0.9(15) . . . . ?
C13A C12A C11A C4 -177.2(10) . . . . ?
C13A C12A C11A C16A -3.3(18) . . . . ?
C24A C15A C14A C13A 176.2(9) . . . . ?
C42A C43A C44A C68 2.4(15) . . . . ?
C43A C42A C41A C40A 0.3(14) . . . . ?
C43A C42A C41A C52A 175.5(9) . . . . ?
C43A C44A C68 C32 -175.3(9) . . . . ?
C43A C44A C68 C40A -4.5(16) . . . . ?
C44A C68 C40A C41A 4.4(16) . . . . ?
C68 C40A C41A C42A -2.3(14) . . . . ?
C68 C40A C41A C52A -177.8(9) . . . . ?
C41A C42A C43A C44A -0.4(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5585(9)
2 0.4415(9)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Structure-3d
_database_code_depnum_ccdc_archive 'CCDC 2243966'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;Center for collective use of scientific equipment of the North Caucasus Federal University
Russia
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 N2'
_chemical_formula_sum            'C34 H30 N2'
_chemical_formula_weight         466.60
_chemical_absolute_configuration .
_chemical_melting_point          '198-199 deg.C'
_chemical_oxdiff_formula         'C34 H30 N2'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.85600(10)
_cell_length_b                   18.3880(2)
_cell_length_c                   8.83630(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.5100(10)
_cell_angle_gamma                90
_cell_volume                     1262.40(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18071
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.7650
_cell_measurement_theta_min      4.7920
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 1 0.1406
5 -3 0 0.1212
-5 1 0 0.1425
4 -3 2 0.1190
-3 -5 -3 0.1486
-3 3 -4 0.1330
0 11 2 0.1653
-1 -8 -4 0.1564
2 -1 5 0.1171
0 -11 -2 0.1843
0 5 -5 0.0974
0 -3 5 0.0936
1 5 -5 0.1009
-1 -3 6 0.1035
-2 -7 4 0.1370
-3 -1 5 0.1198
-4 -3 4 0.1254
3 -5 -4 0.1533
4 3 -4 0.1254
-2 -11 -1 0.1802
-5 1 3 0.1323
5 -2 -2 0.1189
-5 5 2 0.1470
5 -3 0 0.1212
-4 6 1 0.1529
-2 -5 -4 0.1424
-2 0 -5 0.1288
0 -6 5 0.0928

_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.197
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0800 -0.7207 1.1884 0.9725 -0.2326 0.0091
4.8572 -3.2328 -0.0147 -0.9709 -0.0777 0.2263
-4.9547 0.6298 -0.4813 0.9968 0.0793 0.0091
4.3233 -3.4914 1.7911 -0.9150 -0.3803 0.1347
-3.4574 -4.8550 -2.8946 0.7511 0.3106 0.5826
-3.3085 2.9908 -3.5259 0.7598 0.6501 0.0091
-0.1556 11.1635 2.0266 0.0056 0.0075 -1.0000
-0.7743 -8.1657 -3.9165 0.2383 0.3861 0.8912
1.8656 -1.1339 4.9412 -0.5074 -0.8287 -0.2361
0.1267 -11.1694 -2.0169 -0.0001 -0.0093 1.0000
-0.4086 5.2407 -5.0091 0.2315 0.9688 -0.0885
0.3832 -3.0154 5.4086 -0.2314 -0.9666 -0.1105
1.1834 4.7776 -5.2262 -0.0794 0.9957 -0.0474
-1.1962 -2.6832 5.5640 0.0783 -0.9874 -0.1376
-2.4795 -7.2213 3.9887 0.3634 -0.8734 0.3242
-2.6031 -0.7660 5.2973 0.3696 -0.8914 -0.2625
-3.8773 -2.9111 4.0590 0.6501 -0.7598 -0.0091
2.8985 -5.4738 -4.3582 -0.4704 0.5520 0.6885
3.8773 2.9111 -4.0590 -0.6501 0.7598 0.0091
-2.1089 -10.7061 -0.5281 0.4037 -0.2447 0.8816
-4.6184 0.6337 3.1541 0.8311 -0.5088 -0.2243
4.9730 -1.9836 -1.6572 -0.9458 0.2267 0.2326
-4.5717 4.5709 2.0282 0.8631 -0.2074 -0.4605
4.9101 -2.5641 0.1119 -0.9831 -0.0779 0.1658
-4.4744 5.7145 0.5342 0.8876 0.0697 -0.4553
-2.3078 -5.3959 -3.9741 0.5512 0.4734 0.6871
-1.7674 -0.3981 -5.0230 0.4861 0.7962 0.3604
-0.1105 -6.1983 4.8655 -0.1273 -0.9762 0.1754

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28780
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.198
_diffrn_reflns_theta_min         4.810
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  35.00   1.00    1.00    --  -42.10  27.00 165.00  108
  2  ω   -119.00 -11.00   1.00    1.00    --  -42.10 -27.00   3.00  108
  3  ω     11.00 119.00   1.00    1.00    --   42.10  27.00 165.00  108
  4  ω     81.00 178.00   1.00    1.00    --  112.00  27.00 165.00   97
  5  ω     35.00 143.00   1.00    1.00    --  112.00 -27.00   3.00  108
  6  ω   -118.00 -10.00   1.00    1.00    --  -42.10 -77.00 -90.00  108
  7  ω   -116.00 -18.00   1.00    1.00    --  -42.10 -38.00 150.00   98
  8  ω   -115.00 -14.00   1.00    1.00    --  -42.10 -57.00 -60.00  101
  9  ω   -115.00 -14.00   1.00    1.00    --  -42.10 -57.00 -90.00  101
 10  ω     23.00  98.00   1.00    1.00    --   42.10-125.00-180.00   75
 11  ω    -35.00  73.00   1.00    1.00    --   42.10 -27.00   3.00  108
 12  ω     23.00  98.00   1.00    1.00    --   42.10-125.00  30.00   75
 13  ω     79.00 178.00   1.00    1.00    --  112.00  77.00-139.77   99
 14  ω     86.00 178.00   1.00    1.00    --  112.00  48.00   9.70   92
 15  ω     30.00 110.00   1.00    1.00    --  112.00 -95.00 -30.00   80
 16  ω     79.00 178.00   1.00    1.00    --  112.00  77.00-150.00   99
 17  ω     30.00 110.00   1.00    1.00    --  112.00 -95.00 120.00   80
 18  ω     86.00 178.00   1.00    1.00    --  112.00  45.00 -60.00   92
 19  ω     83.00 178.00   1.00    1.00    --  112.00  61.00 -90.00   95
 20  ω     57.00 150.00   1.00    1.00    --  112.00 178.00  30.00   93
 21  ω     80.00 178.00   1.00    1.00    --  112.00  74.00 -65.90   98
 22  ω     79.00 178.00   1.00    1.00    --  112.00  77.00 -90.00   99
 23  ω     86.00 178.00   1.00    1.00    --  112.00  45.00  60.00   92
 24  ω     79.00 178.00   1.00    1.00    --  112.00  77.00 -30.00   99
 25  ω     84.00 110.00   1.00    1.00    --  112.00 -95.00 -90.00   26
 26  ω     65.00  92.00   1.00    1.00    --  112.00 -15.00 120.00   27
 27  ω     80.00 105.00   1.00    1.00    --  112.00  77.00 -60.00   25
 28  ω    122.00 177.00   1.00    1.00    --  112.00  77.00 -60.00   55
 29  ω     37.00  64.00   1.00    1.00    --  112.00 -95.00  30.00   27
 30  ω     85.00 110.00   1.00    1.00    --  112.00  30.00 -30.00   25
 31  ω     79.00 106.00   1.00    1.00    --  112.00  77.00-120.00   27
 32  ω     51.00 105.00   1.00    1.00    --  112.00 -95.00-180.00   54
 33  ω     68.00  95.00   1.00    1.00    --  112.00 -61.00 150.00   27
 34  ω     86.00 113.00   1.00    1.00    --  112.00  45.00 -90.00   27
 35  ω    141.00 168.00   1.00    1.00    --  112.00  61.00-150.00   27
 36  ω    100.00 141.00   1.00    1.00    --  112.00 -61.00 150.00   41
 37  ω     86.00 115.00   1.00    1.00    --  112.00  45.00-120.00   29
 38  ω     88.00 135.00   1.00    1.00    --  112.00  45.00 -30.00   47
 39  ω     86.00 140.00   1.00    1.00    --  112.00  30.00-120.00   54
 40  ω     87.00 114.00   1.00    1.00    --  112.00  61.00-120.00   27
 41  ω     83.00 110.00   1.00    1.00    --  112.00  61.00 -60.00   27
 42  ω     84.00 111.00   1.00    1.00    --  112.00  61.00-180.00   27
 43  ω    120.00 147.00   1.00    1.00    --  112.00  77.00-180.00   27
 44  ω     85.00 112.00   1.00    1.00    --  112.00  77.00-180.00   27
 45  ω     41.00  66.00   1.00    1.00    --  112.00 -61.00-150.00   25
 46  ω     84.00 111.00   1.00    1.00    --  112.00 -61.00-150.00   27
 47  ω     84.00 111.00   1.00    1.00    --  112.00  61.00-150.00   27
 48  ω    127.00 153.00   1.00    1.00    --  112.00 -15.00 120.00   26
 49  ω     58.00  85.00   1.00    1.00    --  112.00-111.00 150.00   27
 50  ω     86.00 113.00   1.00    1.00    --  112.00  45.00-150.00   27
 51  ω     97.00 149.00   1.00    1.00    --  112.00 178.00 -90.00   52
 52  ω    106.00 133.00   1.00    1.00    --  112.00 178.00   0.00   27
 53  ω    133.00 171.00   1.00    1.00    --  112.00  30.00 -90.00   38
 54  ω     89.00 127.00   1.00    1.00    --  112.00  30.00 -60.00   38
 55  ω     84.00 115.00   1.00    1.00    --  112.00  61.00 -30.00   31
 56  ω     35.00 103.00   1.00    1.00    --  112.00 -95.00  60.00   68
 57  ω    -42.00 -17.00   1.00    1.00    --  -41.60  27.00 165.00   25
 58  ω     41.00  67.00   1.00    1.00    --  112.00 -95.00 -60.00   26
 59  ω     80.00 106.00   1.00    1.00    --  112.00 178.00 150.00   26
 60  ω    110.00 136.00   1.00    1.00    --  112.00 178.00 150.00   26
 61  ω     83.00 109.00   1.00    1.00    --  112.00  61.00-180.00   26
 62  ω    127.00 153.00   1.00    1.00    --  112.00  61.00-180.00   26
 63  ω     85.00 137.00   1.00    1.00    --  112.00  77.00   0.00   52
 64  ω     48.00  74.00   1.00    1.00    --  112.00-111.00 -90.00   26
 65  ω     87.00 113.00   1.00    1.00    --  112.00  45.00 -60.00   26
 66  ω    137.00 163.00   1.00    1.00    --  112.00  30.00-180.00   26
 67  ω     92.00 118.00   1.00    1.00    --  112.00  30.00 -90.00   26
 68  ω    103.00 129.00   1.00    1.00    --  112.00  30.00 120.00   26
 69  ω     83.00 109.00   1.00    1.00    --  112.00  61.00-150.00   26
 70  ω     76.00 102.00   1.00    1.00    --  112.00 -70.00 -17.09   26
 71  ω     72.00  98.00   1.00    1.00    --  112.00 -15.00 -90.00   26
 72  ω     60.00  86.00   1.00    1.00    --  112.00-111.00-120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1981970000
_diffrn_orient_matrix_UB_12      0.0026812000
_diffrn_orient_matrix_UB_13      -0.0272432000
_diffrn_orient_matrix_UB_21      0.0035739000
_diffrn_orient_matrix_UB_22      0.0301548000
_diffrn_orient_matrix_UB_23      -0.1621497000
_diffrn_orient_matrix_UB_31      -0.0055804000
_diffrn_orient_matrix_UB_32      -0.0781070000
_diffrn_orient_matrix_UB_33      -0.0635903000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                4937
_reflns_number_total             5043
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 2232 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.28(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.2159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C27(H27), C3(H3), C8(H8), C34(H34), C2(H2), C24(H24), C32(H32),
 C16(H16), C26(H26), C22(H22), C29(H29), C17(H17), C19(H19), C20(H20), C31(H31),
  C30(H30), C21(H21)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C11(H11A,H11B,
 H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N1 N 0.4039(2) 0.28588(9) -0.03174(18) 0.0274(3) Uani 1 1 d . . . . .
N2 N 0.7367(2) 0.34086(9) -0.00755(19) 0.0270(3) Uani 1 1 d . . . . .
C25 C 0.4948(2) 0.57414(9) 0.33238(19) 0.0197(3) Uani 1 1 d . . . . .
C28 C 0.3832(2) 0.70353(10) 0.46384(19) 0.0212(3) Uani 1 1 d . . . . .
C23 C 0.1276(2) 0.51282(10) 0.6526(2) 0.0227(4) Uani 1 1 d . . . . .
C5 C 0.4729(2) 0.43884(10) 0.25182(19) 0.0193(3) Uani 1 1 d . . . . .
C15 C 0.3225(2) 0.45920(10) 0.4910(2) 0.0222(4) Uani 1 1 d . . . . .
C1 C 0.6734(2) 0.39548(10) 0.0776(2) 0.0219(3) Uani 1 1 d . . . . .
C9 C 0.3951(2) 0.32697(10) 0.0994(2) 0.0229(4) Uani 1 1 d . . . . .
C4 C 0.5577(2) 0.50838(10) 0.26025(19) 0.0197(3) Uani 1 1 d . . . . .
C33 C 0.2629(2) 0.65646(10) 0.37668(19) 0.0205(3) Uani 1 1 d . . . . .
C7 C 0.2569(2) 0.35546(10) 0.3194(2) 0.0241(4) Uani 1 1 d . . . . .
H7 H 0.179772 0.340865 0.387018 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5603(2) 0.68410(10) 0.48337(19) 0.0223(3) Uani 1 1 d . . . . .
H27 H 0.642670 0.714763 0.541562 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6978(2) 0.51723(10) 0.1841(2) 0.0227(4) Uani 1 1 d . . . . .
H3 H 0.753507 0.563185 0.188162 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2732(2) 0.31174(10) 0.1927(2) 0.0249(4) Uani 1 1 d . . . . .
H8 H 0.199314 0.271001 0.170526 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3227(2) 0.59295(10) 0.31045(19) 0.0203(3) Uani 1 1 d . . . . .
H34 H 0.242283 0.562509 0.249380 0.024 Uiso 1 1 calc R U . . .
C2 C 0.7603(2) 0.46097(10) 0.1013(2) 0.0237(4) Uani 1 1 d . . . . .
H2 H 0.864469 0.467782 0.060556 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2709(2) 0.53221(10) 0.7626(2) 0.0252(4) Uani 1 1 d . . . . .
C24 C 0.1584(2) 0.47557(11) 0.5177(2) 0.0237(4) Uani 1 1 d . . . . .
H24 H 0.063235 0.461667 0.444235 0.028 Uiso 1 1 calc R U . . .
C32 C 0.0852(2) 0.67443(11) 0.3607(2) 0.0241(4) Uani 1 1 d . . . . .
H32 H 0.002808 0.643334 0.303703 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3487(2) 0.41879(10) 0.3495(2) 0.0212(3) Uani 1 1 d . . . . .
C16 C 0.4638(2) 0.47830(11) 0.6040(2) 0.0247(4) Uani 1 1 d . . . . .
H16 H 0.577469 0.466500 0.587850 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6138(2) 0.62204(10) 0.41976(19) 0.0218(3) Uani 1 1 d . . . . .
H26 H 0.732998 0.610525 0.434063 0.026 Uiso 1 1 calc R U . . .
C22 C -0.0400(2) 0.53242(11) 0.6770(2) 0.0282(4) Uani 1 1 d . . . . .
H22 H -0.135937 0.519145 0.603738 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5145(2) 0.38629(9) 0.1412(2) 0.0204(3) Uani 1 1 d . . . . .
C29 C 0.3239(2) 0.76762(11) 0.5287(2) 0.0255(4) Uani 1 1 d . . . . .
H29 H 0.404080 0.799782 0.585115 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4390(2) 0.51336(11) 0.7356(2) 0.0263(4) Uani 1 1 d . . . . .
H17 H 0.535334 0.525207 0.809730 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2405(3) 0.57009(12) 0.8964(2) 0.0311(4) Uani 1 1 d . . . . .
H19 H 0.334553 0.582432 0.972435 0.037 Uiso 1 1 calc R U . . .
C20 C 0.0779(3) 0.58876(12) 0.9161(2) 0.0326(4) Uani 1 1 d . . . . .
H20 H 0.059676 0.614530 1.005476 0.039 Uiso 1 1 calc R U . . .
C31 C 0.0313(2) 0.73616(11) 0.4265(2) 0.0274(4) Uani 1 1 d . . . . .
H31 H -0.088010 0.747176 0.415546 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1512(2) 0.78341(11) 0.5103(2) 0.0283(4) Uani 1 1 d . . . . .
H30 H 0.112443 0.826370 0.554235 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7630(3) 0.26794(11) 0.0565(2) 0.0309(4) Uani 1 1 d . . . . .
H12A H 0.882257 0.262962 0.106959 0.046 Uiso 1 1 calc R U . . .
H12B H 0.739992 0.231921 -0.025691 0.046 Uiso 1 1 calc R U . . .
H12C H 0.684575 0.259920 0.131431 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3881(3) 0.32541(12) -0.1766(2) 0.0337(4) Uani 1 1 d . . . . .
H13A H 0.266095 0.330552 -0.218780 0.051 Uiso 1 1 calc R U . . .
H13B H 0.447457 0.298492 -0.248956 0.051 Uiso 1 1 calc R U . . .
H13C H 0.439988 0.373711 -0.159072 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3174(3) 0.21617(12) -0.0462(3) 0.0371(5) Uani 1 1 d . . . . .
H14A H 0.349226 0.188130 0.048042 0.056 Uiso 1 1 calc R U . . .
H14B H 0.351748 0.189413 -0.132702 0.056 Uiso 1 1 calc R U . . .
H14C H 0.192535 0.223794 -0.063738 0.056 Uiso 1 1 calc R U . . .
C21 C -0.0656(3) 0.57023(12) 0.8047(2) 0.0325(4) Uani 1 1 d . . . . .
H21 H -0.178610 0.584108 0.819081 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8660(3) 0.36012(12) -0.1024(2) 0.0344(5) Uani 1 1 d . . . . .
H11A H 0.828844 0.403596 -0.162445 0.052 Uiso 1 1 calc R U . . .
H11B H 0.880919 0.319744 -0.171597 0.052 Uiso 1 1 calc R U . . .
H11C H 0.975597 0.370023 -0.036981 0.052 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 C9 1.394(2) . ?
N1 C13 1.461(2) . ?
N1 C14 1.448(3) . ?
N2 C1 1.390(2) . ?
N2 C12 1.458(3) . ?
N2 C11 1.453(2) . ?
C25 C4 1.485(2) . ?
C25 C34 1.381(2) . ?
C25 C26 1.425(2) . ?
C28 C33 1.421(2) . ?
C28 C27 1.422(2) . ?
C28 C29 1.419(3) . ?
C23 C18 1.420(3) . ?
C23 C24 1.427(3) . ?
C23 C22 1.411(3) . ?
C5 C4 1.439(2) . ?
C5 C6 1.443(2) . ?
C5 C10 1.446(2) . ?
C15 C24 1.378(2) . ?
C15 C6 1.495(2) . ?
C15 C16 1.423(3) . ?
C1 C2 1.385(3) . ?
C1 C10 1.453(2) . ?
C9 C8 1.382(2) . ?
C9 C10 1.451(2) . ?
C4 C3 1.382(2) . ?
C33 C34 1.417(2) . ?
C33 C32 1.421(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(3) . ?
C7 C6 1.375(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.366(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.398(3) . ?
C8 H8 0.9500 . ?
C34 H34 0.9500 . ?
C2 H2 0.9500 . ?
C18 C17 1.419(3) . ?
C18 C19 1.422(3) . ?
C24 H24 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.371(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(3) . ?
C26 H26 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.365(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(3) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.359(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.424(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.408(3) . ?
C30 H30 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 H21 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
C9 N1 C13 116.77(16) . . ?
C9 N1 C14 118.21(16) . . ?
C14 N1 C13 112.66(16) . . ?
C1 N2 C12 119.72(15) . . ?
C1 N2 C11 118.20(16) . . ?
C11 N2 C12 112.15(16) . . ?
C34 C25 C4 121.64(15) . . ?
C34 C25 C26 118.11(16) . . ?
C26 C25 C4 120.16(15) . . ?
C33 C28 C27 118.23(16) . . ?
C29 C28 C33 119.52(16) . . ?
C29 C28 C27 122.25(16) . . ?
C18 C23 C24 118.49(16) . . ?
C22 C23 C18 119.63(17) . . ?
C22 C23 C24 121.86(17) . . ?
C4 C5 C6 123.02(16) . . ?
C4 C5 C10 118.67(15) . . ?
C6 C5 C10 118.31(15) . . ?
C24 C15 C6 119.98(16) . . ?
C24 C15 C16 118.59(17) . . ?
C16 C15 C6 121.36(15) . . ?
N2 C1 C10 121.49(16) . . ?
C2 C1 N2 120.16(16) . . ?
C2 C1 C10 118.35(16) . . ?
N1 C9 C10 120.61(16) . . ?
C8 C9 N1 120.70(16) . . ?
C8 C9 C10 118.69(16) . . ?
C5 C4 C25 124.40(15) . . ?
C3 C4 C25 116.91(16) . . ?
C3 C4 C5 118.39(16) . . ?
C34 C33 C28 119.40(15) . . ?
C34 C33 C32 122.09(16) . . ?
C32 C33 C28 118.50(16) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.26(16) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.01(16) . . ?
C26 C27 H27 119.5 . . ?
C4 C3 H3 118.8 . . ?
C4 C3 C2 122.32(17) . . ?
C2 C3 H3 118.8 . . ?
C9 C8 C7 120.95(17) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C25 C34 C33 121.72(16) . . ?
C25 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C1 C2 C3 121.30(16) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C23 C18 C19 118.57(17) . . ?
C17 C18 C23 119.15(17) . . ?
C17 C18 C19 122.28(17) . . ?
C23 C24 H24 119.1 . . ?
C15 C24 C23 121.81(17) . . ?
C15 C24 H24 119.1 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.70(17) . . ?
C31 C32 H32 119.7 . . ?
C5 C6 C15 124.21(15) . . ?
C7 C6 C5 118.86(16) . . ?
C7 C6 C15 116.72(15) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.20(16) . . ?
C17 C16 H16 119.4 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.48(15) . . ?
C27 C26 H26 119.3 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.74(18) . . ?
C21 C22 H22 119.6 . . ?
C5 C10 C1 118.51(15) . . ?
C5 C10 C9 118.17(15) . . ?
C9 C10 C1 123.32(16) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.37(17) . . ?
C30 C29 H29 119.8 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.73(17) . . ?
C16 C17 H17 119.6 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.47(18) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.94(18) . . ?
C21 C20 H20 119.5 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.65(17) . . ?
C30 C31 H31 119.7 . . ?
C29 C30 C31 120.25(17) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 C20 119.63(18) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
N1 C9 C8 C7 -176.14(18) . . . . ?
N1 C9 C10 C5 163.66(16) . . . . ?
N1 C9 C10 C1 -16.3(3) . . . . ?
N2 C1 C2 C3 178.84(17) . . . . ?
N2 C1 C10 C5 168.41(16) . . . . ?
N2 C1 C10 C9 -11.6(3) . . . . ?
C25 C4 C3 C2 -174.75(16) . . . . ?
C28 C33 C34 C25 2.1(2) . . . . ?
C28 C33 C32 C31 0.7(3) . . . . ?
C28 C27 C26 C25 -0.4(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C23 C18 C17 C16 1.4(3) . . . . ?
C23 C18 C19 C20 -1.6(3) . . . . ?
C23 C22 C21 C20 -1.4(3) . . . . ?
C5 C4 C3 C2 -0.8(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C4 C25 C34 C33 -178.72(15) . . . . ?
C4 C25 C26 C27 177.91(16) . . . . ?
C4 C5 C6 C15 -14.4(3) . . . . ?
C4 C5 C6 C7 171.11(16) . . . . ?
C4 C5 C10 C1 18.8(2) . . . . ?
C4 C5 C10 C9 -161.20(15) . . . . ?
C4 C3 C2 C1 7.1(3) . . . . ?
C33 C28 C27 C26 0.2(3) . . . . ?
C33 C28 C29 C30 1.4(3) . . . . ?
C33 C32 C31 C30 0.6(3) . . . . ?
C27 C28 C33 C34 -1.1(2) . . . . ?
C27 C28 C33 C32 178.11(16) . . . . ?
C27 C28 C29 C30 -178.33(17) . . . . ?
C8 C9 C10 C5 -16.7(2) . . . . ?
C8 C9 C10 C1 163.28(17) . . . . ?
C8 C7 C6 C5 -3.5(3) . . . . ?
C8 C7 C6 C15 -178.38(17) . . . . ?
C34 C25 C4 C5 -42.6(2) . . . . ?
C34 C25 C4 C3 131.03(18) . . . . ?
C34 C25 C26 C27 1.4(3) . . . . ?
C34 C33 C32 C31 179.80(17) . . . . ?
C2 C1 C10 C5 -12.7(2) . . . . ?
C2 C1 C10 C9 167.31(16) . . . . ?
C18 C23 C24 C15 -1.0(3) . . . . ?
C18 C23 C22 C21 0.4(3) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C24 C23 C18 C17 -0.6(3) . . . . ?
C24 C23 C18 C19 179.28(17) . . . . ?
C24 C23 C22 C21 -177.75(18) . . . . ?
C24 C15 C6 C5 134.09(18) . . . . ?
C24 C15 C6 C7 -51.3(2) . . . . ?
C24 C15 C16 C17 -1.2(3) . . . . ?
C32 C33 C34 C25 -177.00(16) . . . . ?
C32 C31 C30 C29 -0.8(3) . . . . ?
C6 C5 C4 C25 -19.0(3) . . . . ?
C6 C5 C4 C3 167.46(16) . . . . ?
C6 C5 C10 C1 -160.84(16) . . . . ?
C6 C5 C10 C9 19.2(2) . . . . ?
C6 C15 C24 C23 178.79(16) . . . . ?
C6 C15 C16 C17 -178.00(17) . . . . ?
C6 C7 C8 C9 6.1(3) . . . . ?
C16 C15 C24 C23 1.9(3) . . . . ?
C16 C15 C6 C5 -49.1(2) . . . . ?
C16 C15 C6 C7 125.51(18) . . . . ?
C26 C25 C4 C5 141.05(17) . . . . ?
C26 C25 C4 C3 -45.3(2) . . . . ?
C26 C25 C34 C33 -2.3(2) . . . . ?
C22 C23 C18 C17 -178.89(17) . . . . ?
C22 C23 C18 C19 1.0(3) . . . . ?
C22 C23 C24 C15 177.19(17) . . . . ?
C10 C5 C4 C25 161.38(16) . . . . ?
C10 C5 C4 C3 -12.1(2) . . . . ?
C10 C5 C6 C15 165.22(16) . . . . ?
C10 C5 C6 C7 -9.3(2) . . . . ?
C10 C1 C2 C3 -0.1(3) . . . . ?
C10 C9 C8 C7 4.3(3) . . . . ?
C29 C28 C33 C34 179.22(16) . . . . ?
C29 C28 C33 C32 -1.6(2) . . . . ?
C29 C28 C27 C26 179.95(16) . . . . ?
C17 C18 C19 C20 178.32(19) . . . . ?
C19 C18 C17 C16 -178.54(18) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C12 N2 C1 C2 127.12(19) . . . . ?
C12 N2 C1 C10 -54.0(3) . . . . ?
C13 N1 C9 C8 122.88(19) . . . . ?
C13 N1 C9 C10 -57.5(2) . . . . ?
C14 N1 C9 C8 -16.6(3) . . . . ?
C14 N1 C9 C10 162.99(18) . . . . ?
C11 N2 C1 C2 -15.9(3) . . . . ?
C11 N2 C1 C10 163.04(18) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.832
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_Structure-3c
_database_code_depnum_ccdc_archive 'CCDC 2243964'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;Center for collective use of scientific equipment of the North Caucasus Federal University
Russia
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 N2'
_chemical_formula_sum            'C34 H30 N2'
_chemical_formula_weight         466.60
_chemical_melting_point          '218-220 deg.C'
_chemical_oxdiff_formula         'C34 H30 N2'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.98210(10)
_cell_length_b                   14.71820(10)
_cell_length_c                   14.69600(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.6410(10)
_cell_angle_gamma                90
_cell_volume                     2552.31(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16750
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8580
_cell_measurement_theta_min      3.0050
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -9 0 0.1190
-4 -8 0 0.1115
8 1 -1 0.1112
8 -2 0 0.1140
0 4 -8 0.1547
-7 5 1 0.0324
7 -6 -5 0.1958
5 -7 0 0.1349
2 -9 1 0.1370
-3 -2 9 0.2280
1 -7 -6 0.1938
2 0 -9 0.2044
6 6 0 0.0697

_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.168
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.8431 -9.3092 0.4409 0.5452 -0.7906 -0.2787
-3.9386 -8.2469 0.2099 0.7730 -0.5914 -0.2297
7.9247 1.0633 -0.9533 -0.9506 -0.2829 0.1277
7.6059 -2.1338 -0.3965 -0.8236 -0.5672 -0.0090
0.2782 4.0270 -7.9871 0.2505 0.3237 0.9124
-6.7318 4.9437 0.5149 0.6067 0.7920 0.0678
6.5211 -5.6345 -5.0897 -0.3072 -0.8726 0.3797
4.9402 -7.3104 -0.0230 -0.3280 -0.9278 -0.1779
2.3531 -8.8117 1.2029 -0.0245 -0.9396 -0.3414
-3.4395 -2.1915 9.2840 -0.0048 0.0081 -1.0000
0.7729 -6.9537 -6.2598 0.5038 -0.7296 0.4625
1.9344 -0.3458 -9.3466 0.2852 -0.1767 0.9420
5.7712 6.3765 -0.1910 -0.9273 0.3270 0.1820

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27743
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.202
_diffrn_reflns_theta_min         3.746
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00    1.00    --  -41.19  57.00 150.00  101
  2  ω   -115.00 -17.00   1.00    1.00    --  -41.19 -38.00  30.00   98
  3  ω      5.00  31.00   1.00    1.00    --   41.19  87.00   8.52   26
  4  ω     10.00  36.00   1.00    1.00    --   41.19  72.00-100.66   26
  5  ω      8.00  42.00   1.00    1.00    --   41.19  79.00  37.62   34
  6  ω      7.00  33.00   1.00    1.00    --   41.19  84.00 -85.72   26
  7  ω      5.00  31.00   1.00    1.00    --   41.19  87.00-154.42   26
  8  ω      7.00  33.00   1.00    1.00    --   41.19  84.00 147.43   26
  9  ω     83.00 178.00   1.00    1.17    --  112.00  61.00 -30.00   95
 10  ω     36.00 145.00   1.00    1.17    --  112.00 -77.00 -90.00  109
 11  ω     84.00 178.00   1.00    1.17    --  112.00  30.00 -90.00   94
 12  ω     36.00 145.00   1.00    1.17    --  112.00 -77.00 120.00  109
 13  ω     86.00 178.00   1.00    1.17    --  112.00  45.00 -60.00   92
 14  ω     30.00 106.00   1.00    1.17    --  112.00 -95.00 -90.00   76
 15  ω    103.00 178.00   1.00    1.17    --  112.00  77.00-120.00   75
 16  ω     30.00 106.00   1.00    1.17    --  112.00 -95.00-120.00   76
 17  ω     39.00 138.00   1.00    1.17    --  112.00 -45.00-150.00   99
 18  ω    103.00 178.00   1.00    1.17    --  112.00  77.00  60.00   75
 19  ω     30.00  92.00   1.00    1.17    --  112.00 -95.00-150.00   62
 20  ω    126.00 159.00   1.00    1.17    --  112.00  15.00  30.00   33
 21  ω    100.00 125.00   1.00    1.17    --  112.00  62.00 -51.72   25
 22  ω     42.00  68.00   1.00    1.17    --  112.00 -95.00  60.00   26
 23  ω     82.00 121.00   1.00    1.17    --  112.00  15.00  30.00   39
 24  ω     53.00 106.00   1.00    1.17    --  112.00-111.00 -30.00   53
 25  ω     86.00 175.00   1.00    1.17    --  112.00  45.00  30.00   89
 26  ω     43.00 108.00   1.00    1.17    --  112.00-111.00-120.00   65
 27  ω     53.00  79.00   1.00    1.17    --  112.00-111.00  60.00   26
 28  ω    121.00 146.00   1.00    1.17    --  112.00 111.00 -60.00   25
 29  ω     43.00  83.00   1.00    1.17    --  112.00 -61.00 -60.00   40
 30  ω     80.00 128.00   1.00    1.17    --  112.00 -72.00-144.57   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1215123000
_diffrn_orient_matrix_UB_12      -0.0370805000
_diffrn_orient_matrix_UB_13      -0.0542863000
_diffrn_orient_matrix_UB_21      -0.0477283000
_diffrn_orient_matrix_UB_22      0.0946408000
_diffrn_orient_matrix_UB_23      0.0055307000
_diffrn_orient_matrix_UB_31      0.0005337000
_diffrn_orient_matrix_UB_32      0.0250158000
_diffrn_orient_matrix_UB_33      -0.1016053000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4974
_reflns_number_total             5344
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.00179(16)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+0.7961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C24(H24), C8(H8), C33(H33), C17(H17), C26(H26), C3(H3), C2(H2),
 C22(H22), C28(H28), C27(H27), C20(H20), C32(H32), C18(H18), C23(H23), C19(H19),
  C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C12(H12A,H12B,
 H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N2 N 0.67143(7) 0.16704(6) 0.37154(7) 0.02294(19) Uani 1 1 d . . . . .
N1 N 0.69185(7) 0.11556(6) 0.56019(6) 0.02174(18) Uani 1 1 d . . . . .
C5 C 0.43406(8) 0.25925(6) 0.42796(7) 0.01712(19) Uani 1 1 d . . . . .
C1 C 0.58769(8) 0.22634(6) 0.37435(7) 0.01872(19) Uani 1 1 d . . . . .
C6 C 0.36318(8) 0.22609(6) 0.47415(7) 0.01775(19) Uani 1 1 d . . . . .
C9 C 0.57915(8) 0.14606(6) 0.52509(7) 0.01794(19) Uani 1 1 d . . . . .
C34 C 0.21328(8) 0.30990(6) 0.51175(7) 0.01925(19) Uani 1 1 d . . . . .
C10 C 0.53536(8) 0.20970(6) 0.44257(7) 0.01682(19) Uani 1 1 d . . . . .
C15 C 0.32460(8) 0.41039(6) 0.36850(7) 0.0199(2) Uani 1 1 d . . . . .
C4 C 0.40706(8) 0.33977(7) 0.36716(7) 0.01963(19) Uani 1 1 d . . . . .
C7 C 0.40036(8) 0.15464(7) 0.53998(7) 0.0202(2) Uani 1 1 d . . . . .
H7 H 0.351287 0.129630 0.566606 0.024 Uiso 1 1 calc R U . . .
C16 C 0.22262(8) 0.42840(6) 0.28164(7) 0.0200(2) Uani 1 1 d . . . . .
C21 C 0.15070(8) 0.50032(7) 0.28503(8) 0.0215(2) Uani 1 1 d . . . . .
C25 C 0.24447(8) 0.25869(6) 0.44459(7) 0.01824(19) Uani 1 1 d . . . . .
C24 C 0.35202(8) 0.46392(7) 0.45200(8) 0.0221(2) Uani 1 1 d . . . . .
H24 H 0.420171 0.452069 0.509407 0.027 Uiso 1 1 calc R U . . .
C8 C 0.50919(8) 0.11765(7) 0.56890(7) 0.0202(2) Uani 1 1 d . . . . .
H8 H 0.535033 0.072298 0.619471 0.024 Uiso 1 1 calc R U . . .
C33 C 0.29271(9) 0.33534(7) 0.60905(8) 0.0227(2) Uani 1 1 d . . . . .
H33 H 0.369375 0.316364 0.631962 0.027 Uiso 1 1 calc R U . . .
C17 C 0.18864(9) 0.37596(7) 0.19260(8) 0.0226(2) Uani 1 1 d . . . . .
H17 H 0.235770 0.327906 0.189209 0.027 Uiso 1 1 calc R U . . .
C29 C 0.09868(8) 0.33906(7) 0.47923(8) 0.0227(2) Uani 1 1 d . . . . .
C26 C 0.16294(8) 0.23582(7) 0.35196(7) 0.0216(2) Uani 1 1 d . . . . .
H26 H 0.183387 0.199917 0.308335 0.026 Uiso 1 1 calc R U . . .
C3 C 0.46836(9) 0.35882(7) 0.31263(8) 0.0238(2) Uani 1 1 d . . . . .
H3 H 0.452510 0.413062 0.274152 0.029 Uiso 1 1 calc R U . . .
C2 C 0.55353(9) 0.30074(7) 0.31199(8) 0.0231(2) Uani 1 1 d . . . . .
H2 H 0.588318 0.312882 0.267790 0.028 Uiso 1 1 calc R U . . .
C22 C 0.18280(9) 0.55358(7) 0.37283(8) 0.0258(2) Uani 1 1 d . . . . .
H22 H 0.135359 0.601920 0.374961 0.031 Uiso 1 1 calc R U . . .
C28 C 0.01832(8) 0.31556(7) 0.38175(8) 0.0262(2) Uani 1 1 d . . . . .
H28 H -0.057866 0.335673 0.359298 0.031 Uiso 1 1 calc R U . . .
C27 C 0.04941(9) 0.26443(7) 0.32006(8) 0.0251(2) Uani 1 1 d . . . . .
H27 H -0.005393 0.248007 0.255474 0.030 Uiso 1 1 calc R U . . .
C20 C 0.04810(9) 0.51684(7) 0.19930(8) 0.0263(2) Uani 1 1 d . . . . .
H20 H -0.000273 0.564728 0.200713 0.032 Uiso 1 1 calc R U . . .
C32 C 0.26035(10) 0.38683(8) 0.67031(8) 0.0289(2) Uani 1 1 d . . . . .
H32 H 0.314618 0.403313 0.735103 0.035 Uiso 1 1 calc R U . . .
C18 C 0.08886(9) 0.39377(7) 0.11157(8) 0.0266(2) Uani 1 1 d . . . . .
H18 H 0.067341 0.357892 0.052756 0.032 Uiso 1 1 calc R U . . .
C23 C 0.28182(9) 0.53594(7) 0.45481(8) 0.0262(2) Uani 1 1 d . . . . .
H23 H 0.303060 0.572147 0.513355 0.031 Uiso 1 1 calc R U . . .
C11 C 0.63635(10) 0.07298(7) 0.34628(9) 0.0292(2) Uani 1 1 d . . . . .
H11A H 0.589441 0.054116 0.380685 0.044 Uiso 1 1 calc R U . . .
H11B H 0.703533 0.034001 0.367385 0.044 Uiso 1 1 calc R U . . .
H11C H 0.592471 0.067521 0.273763 0.044 Uiso 1 1 calc R U . . .
C19 C 0.01785(9) 0.46511(8) 0.11498(8) 0.0282(2) Uani 1 1 d . . . . .
H19 H -0.051118 0.477134 0.058479 0.034 Uiso 1 1 calc R U . . .
C14 C 0.72444(9) 0.04183(8) 0.63229(8) 0.0289(2) Uani 1 1 d . . . . .
H14A H 0.722950 0.063067 0.694928 0.043 Uiso 1 1 calc R U . . .
H14B H 0.801130 0.021418 0.645123 0.043 Uiso 1 1 calc R U . . .
H14C H 0.671255 -0.008807 0.605504 0.043 Uiso 1 1 calc R U . . .
C13 C 0.77766(8) 0.18734(8) 0.59083(8) 0.0273(2) Uani 1 1 d . . . . .
H13A H 0.750244 0.238673 0.544409 0.041 Uiso 1 1 calc R U . . .
H13B H 0.847852 0.163793 0.589955 0.041 Uiso 1 1 calc R U . . .
H13C H 0.792359 0.207630 0.658653 0.041 Uiso 1 1 calc R U . . .
C30 C 0.06799(10) 0.39200(8) 0.54474(9) 0.0294(2) Uani 1 1 d . . . . .
H30 H -0.008332 0.411304 0.523686 0.035 Uiso 1 1 calc R U . . .
C31 C 0.14659(11) 0.41557(8) 0.63759(9) 0.0324(3) Uani 1 1 d . . . . .
H31 H 0.124788 0.451408 0.680398 0.039 Uiso 1 1 calc R U . . .
C12 C 0.73640(11) 0.19838(8) 0.31750(11) 0.0387(3) Uani 1 1 d . . . . .
H12A H 0.687465 0.199952 0.245622 0.058 Uiso 1 1 calc R U . . .
H12B H 0.799858 0.156820 0.330008 0.058 Uiso 1 1 calc R U . . .
H12C H 0.765673 0.259497 0.340447 0.058 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
N2 C1 1.4082(12) . ?
N2 C11 1.4564(13) . ?
N2 C12 1.4537(13) . ?
N1 C9 1.4066(12) . ?
N1 C14 1.4511(13) . ?
N1 C13 1.4635(13) . ?
C5 C6 1.4375(12) . ?
C5 C10 1.4395(13) . ?
C5 C4 1.4368(13) . ?
C1 C10 1.4471(12) . ?
C1 C2 1.3773(14) . ?
C6 C7 1.3731(13) . ?
C6 C25 1.4952(13) . ?
C9 C10 1.4479(13) . ?
C9 C8 1.3791(13) . ?
C34 C25 1.4281(13) . ?
C34 C33 1.4208(14) . ?
C34 C29 1.4259(13) . ?
C15 C4 1.4981(13) . ?
C15 C16 1.4294(14) . ?
C15 C24 1.3745(14) . ?
C4 C3 1.3732(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.4044(13) . ?
C16 C21 1.4260(13) . ?
C16 C17 1.4217(14) . ?
C21 C22 1.4159(15) . ?
C21 C20 1.4217(15) . ?
C25 C26 1.3731(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.4096(14) . ?
C8 H8 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.3700(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.3706(15) . ?
C29 C28 1.4192(15) . ?
C29 C30 1.4186(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.4118(14) . ?
C3 H3 0.9500 . ?
C3 C2 1.4006(14) . ?
C2 H2 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.3711(16) . ?
C28 H28 0.9500 . ?
C28 C27 1.3625(16) . ?
C27 H27 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.3652(16) . ?
C32 H32 0.9500 . ?
C32 C31 1.4139(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.4118(16) . ?
C23 H23 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19 H19 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.3647(18) . ?
C31 H31 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N2 C11 115.69(8) . . ?
C1 N2 C12 116.76(8) . . ?
C12 N2 C11 110.69(9) . . ?
C9 N1 C14 116.64(8) . . ?
C9 N1 C13 115.12(8) . . ?
C14 N1 C13 111.25(8) . . ?
C6 C5 C10 118.84(8) . . ?
C4 C5 C6 122.38(8) . . ?
C4 C5 C10 118.78(8) . . ?
N2 C1 C10 120.44(8) . . ?
C2 C1 N2 120.77(8) . . ?
C2 C1 C10 118.79(9) . . ?
C5 C6 C25 122.62(8) . . ?
C7 C6 C5 119.12(8) . . ?
C7 C6 C25 117.86(8) . . ?
N1 C9 C10 119.91(8) . . ?
C8 C9 N1 121.25(9) . . ?
C8 C9 C10 118.83(8) . . ?
C33 C34 C25 122.60(9) . . ?
C33 C34 C29 118.42(9) . . ?
C29 C34 C25 118.95(9) . . ?
C5 C10 C1 118.32(8) . . ?
C5 C10 C9 117.90(8) . . ?
C1 C10 C9 123.78(8) . . ?
C16 C15 C4 121.18(9) . . ?
C24 C15 C4 119.27(9) . . ?
C24 C15 C16 119.32(9) . . ?
C5 C4 C15 123.67(8) . . ?
C3 C4 C5 118.74(9) . . ?
C3 C4 C15 117.20(9) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.60(9) . . ?
C8 C7 H7 119.2 . . ?
C21 C16 C15 118.86(9) . . ?
C17 C16 C15 122.53(9) . . ?
C17 C16 C21 118.60(9) . . ?
C22 C21 C16 119.64(9) . . ?
C22 C21 C20 121.60(9) . . ?
C20 C21 C16 118.76(9) . . ?
C34 C25 C6 121.57(8) . . ?
C26 C25 C6 118.97(9) . . ?
C26 C25 C34 119.41(9) . . ?
C15 C24 H24 119.1 . . ?
C15 C24 C23 121.82(10) . . ?
C23 C24 H24 119.1 . . ?
C9 C8 C7 121.09(9) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 120.96(10) . . ?
C32 C33 H33 119.5 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.94(10) . . ?
C18 C17 H17 119.5 . . ?
C28 C29 C34 119.35(9) . . ?
C30 C29 C34 119.14(10) . . ?
C30 C29 C28 121.51(10) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.50(9) . . ?
C27 C26 H26 119.2 . . ?
C4 C3 H3 119.0 . . ?
C4 C3 C2 122.04(9) . . ?
C2 C3 H3 119.0 . . ?
C1 C2 C3 121.12(9) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.51(9) . . ?
C23 C22 H22 119.7 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.61(9) . . ?
C27 C28 H28 119.7 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.12(10) . . ?
C28 C27 H27 119.9 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.18(10) . . ?
C19 C20 H20 119.4 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.34(10) . . ?
C31 C32 H32 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.39(10) . . ?
C19 C18 H18 119.8 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.83(10) . . ?
C22 C23 H23 120.1 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C19 C18 120.14(10) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.91(10) . . ?
C31 C30 H30 119.5 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.23(10) . . ?
C30 C31 H31 119.9 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
N2 C1 C10 C5 -166.45(8) . . . . ?
N2 C1 C10 C9 13.69(14) . . . . ?
N2 C1 C2 C3 178.45(10) . . . . ?
N1 C9 C10 C5 -162.08(8) . . . . ?
N1 C9 C10 C1 17.79(14) . . . . ?
N1 C9 C8 C7 173.95(9) . . . . ?
C5 C6 C7 C8 4.79(14) . . . . ?
C5 C6 C25 C34 -113.54(10) . . . . ?
C5 C6 C25 C26 68.89(12) . . . . ?
C5 C4 C3 C2 2.15(16) . . . . ?
C6 C5 C10 C1 162.02(8) . . . . ?
C6 C5 C10 C9 -18.11(13) . . . . ?
C6 C5 C4 C15 17.83(14) . . . . ?
C6 C5 C4 C3 -169.51(9) . . . . ?
C6 C7 C8 C9 -6.16(15) . . . . ?
C6 C25 C26 C27 179.83(9) . . . . ?
C34 C25 C26 C27 2.21(14) . . . . ?
C34 C33 C32 C31 0.12(16) . . . . ?
C34 C29 C28 C27 1.05(15) . . . . ?
C34 C29 C30 C31 0.40(16) . . . . ?
C10 C5 C6 C7 7.50(13) . . . . ?
C10 C5 C6 C25 -165.04(8) . . . . ?
C10 C5 C4 C15 -162.60(9) . . . . ?
C10 C5 C4 C3 10.06(14) . . . . ?
C10 C1 C2 C3 -1.13(15) . . . . ?
C10 C9 C8 C7 -4.98(14) . . . . ?
C15 C4 C3 C2 175.28(9) . . . . ?
C15 C16 C21 C22 1.55(13) . . . . ?
C15 C16 C21 C20 -178.65(9) . . . . ?
C15 C16 C17 C18 178.37(9) . . . . ?
C15 C24 C23 C22 0.43(15) . . . . ?
C4 C5 C6 C7 -172.93(9) . . . . ?
C4 C5 C6 C25 14.54(14) . . . . ?
C4 C5 C10 C1 -17.57(13) . . . . ?
C4 C5 C10 C9 162.31(8) . . . . ?
C4 C15 C16 C21 -175.99(8) . . . . ?
C4 C15 C16 C17 5.53(14) . . . . ?
C4 C15 C24 C23 175.12(9) . . . . ?
C4 C3 C2 C1 -6.80(16) . . . . ?
C7 C6 C25 C34 73.83(12) . . . . ?
C7 C6 C25 C26 -103.73(11) . . . . ?
C16 C15 C4 C5 -116.36(11) . . . . ?
C16 C15 C4 C3 70.87(12) . . . . ?
C16 C15 C24 C23 0.50(14) . . . . ?
C16 C21 C22 C23 -0.64(15) . . . . ?
C16 C21 C20 C19 0.21(15) . . . . ?
C16 C17 C18 C19 0.24(15) . . . . ?
C21 C16 C17 C18 -0.12(14) . . . . ?
C21 C22 C23 C24 -0.35(15) . . . . ?
C21 C20 C19 C18 -0.10(15) . . . . ?
C25 C6 C7 C8 177.68(9) . . . . ?
C25 C34 C33 C32 178.02(9) . . . . ?
C25 C34 C29 C28 0.82(14) . . . . ?
C25 C34 C29 C30 -178.34(9) . . . . ?
C25 C26 C27 C28 -0.34(15) . . . . ?
C24 C15 C4 C5 69.12(13) . . . . ?
C24 C15 C4 C3 -103.65(11) . . . . ?
C24 C15 C16 C21 -1.47(13) . . . . ?
C24 C15 C16 C17 -179.96(9) . . . . ?
C8 C9 C10 C5 16.87(13) . . . . ?
C8 C9 C10 C1 -163.26(9) . . . . ?
C33 C34 C25 C6 1.87(14) . . . . ?
C33 C34 C25 C26 179.42(9) . . . . ?
C33 C34 C29 C28 179.06(9) . . . . ?
C33 C34 C29 C30 -0.11(14) . . . . ?
C33 C32 C31 C30 0.18(17) . . . . ?
C17 C16 C21 C22 -179.90(9) . . . . ?
C17 C16 C21 C20 -0.10(13) . . . . ?
C17 C18 C19 C20 -0.13(16) . . . . ?
C29 C34 C25 C6 -179.98(8) . . . . ?
C29 C34 C25 C26 -2.42(13) . . . . ?
C29 C34 C33 C32 -0.15(14) . . . . ?
C29 C28 C27 C26 -1.32(15) . . . . ?
C29 C30 C31 C32 -0.44(17) . . . . ?
C2 C1 C10 C5 13.13(13) . . . . ?
C2 C1 C10 C9 -166.73(9) . . . . ?
C22 C21 C20 C19 -179.99(10) . . . . ?
C28 C29 C30 C31 -178.74(10) . . . . ?
C20 C21 C22 C23 179.56(9) . . . . ?
C11 N2 C1 C10 59.78(12) . . . . ?
C11 N2 C1 C2 -119.80(11) . . . . ?
C14 N1 C9 C10 -170.87(9) . . . . ?
C14 N1 C9 C8 10.21(13) . . . . ?
C13 N1 C9 C10 56.06(12) . . . . ?
C13 N1 C9 C8 -122.87(10) . . . . ?
C30 C29 C28 C27 -179.81(10) . . . . ?
C12 N2 C1 C10 -167.24(10) . . . . ?
C12 N2 C1 C2 13.18(15) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.319
_oxdiff_exptl_absorpt_empirical_full_min 0.831
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_Structure-3a-HBF4
_database_code_depnum_ccdc_archive 'CCDC 2243961'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;Center for collective use of scientific equipment of the North Caucasus Federal University
Russia
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H27 N2, 0.333(B0.507 F2.014), 0.667(B F3.999), 0.333(B0.493 F1.986)'
_chemical_formula_sum            'C26 H27 B F4 N2'
_chemical_formula_weight         454.30
_chemical_melting_point          '246-247 deg.C'
_chemical_oxdiff_formula         'C26 H27 B F4 N2'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   7.86640(10)
_cell_length_b                   22.4348(4)
_cell_length_c                   22.6910(3)
_cell_angle_alpha                99.3630(10)
_cell_angle_beta                 95.4340(10)
_cell_angle_gamma                95.9060(10)
_cell_volume                     3904.79(10)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    25876
_cell_measurement_temperature    100.02(13)
_cell_measurement_theta_max      75.9090
_cell_measurement_theta_min      2.5490
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 9 7 0.1140
3 -1 10 0.1425
-2 12 -9 0.1336
-2 -8 -7 0.1398
0 -14 1 0.0363
3 -1 -12 0.1334
-3 1 12 0.1103
1 -13 -3 0.0433
0 -13 -5 0.0392
0 -14 1 0.0309
0 13 -9 0.0679
-2 -11 8 0.0779
0 3 -15 0.0959
4 4 -10 0.1406
-3 -1 13 0.0883
0 -1 14 0.1096
5 0 -7 0.1539
0 14 0 0.0134

_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.057
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.3008 9.3081 6.6611 0.7598 0.6501 -0.0092
3.1456 -0.8270 10.4978 -0.0056 -0.0076 -1.0000
-2.0495 11.6865 -8.6619 -0.0628 0.7715 0.6332
-2.4503 -7.9927 -7.0179 0.0452 -0.5888 0.8070
-0.2520 -14.3372 1.3330 0.0787 -0.9904 0.1137
3.4276 -0.8356 -11.6673 -0.9812 -0.0786 0.1763
-3.4110 0.8312 11.7047 0.9804 0.0785 -0.1806
0.5063 -13.4575 -3.3076 -0.2243 -0.9407 0.2543
0.0577 -12.7775 -4.5994 -0.2143 -0.9000 0.3797
-0.4476 -14.1621 0.6669 0.0786 -0.9814 0.1753
0.1018 13.0389 -8.5521 -0.3632 0.8763 0.3165
-2.2632 -11.1770 8.0172 0.6501 -0.7598 -0.0092
-0.0419 2.8166 -14.6484 -0.6096 0.1475 0.7789
3.7824 3.5675 -10.3623 -0.9725 0.2325 0.0092
-2.8255 -0.7388 12.9730 0.9491 -0.0233 -0.3141
0.3260 -0.8770 14.4370 0.5621 -0.0124 -0.8270
4.6199 0.3781 -7.4692 -0.9726 0.0250 -0.2309
-0.1055 14.3118 -0.0886 0.0247 0.9909 -0.1324

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.268
_diffrn_reflns_theta_min         4.023
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    6.00    --  -40.82 125.00 -30.00   81
  2  ω    -65.00  33.00   1.00    6.00    --  -40.82  38.00 120.00   98
  3  ω   -113.00 -13.00   1.00    6.00    --  -40.82 -57.00-180.00  100
  4  ω    -69.00  32.00   1.00    6.00    --  -40.82  57.00 -30.00  101
  5  ω      6.00  82.00   1.00    6.00    --   40.82 -99.00 120.00   76
  6  ω    -21.00  73.00   1.00    6.00    --   40.82 -77.00-180.00   94
  7  ω     36.00 140.00   1.00   24.00    --  112.00 -30.00-120.00  104
  8  ω    103.00 178.00   1.00   24.00    --  112.00  77.00   0.00   75
  9  ω     33.00 146.00   1.00   24.00    --  112.00 -82.00 -60.51  113
 10  ω     36.00 109.00   1.00   24.00    --  112.00-111.00  90.00   73
 11  ω     36.00 140.00   1.00   24.00    --  112.00 -30.00-150.00  104
 12  ω     36.00 109.00   1.00   24.00    --  112.00-111.00-180.00   73
 13  ω     86.00 178.00   1.00   24.00    --  112.00  45.00-180.00   92
 14  ω     39.00 138.00   1.00   24.00    --  112.00 -45.00   0.00   99
 15  ω     36.00 145.00   1.00   24.00    --  112.00 -77.00  60.00  109
 16  ω    104.00 178.00   1.00   24.00    --  112.00 111.00 -60.00   74
 17  ω     30.00 106.00   1.00   24.00    --  112.00 -95.00-120.00   76
 18  ω     84.00 178.00   1.00   24.00    --  112.00  30.00 120.00   94
 19  ω     36.00 109.00   1.00   24.00    --  112.00-111.00 -30.00   73
 20  ω     30.00 106.00   1.00   24.00    --  112.00 -95.00  90.00   76
 21  ω    103.00 178.00   1.00   24.00    --  112.00  77.00  30.00   75
 22  ω     39.00  66.00   1.00   24.00    --  112.00 -77.00-120.00   27
 23  ω     37.00  64.00   1.00   24.00    --  112.00 -95.00-180.00   27
 24  ω     42.00 109.00   1.00   24.00    --  112.00-111.00  60.00   67
 25  ω     30.00  65.00   1.00   24.00    --  112.00 -15.00-150.00   35
 26  ω     42.00  76.00   1.00   24.00    --  112.00-111.00 150.00   34
 27  ω     83.00 109.00   1.00   24.00    --  112.00-111.00 150.00   26
 28  ω    110.00 138.00   1.00   24.00    --  112.00 111.00   0.00   28
 29  ω     51.00  78.00   1.00   24.00    --  112.00 -95.00   0.00   27
 30  ω     74.00 103.00   1.00   24.00    --  112.00 -95.00-150.00   29
 31  ω     73.00 109.00   1.00   24.00    --  112.00-111.00 -60.00   36
 32  ω    109.00 136.00   1.00   24.00    --  112.00 -77.00  30.00   27
 33  ω     52.00  89.00   1.00   24.00    --  112.00 -45.00-150.00   37
 34  ω    112.00 163.00   1.00   24.00    --  112.00  77.00  90.00   51
 35  ω     70.00 140.00   1.00   24.00    --  112.00 178.00 -30.00   70
 36  ω     89.00 128.00   1.00   24.00    --  112.00 -61.00-180.00   39
 37  ω     59.00 100.00   1.00   24.00    --  112.00 -77.00  30.00   41
 38  ω     36.00  82.00   1.00   24.00    --  112.00-111.00-120.00   46
 39  ω    107.00 132.00   1.00   24.00    --  112.00 111.00  30.00   25
 40  ω    130.00 177.00   1.00   24.00    --  112.00  77.00 -30.00   47
 41  ω     30.00  59.00   1.00   24.00    --  112.00 -95.00 -30.00   29
 42  ω    106.00 144.00   1.00   24.00    --  112.00 178.00-180.00   38
 43  ω    111.00 138.00   1.00   24.00    --  112.00 -61.00   0.00   27
 44  ω     41.00 109.00   1.00   24.00    --  112.00-111.00   0.00   68
 45  ω     42.00  71.00   1.00   24.00    --  112.00 -95.00-150.00   29
 46  ω    105.00 130.00   1.00   24.00    --  112.00 -77.00-120.00   25
 47  ω     38.00  65.00   1.00   24.00    --  112.00 -77.00 -30.00   27
 48  ω     86.00 113.00   1.00   24.00    --  112.00 -77.00 -30.00   27
 49  ω     80.00 109.00   1.00   24.00    --  112.00-111.00-150.00   29
 50  ω     69.00 107.00   1.00   24.00    --  112.00-111.00 -90.00   38
 51  ω     80.00 107.00   1.00   24.00    --  112.00-111.00  30.00   27
 52  ω    120.00 177.00   1.00   24.00    --  112.00  77.00 -60.00   57
 53  ω    116.00 146.00   1.00   24.00    --  112.00 178.00  60.00   30
 54  ω    119.00 144.00   1.00   24.00    --  112.00 178.00  90.00   25
 55  ω     74.00  96.00   1.00   24.00    --  112.00 178.00 120.00   22
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1423779000
_diffrn_orient_matrix_UB_12      0.0009374000
_diffrn_orient_matrix_UB_13      0.0422031000
_diffrn_orient_matrix_UB_21      0.0049893000
_diffrn_orient_matrix_UB_22      0.0692927000
_diffrn_orient_matrix_UB_23      0.0032400000
_diffrn_orient_matrix_UB_31      -0.1377465000
_diffrn_orient_matrix_UB_32      -0.0106058000
_diffrn_orient_matrix_UB_33      -0.0548183000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13477
_reflns_number_total             16174
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         16174
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.024
_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)+(0.0840P)²+1.5351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F18) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F13) \\sim Ueq,
Uanis(F6) \\sim Ueq, Uanis(F6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F11A) = Uanis(F11)
Uanis(C67A) = Uanis(C67)
Uanis(C15A) = Uanis(C15)
Uanis(C11A) = Uanis(C11) = Uanis(C62B) = Uanis(C62A)
Uanis(C12A) = Uanis(C12)
Uanis(C16A) = Uanis(C16)
3. Others
 Sof(F1A)=Sof(F3A)=Sof(B1A)=Sof(F4A)=Sof(F2A)=1-FVAR(1)
 Sof(F4)=Sof(F1)=Sof(B1)=Sof(F3)=Sof(F2)=FVAR(1)
 Sof(F10A)=Sof(F9A)=Sof(F11A)=1-FVAR(2)
 Sof(F9)=Sof(F10)=Sof(F11)=FVAR(2)
 Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=
 Sof(H66A)=Sof(C67A)=Sof(H67A)=1-FVAR(3)
 Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=
 Sof(C67)=Sof(H67)=FVAR(3)
 Sof(C16A)=Sof(H16A)=Sof(C12A)=Sof(H12A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(H13A)=1-FVAR(4)
 Sof(C16)=Sof(H16)=Sof(C12)=Sof(H12)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=
 Sof(C13)=Sof(H13)=FVAR(4)
 Sof(C11A)=1-FVAR(5)
 Sof(C11)=FVAR(5)
 Sof(C62B)=1-FVAR(6)
 Sof(C62A)=FVAR(6)
4.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C33(H33), C54(H54), C7(H7), C28(H28), C29(H29), C42(H42), C8(H8),
 C3(H3), C48(H48), C2(H2A), C38(H38), C44(H44), C22(H22), C41(H41), C40(H40),
 C47(H47), C60(H60), C39(H39), C69(H69), C16(H16), C73(H73), C71(H71), C70(H70),
  C59(H59), C45(H45), C18(H18), C46(H46), C72(H72), C12(H12), C21(H21),
 C19(H19), C20(H20), C15(H15), C14(H14), C13(H13), C63(H63), C64(H64), C65(H65),
  C66(H66), C67(H67), C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A),
 C67A(H67A), C16A(H16A), C12A(H12A), C15A(H15A), C14A(H14A), C13A(H13A)
4.b Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C51(H51A,H51B,
 H51C), C26(H26A,H26B,H26C), C77(H77A,H77B,H77C), C52(H52A,H52B,H52C), C25(H25A,
 H25B,H25C), C49(H49A,H49B,H49C), C23(H23A,H23B,H23C), C50(H50A,H50B,H50C),
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
N5 N 0.22870(15) 0.10035(6) 0.56715(5) 0.0230(2) Uani 1 1 d . . . . .
N6 N 0.50884(16) 0.11530(6) 0.63765(6) 0.0246(3) Uani 1 1 d . . . . .
F4 F 0.7320(12) -0.0318(4) 0.8803(4) 0.084(3) Uani 0.507(5) 1 d . . P A 1
F7 F -0.346(3) 0.1418(3) 0.4692(8) 0.047(3) Uani 0.45(4) 1 d . . . B 2
N4 N 0.16569(16) 0.08497(6) 0.30461(5) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.81993(17) 0.10604(7) 0.98037(6) 0.0299(3) Uani 1 1 d . . . . .
N3 N -0.11278(17) 0.08383(7) 0.23781(6) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.54284(18) 0.11673(8) 0.91830(6) 0.0380(3) Uani 1 1 d . . . . .
C35 C 0.14408(18) 0.14562(7) 0.33592(6) 0.0217(3) Uani 1 1 d . . . . .
F12 F -0.0700(3) 0.06399(9) 0.78668(8) 0.0842(5) Uani 1 1 d . . . . .
C27 C -0.14036(18) 0.14170(7) 0.27337(6) 0.0245(3) Uani 1 1 d . . . . .
C74 C 0.33640(18) 0.20102(7) 0.62981(7) 0.0238(3) Uani 1 1 d . . . . .
C36 C -0.01175(17) 0.17039(7) 0.32132(6) 0.0222(3) Uani 1 1 d . . . . .
C34 C 0.26984(18) 0.17700(7) 0.37913(7) 0.0247(3) Uani 1 1 d . . . . .
H34 H 0.369670 0.158912 0.389887 0.030 Uiso 1 1 calc R U . . .
C53 C 0.20443(18) 0.16340(7) 0.58877(6) 0.0228(3) Uani 1 1 d . . . . .
C32 C 0.10210(18) 0.26197(7) 0.39587(7) 0.0249(3) Uani 1 1 d . . . . .
C61 C 0.49196(19) 0.18009(7) 0.65217(7) 0.0261(3) Uani 1 1 d . . . . .
C31 C -0.03928(18) 0.22725(7) 0.35574(7) 0.0239(3) Uani 1 1 d . . . . .
C33 C 0.25010(18) 0.23596(7) 0.40731(7) 0.0257(3) Uani 1 1 d . . . . .
H33 H 0.341277 0.258526 0.435031 0.031 Uiso 1 1 calc R U . . .
C54 C 0.05727(19) 0.18535(7) 0.56942(7) 0.0274(3) Uani 1 1 d . . . . .
H54 H -0.022764 0.161236 0.538559 0.033 Uiso 1 1 calc R U . . .
C7 C 0.90607(19) 0.23965(7) 1.10606(7) 0.0278(3) Uani 1 1 d . . . . .
H7 H 0.997883 0.257490 1.136006 0.033 Uiso 1 1 calc R U . . .
C37 C -0.26926(18) 0.29316(7) 0.39377(8) 0.0293(3) Uani 1 1 d . . . . .
C28 C -0.28666(19) 0.16737(8) 0.26118(7) 0.0296(3) Uani 1 1 d . . . . .
H28 H -0.364163 0.150538 0.226368 0.036 Uiso 1 1 calc R U . . .
C6 C 0.75683(19) 0.26677(7) 1.10275(7) 0.0265(3) Uani 1 1 d . . . . .
C1 C 0.5163(2) 0.16908(8) 0.96322(7) 0.0299(3) Uani 1 1 d . . . . .
C9 C 0.79962(19) 0.16225(7) 1.02125(7) 0.0261(3) Uani 1 1 d . . . . .
C43 C 0.10689(18) 0.32850(7) 0.41772(8) 0.0287(3) Uani 1 1 d . . . . .
C17 C 0.75978(19) 0.32672(8) 1.14260(8) 0.0309(3) Uani 1 1 d . . . . .
C29 C -0.32237(19) 0.21853(8) 0.30004(8) 0.0308(3) Uani 1 1 d . . . . .
H29 H -0.429576 0.233675 0.293139 0.037 Uiso 1 1 calc R U . . .
C57 C 0.31228(19) 0.26337(7) 0.64900(7) 0.0277(3) Uani 1 1 d . . . . .
C42 C -0.25785(19) 0.28576(8) 0.45381(8) 0.0317(3) Uani 1 1 d . . . . .
H42 H -0.202606 0.253238 0.465780 0.038 Uiso 1 1 calc R U . . .
C30 C -0.20644(19) 0.24763(7) 0.34809(7) 0.0269(3) Uani 1 1 d . . . . .
C10 C 0.64407(19) 0.18907(7) 1.01350(7) 0.0265(3) Uani 1 1 d . . . . .
C8 C 0.9267(2) 0.18651(7) 1.06660(7) 0.0279(3) Uani 1 1 d . . . . .
H8 H 1.028442 0.167531 1.071404 0.033 Uiso 1 1 calc R U . . .
C5 C 0.61601(19) 0.23990(7) 1.05804(7) 0.0265(3) Uani 1 1 d . . . . .
C4 C 0.4498(2) 0.26157(8) 1.05519(7) 0.0301(3) Uani 1 1 d . . . . .
C55 C 0.0250(2) 0.24339(7) 0.59519(8) 0.0312(3) Uani 1 1 d . . . . .
C3 C 0.3361(2) 0.24183(8) 1.00400(8) 0.0327(3) Uani 1 1 d . . . . .
H3 H 0.230651 0.258814 1.000332 0.039 Uiso 1 1 calc R U . . .
C48 C 0.1367(2) 0.35394(8) 0.47843(8) 0.0342(4) Uani 1 1 d . . . . .
H48 H 0.146813 0.328374 0.507780 0.041 Uiso 1 1 calc R U . . .
C58 C 0.4561(2) 0.30473(8) 0.68022(8) 0.0335(4) Uani 1 1 d . . . . .
C2 C 0.3714(2) 0.19733(8) 0.95707(7) 0.0334(4) Uani 1 1 d . . . . .
H2A H 0.294517 0.186892 0.921077 0.040 Uiso 1 1 calc R U . . .
C78 C 0.6648(2) 0.10306(8) 0.60838(8) 0.0323(3) Uani 1 1 d . . . . .
H78A H 0.671831 0.125578 0.574962 0.048 Uiso 1 1 calc R U . . .
H78B H 0.659028 0.059370 0.593076 0.048 Uiso 1 1 calc R U . . .
H78C H 0.766860 0.116104 0.637714 0.048 Uiso 1 1 calc R U . . .
C75 C 0.0886(2) 0.05667(7) 0.57992(9) 0.0343(4) Uani 1 1 d . . . . .
H75A H 0.073725 0.065215 0.622745 0.051 Uiso 1 1 calc R U . . .
H75B H 0.117989 0.015135 0.569515 0.051 Uiso 1 1 calc R U . . .
H75C H -0.018587 0.060727 0.555956 0.051 Uiso 1 1 calc R U . . .
C38 C -0.3554(2) 0.34021(8) 0.37664(9) 0.0370(4) Uani 1 1 d . . . . .
H38 H -0.367839 0.344973 0.335673 0.044 Uiso 1 1 calc R U . . .
F8 F -0.347(5) 0.0416(10) 0.4651(17) 0.051(7) Uani 0.25(4) 1 d . U . B 2
C76 C 0.2557(2) 0.08945(9) 0.50253(7) 0.0351(4) Uani 1 1 d . . . . .
H76A H 0.150837 0.095147 0.478175 0.053 Uiso 1 1 calc R U . . .
H76B H 0.282702 0.047756 0.490971 0.053 Uiso 1 1 calc R U . . .
H76C H 0.351334 0.118247 0.495816 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3884(9) 0.3044(6) 1.1038(6) 0.0268(10) Uani 0.52(4) 1 d . . P C 2
C44 C 0.0957(2) 0.36694(8) 0.37552(9) 0.0377(4) Uani 1 1 d . . . . .
H44 H 0.075720 0.349984 0.333935 0.045 Uiso 1 1 calc R U . . .
C51 C 0.1576(3) 0.03919(8) 0.34469(7) 0.0369(4) Uani 1 1 d . . . . .
H51A H 0.260791 0.046764 0.373899 0.055 Uiso 1 1 calc R U . . .
H51B H 0.151290 -0.001622 0.320717 0.055 Uiso 1 1 calc R U . . .
H51C H 0.055270 0.042109 0.366017 0.055 Uiso 1 1 calc R U . . .
C68 C 0.46179(19) 0.37229(8) 0.68673(9) 0.0365(4) Uani 1 1 d . . . . .
F9 F 0.0616(4) 0.11094(14) 0.72024(9) 0.0880(9) Uani 0.776(4) 1 d . . P D 1
C22 C 0.8049(2) 0.33282(9) 1.20414(8) 0.0365(4) Uani 1 1 d . . . . .
H22 H 0.826867 0.298109 1.221357 0.044 Uiso 1 1 calc R U . . .
C41 C -0.3264(2) 0.32547(9) 0.49636(9) 0.0378(4) Uani 1 1 d . . . . .
H41 H -0.318342 0.319924 0.537115 0.045 Uiso 1 1 calc R U . . .
C40 C -0.4068(2) 0.37328(9) 0.47913(10) 0.0410(4) Uani 1 1 d . . . . .
H40 H -0.450631 0.401225 0.508296 0.049 Uiso 1 1 calc R U . . .
F10 F 0.1468(3) 0.13560(16) 0.81905(11) 0.0856(9) Uani 0.776(4) 1 d . . P D 1
C47 C 0.1518(2) 0.41684(9) 0.49626(10) 0.0432(4) Uani 1 1 d . . . . .
H47 H 0.169776 0.433923 0.537823 0.052 Uiso 1 1 calc R U . . .
C60 C 0.6208(2) 0.21976(8) 0.68697(8) 0.0365(4) Uani 1 1 d . . . . .
H60 H 0.720852 0.204994 0.703143 0.044 Uiso 1 1 calc R U . . .
C39 C -0.4228(2) 0.38008(8) 0.41942(10) 0.0423(4) Uani 1 1 d . . . . .
H39 H -0.480271 0.412179 0.407533 0.051 Uiso 1 1 calc R U . . .
C69 C 0.4364(2) 0.39846(8) 0.63590(10) 0.0394(4) Uani 1 1 d . . . . .
H69 H 0.402800 0.373188 0.597875 0.047 Uiso 1 1 calc R U . . .
C26 C 0.9716(2) 0.11154(10) 0.94680(8) 0.0382(4) Uani 1 1 d . . . . .
H26A H 0.971434 0.147817 0.927888 0.057 Uiso 1 1 calc R U . . .
H26B H 0.966924 0.075347 0.915727 0.057 Uiso 1 1 calc R U . . .
H26C H 1.076895 0.115091 0.974566 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3929(7) 0.2798(3) 1.1651(3) 0.0339(9) Uani 0.77(2) 1 d . . P C 1
H16 H 0.450812 0.246077 1.172079 0.041 Uiso 0.77(2) 1 calc R U P C 1
C73 C 0.5086(2) 0.40994(9) 0.74256(10) 0.0437(5) Uani 1 1 d . . . . .
H73 H 0.526069 0.392654 0.777871 0.052 Uiso 1 1 calc R U . . .
F11 F -0.0988(3) 0.16313(13) 0.78397(14) 0.0825(8) Uani 0.776(4) 1 d . . P D 1
C71 C 0.5064(2) 0.49890(9) 0.69527(11) 0.0474(5) Uani 1 1 d . . . . .
H71 H 0.522367 0.541863 0.698118 0.057 Uiso 1 1 calc R U . . .
C77 C 0.4968(3) 0.08484(9) 0.69050(8) 0.0402(4) Uani 1 1 d . . . . .
H77A H 0.599217 0.098844 0.719475 0.060 Uiso 1 1 calc R U . . .
H77B H 0.489260 0.040691 0.677628 0.060 Uiso 1 1 calc R U . . .
H77C H 0.393947 0.094809 0.709406 0.060 Uiso 1 1 calc R U . . .
C52 C 0.3207(2) 0.08327(10) 0.27234(9) 0.0435(4) Uani 1 1 d . . . . .
H52A H 0.324783 0.115185 0.247534 0.065 Uiso 1 1 calc R U . . .
H52B H 0.315971 0.043447 0.246586 0.065 Uiso 1 1 calc R U . . .
H52C H 0.423777 0.090057 0.301553 0.065 Uiso 1 1 calc R U . . .
C70 C 0.4596(2) 0.46165(9) 0.63991(11) 0.0449(5) Uani 1 1 d . . . . .
H70 H 0.443332 0.479080 0.604639 0.054 Uiso 1 1 calc R U . . .
C59 C 0.6050(2) 0.28218(9) 0.69873(9) 0.0408(4) Uani 1 1 d . . . . .
H59 H 0.699218 0.309609 0.719984 0.049 Uiso 1 1 calc R U . . .
B2 B -0.3149(2) 0.08515(9) 0.43358(8) 0.0264(3) Uani 1 1 d . . . . .
C25 C 0.8201(3) 0.05351(9) 1.01268(9) 0.0473(5) Uani 1 1 d . . . . .
H25A H 0.922915 0.059405 1.041939 0.071 Uiso 1 1 calc R U . . .
H25B H 0.820353 0.015996 0.983746 0.071 Uiso 1 1 calc R U . . .
H25C H 0.717060 0.050497 1.033670 0.071 Uiso 1 1 calc R U . . .
C49 C -0.2497(2) 0.03416(9) 0.24033(10) 0.0458(5) Uani 1 1 d . . . . .
H49A H -0.267693 0.033200 0.282331 0.069 Uiso 1 1 calc R U . . .
H49B H -0.215202 -0.004821 0.222186 0.069 Uiso 1 1 calc R U . . .
H49C H -0.356707 0.041193 0.218149 0.069 Uiso 1 1 calc R U . . .
C45 C 0.1133(3) 0.42958(9) 0.39321(11) 0.0466(5) Uani 1 1 d . . . . .
H45 H 0.106476 0.455240 0.363848 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7294(3) 0.37832(9) 1.11837(10) 0.0442(4) Uani 1 1 d . . . . .
H18 H 0.699112 0.374718 1.076302 0.053 Uiso 1 1 calc R U . . .
C46 C 0.1408(2) 0.45474(8) 0.45380(11) 0.0466(5) Uani 1 1 d . . . . .
H46 H 0.152135 0.497637 0.466159 0.056 Uiso 1 1 calc R U . . .
C72 C 0.5295(2) 0.47315(9) 0.74625(11) 0.0479(5) Uani 1 1 d . . . . .
H72 H 0.560095 0.498663 0.784297 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3016(7) 0.3488(3) 1.1015(3) 0.0376(10) Uani 0.77(2) 1 d . . P C 1
H12 H 0.298506 0.362370 1.063955 0.045 Uiso 0.77(2) 1 calc R U P C 1
C21 C 0.8182(2) 0.38996(10) 1.24082(10) 0.0475(5) Uani 1 1 d . . . . .
H21 H 0.848700 0.393936 1.282915 0.057 Uiso 1 1 calc R U . . .
F1 F 0.6746(7) -0.09003(19) 0.95301(13) 0.0844(17) Uani 0.507(5) 1 d . . P A 1
F6 F -0.204(5) 0.0837(5) 0.3918(13) 0.066(8) Uani 0.23(2) 1 d . U . B 1
C23 C 0.4028(2) 0.06609(10) 0.91198(11) 0.0541(6) Uani 1 1 d . . . . .
H23A H 0.378179 0.058852 0.951930 0.081 Uiso 1 1 calc R U . . .
H23B H 0.438176 0.029199 0.889429 0.081 Uiso 1 1 calc R U . . .
H23C H 0.299345 0.076620 0.890395 0.081 Uiso 1 1 calc R U . . .
C19 C 0.7427(3) 0.43485(10) 1.15488(13) 0.0562(6) Uani 1 1 d . . . . .
H19 H 0.721211 0.469650 1.137762 0.067 Uiso 1 1 calc R U . . .
B1 B 0.6502(19) -0.0870(10) 0.8933(7) 0.032(4) Uani 0.507(5) 1 d . . P A 1
F3 F 0.6114(6) -0.13059(15) 0.84558(11) 0.0652(12) Uani 0.507(5) 1 d . . P A 2
C20 C 0.7871(3) 0.44072(10) 1.21599(12) 0.0558(6) Uani 1 1 d . . . . .
H20 H 0.796195 0.479502 1.240974 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3262(6) 0.3119(3) 1.2122(3) 0.0430(12) Uani 0.77(2) 1 d . . P C 1
H15 H 0.335850 0.299447 1.250288 0.052 Uiso 0.77(2) 1 calc R U P C 1
C50 C -0.0842(3) 0.08892(13) 0.17495(8) 0.0526(6) Uani 1 1 d . . . . .
H50A H -0.188771 0.099426 0.154035 0.079 Uiso 1 1 calc R U . . .
H50B H -0.056014 0.049964 0.154197 0.079 Uiso 1 1 calc R U . . .
H50C H 0.011214 0.120742 0.175159 0.079 Uiso 1 1 calc R U . . .
C14 C 0.2447(7) 0.3626(4) 1.2048(4) 0.0430(15) Uani 0.77(2) 1 d . . P C 1
H14 H 0.198126 0.384660 1.237631 0.052 Uiso 0.77(2) 1 calc R U P C 1
C13 C 0.2316(10) 0.3806(4) 1.1491(4) 0.0438(18) Uani 0.77(2) 1 d . . P C 1
H13 H 0.174568 0.414966 1.143491 0.053 Uiso 0.77(2) 1 calc R U P C 1
C24 C 0.5759(3) 0.13366(14) 0.86008(9) 0.0605(7) Uani 1 1 d . . . . .
H24A H 0.472287 0.147215 0.841601 0.091 Uiso 1 1 calc R U . . .
H24B H 0.606531 0.098331 0.833539 0.091 Uiso 1 1 calc R U . . .
H24C H 0.670925 0.166718 0.866316 0.091 Uiso 1 1 calc R U . . .
B3 B 0.0134(3) 0.11936(13) 0.77633(10) 0.0461(5) Uani 1 1 d . . . . .
F2 F 0.4828(4) -0.09147(17) 0.8741(2) 0.0801(14) Uani 0.507(5) 1 d . . P A 1
F13 F -0.320(3) 0.0773(5) 0.3712(2) 0.087(4) Uani 0.43(2) 1 d . U . B 3
F6A F -0.1418(11) 0.0919(4) 0.4277(14) 0.057(5) Uani 0.41(3) 1 d . U . B 2
F8A F -0.411(2) 0.0322(3) 0.4427(9) 0.058(3) Uani 0.57(4) 1 d . U . B 3
F7A F -0.3888(9) 0.1350(6) 0.4509(9) 0.0461(18) Uani 0.53(4) 1 d . . . B 1
F1A F 0.6930(9) -0.0302(3) 0.8727(3) 0.0461(13) Uani 0.493(5) 1 d . . P A 2
F3A F 0.5043(5) -0.0739(2) 0.9231(2) 0.0833(18) Uani 0.493(5) 1 d . . P A 2
B1A B 0.645(2) -0.0814(10) 0.8924(6) 0.031(4) Uani 0.493(5) 1 d . . P A 2
F4A F 0.7761(4) -0.09240(13) 0.93140(15) 0.0508(10) Uani 0.493(5) 1 d . . P A 2
F2A F 0.7189(6) -0.13547(17) 0.8626(2) 0.0755(14) Uani 0.493(5) 1 d . . P A 1
F10A F 0.0655(15) 0.1606(5) 0.8270(3) 0.082(3) Uani 0.224(4) 1 d . . P D 2
F9A F 0.1651(10) 0.1109(4) 0.7491(4) 0.067(2) Uani 0.224(4) 1 d . . P D 2
F11A F -0.1040(11) 0.1385(5) 0.7458(5) 0.0825(8) Uani 0.224(4) 1 d . . P D 2
H5 H 0.365(4) 0.0985(14) 0.5960(13) 0.069(8) Uiso 1 1 d . . . . .
H4 H 0.027(4) 0.0771(14) 0.2667(13) 0.070(9) Uiso 1 1 d . . . . .
H2 H 0.692(4) 0.0997(15) 0.9492(14) 0.084(10) Uiso 1 1 d . . . . .
F15 F -0.157(2) 0.0871(7) 0.4610(12) 0.068(8) Uani 0.38(3) 1 d . U . B 3
F14 F -0.4447(12) 0.0424(8) 0.4078(10) 0.067(7) Uani 0.179(16) 1 d . U . B 1
F17 F -0.409(2) 0.0834(7) 0.3819(6) 0.091(5) Uani 0.337(18) 1 d . U . B 2
F18 F -0.234(4) 0.0673(7) 0.4849(3) 0.059(6) Uani 0.237(17) 1 d . U . B 1
C63 C -0.0124(18) 0.3742(6) 0.6581(7) 0.032(2) Uani 0.36(2) 1 d . . P E 1
H63 H -0.032342 0.370826 0.615718 0.039 Uiso 0.36(2) 1 calc R U P E 1
C64 C -0.0809(11) 0.4199(4) 0.6960(8) 0.032(2) Uani 0.36(2) 1 d . . P E 1
H64 H -0.147544 0.447152 0.679084 0.038 Uiso 0.36(2) 1 calc R U P E 1
C65 C -0.0511(14) 0.4249(5) 0.7576(8) 0.038(3) Uani 0.36(2) 1 d . . P E 1
H65 H -0.095298 0.456200 0.783002 0.046 Uiso 0.36(2) 1 calc R U P E 1
C66 C 0.0414(15) 0.3851(6) 0.7821(8) 0.042(3) Uani 0.36(2) 1 d . . P E 1
H66 H 0.061067 0.388377 0.824532 0.051 Uiso 0.36(2) 1 calc R U P E 1
C67 C 0.109(2) 0.3384(9) 0.7437(8) 0.0370(16) Uani 0.36(2) 1 d . . P E 1
H67 H 0.171396 0.310204 0.761035 0.044 Uiso 0.36(2) 1 calc R U P E 1
C62A C 0.0839(5) 0.3366(3) 0.6661(4) 0.0268(10) Uani 0.66(2) 1 d . . P E 2
C56A C 0.1445(2) 0.28177(7) 0.63607(8) 0.0310(3) Uani 1 1 d . . . . .
H55 H -0.086(3) 0.2551(10) 0.5864(10) 0.039(6) Uiso 1 1 d . . . . .
C63A C -0.0152(9) 0.3732(3) 0.6362(5) 0.0322(14) Uani 0.64(2) 1 d . . P E 2
H63A H -0.032266 0.366172 0.593545 0.055(12) Uiso 0.64(2) 1 calc R . P E 2
C64A C -0.0892(8) 0.4200(2) 0.6691(6) 0.0404(17) Uani 0.64(2) 1 d . . P E 2
H64A H -0.158628 0.444345 0.648890 0.042(9) Uiso 0.64(2) 1 calc R . P E 2
C65A C -0.0609(7) 0.4306(3) 0.7307(6) 0.0426(19) Uani 0.64(2) 1 d . . P E 2
H65A H -0.110242 0.462671 0.753099 0.059(12) Uiso 0.64(2) 1 calc R . P E 2
C66A C 0.0381(10) 0.3952(4) 0.7602(5) 0.0470(17) Uani 0.64(2) 1 d . . P E 2
H66A H 0.057548 0.403473 0.802874 0.062(18) Uiso 0.64(2) 1 calc R . P E 2
C67A C 0.1095(11) 0.3480(5) 0.7289(5) 0.0370(16) Uani 0.64(2) 1 d . . P E 2
H67A H 0.175859 0.323313 0.749816 0.040(9) Uiso 0.64(2) 1 calc R . P E 2
C16A C 0.393(3) 0.2873(12) 1.1520(10) 0.0339(9) Uani 0.23(2) 1 d . . P C 2
H16A H 0.446318 0.252750 1.159425 0.07(4) Uiso 0.23(2) 1 calc R . P C 2
C12A C 0.304(3) 0.3545(10) 1.0854(10) 0.0376(10) Uani 0.23(2) 1 d . . P C 2
H12A H 0.298530 0.362042 1.045248 0.020(18) Uiso 0.23(2) 1 calc R . P C 2
C15A C 0.306(2) 0.3253(11) 1.1994(9) 0.0430(12) Uani 0.23(2) 1 d . . P C 2
H15A H 0.298257 0.314252 1.237823 0.14(8) Uiso 0.23(2) 1 calc R . P C 2
C14A C 0.240(2) 0.3764(9) 1.1850(14) 0.040(5) Uani 0.23(2) 1 d . . P C 2
H14A H 0.197454 0.402817 1.215713 0.03(2) Uiso 0.23(2) 1 calc R . P C 2
C13A C 0.233(4) 0.3904(15) 1.1300(17) 0.051(7) Uani 0.23(2) 1 d . . P C 2
H13A H 0.180450 0.424756 1.121512 0.04(2) Uiso 0.23(2) 1 calc R . P C 2
C11A C 0.3810(9) 0.2934(6) 1.1099(6) 0.0268(10) Uani 0.48(4) 1 d . . P C 1
C62B C 0.0860(10) 0.3335(5) 0.6837(7) 0.0268(10) Uani 0.34(2) 1 d . . P E 1


_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
N5 C53 1.4579(19) . ?
N5 C75 1.480(2) . ?
N5 C76 1.4860(19) . ?
N5 H5 1.21(3) . ?
N6 C61 1.460(2) . ?
N6 C78 1.478(2) . ?
N6 C77 1.480(2) . ?
N6 H5 1.38(3) . ?
F4 B1 1.42(2) . ?
F7 B2 1.446(7) . ?
N4 C35 1.4632(19) . ?
N4 C51 1.479(2) . ?
N4 C52 1.481(2) . ?
N4 H4 1.30(3) . ?
N2 C9 1.471(2) . ?
N2 C26 1.480(2) . ?
N2 C25 1.486(2) . ?
N2 H2 1.16(3) . ?
N3 C27 1.461(2) . ?
N3 C49 1.480(2) . ?
N3 C50 1.486(2) . ?
N3 H4 1.26(3) . ?
N1 C1 1.471(2) . ?
N1 C23 1.478(3) . ?
N1 C24 1.471(3) . ?
N1 H2 1.43(3) . ?
C35 C36 1.4299(19) . ?
C35 C34 1.373(2) . ?
F12 B3 1.409(3) . ?
C27 C36 1.4322(19) . ?
C27 C28 1.364(2) . ?
C74 C53 1.428(2) . ?
C74 C61 1.433(2) . ?
C74 C57 1.433(2) . ?
C36 C31 1.431(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.403(2) . ?
C53 C54 1.366(2) . ?
C32 C31 1.4395(19) . ?
C32 C33 1.377(2) . ?
C32 C43 1.490(2) . ?
C61 C60 1.370(2) . ?
C31 C30 1.440(2) . ?
C33 H33 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.396(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.378(2) . ?
C7 C8 1.403(2) . ?
C37 C42 1.395(3) . ?
C37 C30 1.489(2) . ?
C37 C38 1.398(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(3) . ?
C6 C17 1.490(2) . ?
C6 C5 1.439(2) . ?
C1 C10 1.427(2) . ?
C1 C2 1.367(2) . ?
C9 C10 1.427(2) . ?
C9 C8 1.366(2) . ?
C43 C48 1.391(3) . ?
C43 C44 1.392(2) . ?
C17 C22 1.389(3) . ?
C17 C18 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(2) . ?
C57 C58 1.436(2) . ?
C57 C56A 1.441(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(3) . ?
C10 C5 1.445(2) . ?
C8 H8 0.9500 . ?
C5 C4 1.440(2) . ?
C4 C3 1.378(2) . ?
C4 C11 1.491(9) . ?
C4 C11A 1.505(11) . ?
C55 C56A 1.376(2) . ?
C55 H55 0.95(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.405(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.393(3) . ?
C58 C68 1.494(2) . ?
C58 C59 1.379(2) . ?
C2 H2A 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.392(3) . ?
F8 B2 1.318(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C11 C16A 1.22(3) . ?
C11 C12A 1.46(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C68 C69 1.384(3) . ?
C68 C73 1.398(3) . ?
F9 B3 1.352(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.398(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.383(3) . ?
F10 B3 1.337(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.387(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.403(3) . ?
C39 H39 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.398(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.367(8) . ?
C16 C11A 1.333(18) . ?
C73 H73 0.9500 . ?
C73 C72 1.399(3) . ?
F11 B3 1.387(3) . ?
C71 H71 0.9500 . ?
C71 C70 1.385(3) . ?
C71 C72 1.380(4) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C70 H70 0.9500 . ?
C59 H59 0.9500 . ?
B2 F6 1.343(8) . ?
B2 F13 1.393(5) . ?
B2 F6A 1.376(6) . ?
B2 F8A 1.398(8) . ?
B2 F7A 1.334(12) . ?
B2 F15 1.328(6) . ?
B2 F14 1.344(10) . ?
B2 F17 1.317(7) . ?
B2 F18 1.407(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C46 H46 0.9500 . ?
C72 H72 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.386(10) . ?
C12 C11A 1.478(14) . ?
C21 H21 0.9500 . ?
C21 C20 1.384(4) . ?
F1 B1 1.364(17) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
B1 F2 1.335(16) . ?
B1 F2A 1.38(2) . ?
F3 B1A 1.387(14) . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.385(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.388(7) . ?
C13 H13 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
B3 F10A 1.354(8) . ?
B3 F9A 1.410(7) . ?
B3 F11A 1.254(9) . ?
F1A B1A 1.33(2) . ?
F3A B1A 1.375(17) . ?
B1A F4A 1.362(19) . ?
C63 H63 0.9500 . ?
C63 C64 1.412(16) . ?
C63 C62B 1.414(17) . ?
C64 H64 0.9500 . ?
C64 C65 1.379(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.362(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.43(2) . ?
C67 H67 0.9500 . ?
C67 C62B 1.34(2) . ?
C62A C56A 1.454(4) . ?
C62A C63A 1.397(12) . ?
C62A C67A 1.397(14) . ?
C56A C62B 1.588(12) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.397(10) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.372(7) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.373(9) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.378(12) . ?
C67A H67A 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.52(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.39(4) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.38(2) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.33(2) . ?
C13A H13A 0.9500 . ?

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
C53 N5 C75 112.48(12) . . ?
C53 N5 C76 112.27(12) . . ?
C53 N5 H5 99.3(14) . . ?
C75 N5 C76 111.52(13) . . ?
C75 N5 H5 113.1(15) . . ?
C76 N5 H5 107.6(14) . . ?
C61 N6 C78 112.99(13) . . ?
C61 N6 C77 112.02(13) . . ?
C61 N6 H5 97.9(12) . . ?
C78 N6 C77 111.64(13) . . ?
C78 N6 H5 109.7(12) . . ?
C77 N6 H5 111.9(13) . . ?
C35 N4 C51 112.07(12) . . ?
C35 N4 C52 113.90(13) . . ?
C35 N4 H4 97.4(13) . . ?
C51 N4 C52 111.48(15) . . ?
C51 N4 H4 110.6(14) . . ?
C52 N4 H4 110.6(13) . . ?
C9 N2 C26 113.63(14) . . ?
C9 N2 C25 111.11(13) . . ?
C9 N2 H2 100.2(16) . . ?
C26 N2 C25 111.37(16) . . ?
C26 N2 H2 112.1(17) . . ?
C25 N2 H2 107.7(17) . . ?
C27 N3 C49 112.60(13) . . ?
C27 N3 C50 112.75(15) . . ?
C27 N3 H4 97.7(14) . . ?
C49 N3 C50 111.88(16) . . ?
C49 N3 H4 111.6(14) . . ?
C50 N3 H4 109.5(14) . . ?
C1 N1 C23 112.24(14) . . ?
C1 N1 C24 112.84(18) . . ?
C1 N1 H2 98.2(13) . . ?
C23 N1 H2 108.1(14) . . ?
C24 N1 C23 112.29(18) . . ?
C24 N1 H2 112.3(14) . . ?
C36 C35 N4 118.45(12) . . ?
C34 C35 N4 120.23(13) . . ?
C34 C35 C36 121.30(14) . . ?
C36 C27 N3 118.67(13) . . ?
C28 C27 N3 120.32(13) . . ?
C28 C27 C36 121.01(15) . . ?
C53 C74 C61 123.67(14) . . ?
C53 C74 C57 117.92(13) . . ?
C61 C74 C57 118.41(13) . . ?
C35 C36 C27 123.33(14) . . ?
C35 C36 C31 118.32(12) . . ?
C31 C36 C27 118.34(13) . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.61(13) . . ?
C33 C34 H34 120.2 . . ?
C74 C53 N5 118.86(12) . . ?
C54 C53 N5 119.74(13) . . ?
C54 C53 C74 121.40(14) . . ?
C31 C32 C43 122.21(13) . . ?
C33 C32 C31 119.50(14) . . ?
C33 C32 C43 117.49(13) . . ?
C74 C61 N6 118.37(13) . . ?
C60 C61 N6 120.79(14) . . ?
C60 C61 C74 120.84(15) . . ?
C36 C31 C32 118.53(13) . . ?
C36 C31 C30 118.60(13) . . ?
C32 C31 C30 122.86(14) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.75(13) . . ?
C32 C33 H33 119.1 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.72(14) . . ?
C55 C54 H54 120.1 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.08(13) . . ?
C8 C7 H7 119.0 . . ?
C42 C37 C30 119.95(14) . . ?
C42 C37 C38 118.84(17) . . ?
C38 C37 C30 120.91(16) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.87(14) . . ?
C29 C28 H28 120.1 . . ?
C7 C6 C17 116.36(13) . . ?
C7 C6 C5 119.58(14) . . ?
C5 C6 C17 123.75(14) . . ?
C10 C1 N1 118.51(14) . . ?
C2 C1 N1 120.49(14) . . ?
C2 C1 C10 121.00(15) . . ?
C10 C9 N2 118.76(13) . . ?
C8 C9 N2 119.68(14) . . ?
C8 C9 C10 121.53(14) . . ?
C48 C43 C32 122.36(15) . . ?
C48 C43 C44 118.89(16) . . ?
C44 C43 C32 118.52(16) . . ?
C22 C17 C6 120.36(16) . . ?
C22 C17 C18 118.88(17) . . ?
C18 C17 C6 120.60(16) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 121.94(14) . . ?
C30 C29 H29 119.0 . . ?
C74 C57 C58 118.64(14) . . ?
C74 C57 C56A 118.49(13) . . ?
C58 C57 C56A 122.87(15) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.76(16) . . ?
C41 C42 H42 119.6 . . ?
C31 C30 C37 123.09(13) . . ?
C29 C30 C31 118.76(15) . . ?
C29 C30 C37 117.66(14) . . ?
C1 C10 C5 118.28(14) . . ?
C9 C10 C1 123.24(15) . . ?
C9 C10 C5 118.46(13) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.61(14) . . ?
C9 C8 H8 120.2 . . ?
C6 C5 C10 118.11(14) . . ?
C6 C5 C4 123.25(14) . . ?
C4 C5 C10 118.64(13) . . ?
C5 C4 C11 125.2(4) . . ?
C5 C4 C11A 122.3(4) . . ?
C3 C4 C5 118.67(15) . . ?
C3 C4 C11 116.2(4) . . ?
C3 C4 C11A 117.7(4) . . ?
C54 C55 H55 118.5(14) . . ?
C56A C55 C54 121.82(14) . . ?
C56A C55 H55 119.5(14) . . ?
C4 C3 H3 119.0 . . ?
C4 C3 C2 122.01(15) . . ?
C2 C3 H3 119.0 . . ?
C43 C48 H48 120.0 . . ?
C43 C48 C47 120.09(18) . . ?
C47 C48 H48 120.0 . . ?
C57 C58 C68 122.91(15) . . ?
C59 C58 C57 119.39(15) . . ?
C59 C58 C68 117.19(14) . . ?
C1 C2 C3 119.98(14) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
N6 C78 H78A 109.5 . . ?
N6 C78 H78B 109.5 . . ?
N6 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N5 C75 H75A 109.5 . . ?
N5 C75 H75B 109.5 . . ?
N5 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.21(18) . . ?
C39 C38 H38 119.9 . . ?
N5 C76 H76A 109.5 . . ?
N5 C76 H76B 109.5 . . ?
N5 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C16A C11 C4 114.2(16) . . ?
C16A C11 C12A 128.3(16) . . ?
C12A C11 C4 116.6(14) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.03(19) . . ?
C45 C44 H44 119.5 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C69 C68 C58 119.45(16) . . ?
C69 C68 C73 119.14(18) . . ?
C73 C68 C58 121.12(19) . . ?
C17 C22 H22 119.9 . . ?
C17 C22 C21 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.86(19) . . ?
C40 C41 H41 120.1 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.85(18) . . ?
C39 C40 H40 120.1 . . ?
C48 C47 H47 119.7 . . ?
C46 C47 C48 120.53(19) . . ?
C46 C47 H47 119.7 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.02(15) . . ?
C59 C60 H60 120.0 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.43(17) . . ?
C40 C39 H39 119.8 . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.72(18) . . ?
C70 C69 H69 119.6 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C16 H16 118.3 . . ?
C11A C16 H16 118.3 . . ?
C11A C16 C15 123.5(6) . . ?
C68 C73 H73 120.1 . . ?
C68 C73 C72 119.7(2) . . ?
C72 C73 H73 120.1 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C72 C71 C70 119.54(19) . . ?
N6 C77 H77A 109.5 . . ?
N6 C77 H77B 109.5 . . ?
N6 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.1(2) . . ?
C71 C70 H70 120.0 . . ?
C58 C59 C60 121.65(15) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
F8 B2 F7 107.7(11) . . ?
F8 B2 F6A 108.6(16) . . ?
F8 B2 F17 119(2) . . ?
F6 B2 F14 103.2(17) . . ?
F6 B2 F18 108.4(18) . . ?
F13 B2 F8A 103.1(9) . . ?
F6A B2 F7 105.0(12) . . ?
F7A B2 F6 121.1(6) . . ?
F7A B2 F14 105.4(8) . . ?
F7A B2 F18 108.7(8) . . ?
F15 B2 F13 112.8(16) . . ?
F15 B2 F8A 107.9(16) . . ?
F14 B2 F18 109.5(16) . . ?
F17 B2 F7 103.5(11) . . ?
F17 B2 F6A 111.6(15) . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C49 H49A 109.5 . . ?
N3 C49 H49B 109.5 . . ?
N3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.92(19) . . ?
C46 C45 H45 120.0 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.53(18) . . ?
C45 C46 H46 120.2 . . ?
C73 C72 H72 119.6 . . ?
C71 C72 C73 120.78(19) . . ?
C71 C72 H72 119.6 . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11A 119.2(7) . . ?
C11A C12 H12 120.4 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
F1 B1 F4 112.2(11) . . ?
F1 B1 F2A 107.5(17) . . ?
F2 B1 F4 108.3(17) . . ?
F2 B1 F1 110.8(9) . . ?
F2 B1 F2A 108.8(11) . . ?
F2A B1 F4 109.1(9) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.80(19) . . ?
C19 C20 H20 120.1 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
N3 C50 H50A 109.5 . . ?
N3 C50 H50B 109.5 . . ?
N3 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.3(5) . . ?
C13 C14 H14 120.3 . . ?
C12 C13 C14 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F12 B3 F9A 111.7(4) . . ?
F9 B3 F12 108.8(2) . . ?
F9 B3 F11 111.9(3) . . ?
F10 B3 F12 106.5(2) . . ?
F10 B3 F9 112.8(3) . . ?
F10 B3 F11 108.0(3) . . ?
F11 B3 F12 108.4(2) . . ?
F10A B3 F12 114.0(5) . . ?
F10A B3 F9A 104.5(6) . . ?
F11A B3 F12 101.7(5) . . ?
F11A B3 F10A 109.2(7) . . ?
F11A B3 F9A 116.2(6) . . ?
F1A B1A F3 111.4(11) . . ?
F1A B1A F3A 109.2(16) . . ?
F1A B1A F4A 108.6(10) . . ?
F3A B1A F3 111.3(10) . . ?
F4A B1A F3 108.2(16) . . ?
F4A B1A F3A 108.1(10) . . ?
C64 C63 H63 120.2 . . ?
C64 C63 C62B 119.7(10) . . ?
C62B C63 H63 120.2 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.1(9) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.2(9) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.7(10) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.4 . . ?
C62B C67 C66 121.3(12) . . ?
C62B C67 H67 119.4 . . ?
C63A C62A C56A 123.5(7) . . ?
C63A C62A C67A 119.2(5) . . ?
C67A C62A C56A 116.7(7) . . ?
C57 C56A C62A 125.3(2) . . ?
C57 C56A C62B 117.4(4) . . ?
C55 C56A C57 118.94(15) . . ?
C55 C56A C62A 115.6(2) . . ?
C55 C56A C62B 120.7(4) . . ?
C62A C63A H63A 120.0 . . ?
C62A C63A C64A 120.1(6) . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A H64A 120.2 . . ?
C65A C64A C63A 119.6(5) . . ?
C65A C64A H64A 120.2 . . ?
C64A C65A H65A 119.7 . . ?
C64A C65A C66A 120.5(5) . . ?
C66A C65A H65A 119.7 . . ?
C65A C66A H66A 119.5 . . ?
C65A C66A C67A 121.0(6) . . ?
C67A C66A H66A 119.5 . . ?
C62A C67A H67A 120.2 . . ?
C66A C67A C62A 119.6(6) . . ?
C66A C67A H67A 120.2 . . ?
C11 C16A H16A 122.5 . . ?
C11 C16A C15A 115.0(18) . . ?
C15A C16A H16A 122.5 . . ?
C11 C12A H12A 122.1 . . ?
C13A C12A C11 115.8(15) . . ?
C13A C12A H12A 122.1 . . ?
C16A C15A H15A 121.1 . . ?
C14A C15A C16A 117.9(15) . . ?
C14A C15A H15A 121.1 . . ?
C15A C14A H14A 118.4 . . ?
C13A C14A C15A 123(2) . . ?
C13A C14A H14A 118.4 . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A C12A 119(2) . . ?
C14A C13A H13A 120.3 . . ?
C16 C11A C4 127.9(9) . . ?
C16 C11A C12 117.0(7) . . ?
C12 C11A C4 115.0(11) . . ?
C63 C62B C56A 114.4(12) . . ?
C67 C62B C63 119.0(12) . . ?
C67 C62B C56A 126.3(11) . . ?

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
N5 C53 C54 C55 172.71(15) . . . . ?
N6 C61 C60 C59 177.77(17) . . . . ?
N4 C35 C36 C27 -6.6(2) . . . . ?
N4 C35 C36 C31 174.47(12) . . . . ?
N4 C35 C34 C33 177.80(13) . . . . ?
N2 C9 C10 C1 -8.8(2) . . . . ?
N2 C9 C10 C5 172.61(14) . . . . ?
N2 C9 C8 C7 -179.11(15) . . . . ?
N3 C27 C36 C35 0.7(2) . . . . ?
N3 C27 C36 C31 179.66(13) . . . . ?
N3 C27 C28 C29 171.83(14) . . . . ?
N1 C1 C10 C9 2.4(2) . . . . ?
N1 C1 C10 C5 -178.98(15) . . . . ?
N1 C1 C2 C3 171.47(16) . . . . ?
C35 C36 C31 C32 10.9(2) . . . . ?
C35 C36 C31 C30 -170.01(13) . . . . ?
C35 C34 C33 C32 4.5(2) . . . . ?
C27 C36 C31 C32 -168.12(13) . . . . ?
C27 C36 C31 C30 11.0(2) . . . . ?
C27 C28 C29 C30 5.8(2) . . . . ?
C74 C53 C54 C55 -7.5(2) . . . . ?
C74 C61 C60 C59 -3.1(3) . . . . ?
C74 C57 C58 C68 162.03(17) . . . . ?
C74 C57 C58 C59 -9.5(3) . . . . ?
C74 C57 C56A C55 -14.0(3) . . . . ?
C74 C57 C56A C62A 161.2(5) . . . . ?
C74 C57 C56A C62B 146.5(5) . . . . ?
C36 C35 C34 C33 -3.6(2) . . . . ?
C36 C27 C28 C29 -7.6(2) . . . . ?
C36 C31 C30 C37 158.88(14) . . . . ?
C36 C31 C30 C29 -12.8(2) . . . . ?
C34 C35 C36 C27 174.77(14) . . . . ?
C34 C35 C36 C31 -4.2(2) . . . . ?
C53 C74 C61 N6 -7.1(2) . . . . ?
C53 C74 C61 C60 173.79(16) . . . . ?
C53 C74 C57 C58 -167.66(15) . . . . ?
C53 C74 C57 C56A 12.3(2) . . . . ?
C53 C54 C55 C56A 5.9(3) . . . . ?
C32 C31 C30 C37 -22.0(2) . . . . ?
C32 C31 C30 C29 166.27(15) . . . . ?
C32 C43 C48 C47 175.53(15) . . . . ?
C32 C43 C44 C45 -174.78(16) . . . . ?
C61 C74 C53 N5 -1.1(2) . . . . ?
C61 C74 C53 C54 179.09(15) . . . . ?
C61 C74 C57 C58 11.6(2) . . . . ?
C61 C74 C57 C56A -168.44(15) . . . . ?
C61 C60 C59 C58 5.4(3) . . . . ?
C31 C32 C33 C34 2.4(2) . . . . ?
C31 C32 C43 C48 127.98(16) . . . . ?
C31 C32 C43 C44 -57.6(2) . . . . ?
C33 C32 C31 C36 -10.1(2) . . . . ?
C33 C32 C31 C30 170.80(15) . . . . ?
C33 C32 C43 C48 -62.4(2) . . . . ?
C33 C32 C43 C44 112.04(17) . . . . ?
C54 C55 C56A C57 4.9(3) . . . . ?
C54 C55 C56A C62A -170.7(5) . . . . ?
C54 C55 C56A C62B -154.9(6) . . . . ?
C7 C6 C17 C22 -54.8(2) . . . . ?
C7 C6 C17 C18 120.60(18) . . . . ?
C7 C6 C5 C10 -7.1(2) . . . . ?
C7 C6 C5 C4 173.59(16) . . . . ?
C37 C42 C41 C40 -0.2(2) . . . . ?
C37 C38 C39 C40 -0.6(3) . . . . ?
C28 C27 C36 C35 -179.79(14) . . . . ?
C28 C27 C36 C31 -0.9(2) . . . . ?
C28 C29 C30 C31 4.5(2) . . . . ?
C28 C29 C30 C37 -167.63(15) . . . . ?
C6 C7 C8 C9 3.6(3) . . . . ?
C6 C17 C22 C21 175.90(15) . . . . ?
C6 C17 C18 C19 -175.88(18) . . . . ?
C6 C5 C4 C3 166.31(16) . . . . ?
C6 C5 C4 C11 -13.7(8) . . . . ?
C6 C5 C4 C11A -27.4(7) . . . . ?
C1 C10 C5 C6 -169.28(15) . . . . ?
C1 C10 C5 C4 10.1(2) . . . . ?
C9 C10 C5 C6 9.4(2) . . . . ?
C9 C10 C5 C4 -171.30(15) . . . . ?
C43 C32 C31 C36 159.37(14) . . . . ?
C43 C32 C31 C30 -19.7(2) . . . . ?
C43 C32 C33 C34 -167.55(15) . . . . ?
C43 C48 C47 C46 -1.3(3) . . . . ?
C43 C44 C45 C46 -0.6(3) . . . . ?
C17 C6 C5 C10 166.17(15) . . . . ?
C17 C6 C5 C4 -13.1(3) . . . . ?
C17 C22 C21 C20 -0.2(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C57 C74 C53 N5 178.06(13) . . . . ?
C57 C74 C53 C54 -1.7(2) . . . . ?
C57 C74 C61 N6 173.77(14) . . . . ?
C57 C74 C61 C60 -5.4(2) . . . . ?
C57 C58 C68 C69 -54.9(2) . . . . ?
C57 C58 C68 C73 131.30(19) . . . . ?
C57 C58 C59 C60 1.1(3) . . . . ?
C57 C56A C62B C63 143.6(8) . . . . ?
C57 C56A C62B C67 -42.3(13) . . . . ?
C42 C37 C30 C31 -49.9(2) . . . . ?
C42 C37 C30 C29 121.89(16) . . . . ?
C42 C37 C38 C39 2.2(2) . . . . ?
C42 C41 C40 C39 1.9(3) . . . . ?
C30 C37 C42 C41 -175.58(14) . . . . ?
C30 C37 C38 C39 175.92(15) . . . . ?
C10 C1 C2 C3 -7.8(3) . . . . ?
C10 C9 C8 C7 -1.1(2) . . . . ?
C10 C5 C4 C3 -13.0(2) . . . . ?
C10 C5 C4 C11 167.0(8) . . . . ?
C10 C5 C4 C11A 153.3(7) . . . . ?
C8 C7 C6 C17 -173.12(15) . . . . ?
C8 C7 C6 C5 0.6(3) . . . . ?
C8 C9 C10 C1 173.17(16) . . . . ?
C8 C9 C10 C5 -5.4(2) . . . . ?
C5 C6 C17 C22 131.71(17) . . . . ?
C5 C6 C17 C18 -52.9(2) . . . . ?
C5 C4 C3 C2 5.8(3) . . . . ?
C5 C4 C11 C16A -56.3(16) . . . . ?
C5 C4 C11 C12A 134.1(11) . . . . ?
C5 C4 C11A C16 -40.5(12) . . . . ?
C5 C4 C11A C12 134.9(5) . . . . ?
C4 C3 C2 C1 4.8(3) . . . . ?
C4 C11 C16A C15A -171.2(13) . . . . ?
C4 C11 C12A C13A 174(2) . . . . ?
C55 C56A C62B C63 -56.3(10) . . . . ?
C55 C56A C62B C67 117.9(11) . . . . ?
C3 C4 C11 C16A 123.6(13) . . . . ?
C3 C4 C11 C12A -45.9(13) . . . . ?
C3 C4 C11A C16 125.9(7) . . . . ?
C3 C4 C11A C12 -58.6(9) . . . . ?
C48 C43 C44 C45 -0.2(3) . . . . ?
C48 C47 C46 C45 0.5(3) . . . . ?
C58 C57 C56A C55 166.01(18) . . . . ?
C58 C57 C56A C62A -18.8(6) . . . . ?
C58 C57 C56A C62B -33.5(6) . . . . ?
C58 C68 C69 C70 -172.92(16) . . . . ?
C58 C68 C73 C72 173.58(16) . . . . ?
C2 C1 C10 C9 -178.29(16) . . . . ?
C2 C1 C10 C5 0.3(2) . . . . ?
C78 N6 C61 C74 124.98(15) . . . . ?
C78 N6 C61 C60 -55.9(2) . . . . ?
C75 N5 C53 C74 123.10(15) . . . . ?
C75 N5 C53 C54 -57.11(19) . . . . ?
C38 C37 C42 C41 -1.8(2) . . . . ?
C38 C37 C30 C31 136.49(16) . . . . ?
C38 C37 C30 C29 -51.7(2) . . . . ?
C76 N5 C53 C74 -110.15(15) . . . . ?
C76 N5 C53 C54 69.65(18) . . . . ?
C11 C4 C3 C2 -174.2(7) . . . . ?
C11 C16A C15A C14A -3(3) . . . . ?
C11 C12A C13A C14A -2(4) . . . . ?
C44 C43 C48 C47 1.2(2) . . . . ?
C44 C45 C46 C47 0.5(3) . . . . ?
C51 N4 C35 C36 -109.50(15) . . . . ?
C51 N4 C35 C34 69.14(18) . . . . ?
C68 C58 C59 C60 -170.97(19) . . . . ?
C68 C69 C70 C71 -0.9(3) . . . . ?
C68 C73 C72 C71 -0.7(3) . . . . ?
C22 C17 C18 C19 -0.4(3) . . . . ?
C22 C21 C20 C19 0.0(3) . . . . ?
C41 C40 C39 C38 -1.5(3) . . . . ?
C69 C68 C73 C72 -0.2(3) . . . . ?
C26 N2 C9 C10 121.77(16) . . . . ?
C26 N2 C9 C8 -60.2(2) . . . . ?
C16 C15 C14 C13 -0.2(8) . . . . ?
C73 C68 C69 C70 1.0(3) . . . . ?
C77 N6 C61 C74 -107.87(16) . . . . ?
C77 N6 C61 C60 71.3(2) . . . . ?
C52 N4 C35 C36 122.77(15) . . . . ?
C52 N4 C35 C34 -58.59(19) . . . . ?
C70 C71 C72 C73 0.8(3) . . . . ?
C59 C58 C68 C69 116.8(2) . . . . ?
C59 C58 C68 C73 -57.0(3) . . . . ?
C25 N2 C9 C10 -111.71(18) . . . . ?
C25 N2 C9 C8 66.3(2) . . . . ?
C49 N3 C27 C36 120.43(16) . . . . ?
C49 N3 C27 C28 -59.0(2) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C72 C71 C70 C69 -0.1(3) . . . . ?
C23 N1 C1 C10 120.74(18) . . . . ?
C23 N1 C1 C2 -58.5(2) . . . . ?
C15 C16 C11A C4 179.7(6) . . . . ?
C15 C16 C11A C12 4.4(11) . . . . ?
C15 C14 C13 C12 -0.8(10) . . . . ?
C50 N3 C27 C36 -111.83(16) . . . . ?
C50 N3 C27 C28 68.70(19) . . . . ?
C13 C12 C11A C4 178.8(6) . . . . ?
C13 C12 C11A C16 -5.2(11) . . . . ?
C24 N1 C1 C10 -111.17(18) . . . . ?
C24 N1 C1 C2 69.6(2) . . . . ?
C63 C64 C65 C66 -1.3(16) . . . . ?
C64 C63 C62B C67 1.5(18) . . . . ?
C64 C63 C62B C56A 176.1(9) . . . . ?
C64 C65 C66 C67 0.5(18) . . . . ?
C65 C66 C67 C62B 1(2) . . . . ?
C66 C67 C62B C63 -2(2) . . . . ?
C66 C67 C62B C56A -176.2(10) . . . . ?
C62A C63A C64A C65A 1.4(10) . . . . ?
C56A C57 C58 C68 -18.0(3) . . . . ?
C56A C57 C58 C59 170.48(18) . . . . ?
C56A C62A C63A C64A 170.8(5) . . . . ?
C56A C62A C67A C66A -172.7(6) . . . . ?
C63A C62A C56A C57 139.8(5) . . . . ?
C63A C62A C56A C55 -44.8(8) . . . . ?
C63A C62A C67A C66A -0.5(12) . . . . ?
C63A C64A C65A C66A -0.6(9) . . . . ?
C64A C65A C66A C67A -0.7(10) . . . . ?
C65A C66A C67A C62A 1.3(12) . . . . ?
C67A C62A C56A C57 -48.3(8) . . . . ?
C67A C62A C56A C55 127.0(5) . . . . ?
C67A C62A C63A C64A -0.8(11) . . . . ?
C16A C11 C12A C13A 6(3) . . . . ?
C16A C15A C14A C13A 7(3) . . . . ?
C12A C11 C16A C15A -3(3) . . . . ?
C15A C14A C13A C12A -4(4) . . . . ?
C11A C4 C3 C2 -161.2(7) . . . . ?
C11A C16 C15 C14 -1.8(9) . . . . ?
C11A C12 C13 C14 3.5(10) . . . . ?
C62B C63 C64 C65 0.3(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.189 0.500 1.000 541.1 160.1 '8 CH3OH'
2 0.500 0.500 0.500 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.486
_oxdiff_exptl_absorpt_empirical_full_min 0.794
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_preparation       Luminescent
