# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_d_51_new2_autored
_database_code_depnum_ccdc_archive 'CCDC 2544975'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;North Caucasus Federal University
Russia
;
_audit_update_record             
;
2026-04-09 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
11-(Naphthalen-1-yl)-12-(p-tolylethynyl)naphtho[2,1-f]quinoxaline
_chemical_formula_moiety         '1(C35 H22 N2), 0.5(C2 H3 N)'
_chemical_formula_sum            'C36 H23.50 N2.50'
_chemical_formula_weight         491.07
_chemical_melting_point          482-484
_chemical_oxdiff_formula         'C36 H23.50 N2.50'
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                   14.9002(4)
_cell_length_b                   20.4851(4)
_cell_length_c                   18.1683(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.072(3)
_cell_angle_gamma                90
_cell_volume                     5208.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16619
_cell_measurement_temperature    296.4(3)
_cell_measurement_theta_max      75.8690
_cell_measurement_theta_min      3.1140
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.574
_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    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 10 3 0.1767
2 -1 -12 0.1531
-1 5 11 0.1202
-5 5 -6 0.1083
0 -4 -11 0.1323
2 1 10 0.1064
3 5 8 0.0976
1 11 6 0.1535
-7 -2 -4 0.1125
-10 0 3 0.1183
-10 -2 3 0.1239
-9 3 7 0.1389
-8 -5 9 0.1650
-3 7 -7 0.1235
-7 2 -5 0.0985
-8 2 -2 0.0969
7 -10 -3 0.1292
2 1 1 0.0475
0 -12 -5 0.1520
8 -6 -1 0.0918
9 3 0 0.0297
2 9 -8 0.1345
8 -4 -8 0.1113
0 -9 -9 0.0927
1 -6 9 0.1063
6 3 6 0.0392

_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.152
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
-6.5370 9.7977 2.9398 0.0048 0.0081 1.0000
1.9517 -0.7824 -11.6462 -0.6749 -0.7131 -0.1895
-0.5850 4.6518 10.5987 0.4083 0.8595 0.3075
-5.2290 4.7450 -6.2554 -0.3379 -0.7071 0.6211
-0.1153 -3.7068 -10.5879 -0.4200 -0.8837 -0.2065
1.6718 1.4534 10.1440 0.4295 0.9026 -0.0270
2.8480 5.3970 8.3905 0.1286 0.9858 0.1078
1.2049 10.6760 5.9502 -0.1584 0.8442 0.5122
-7.3852 -2.3684 -3.7832 0.1687 -0.9096 0.3798
-9.6376 0.4241 3.2067 0.5194 -0.4939 0.6974
-9.5013 -2.1636 2.9879 0.6082 -0.5776 0.5445
-8.9716 2.5407 7.2993 0.6304 -0.0841 0.7717
-7.6574 -5.0351 8.5113 0.9568 -0.1256 0.2621
-3.3033 6.6735 -7.4266 -0.5529 -0.5857 0.5927
-6.5982 1.7483 -5.2082 -0.1068 -0.8273 0.5516
-8.3087 1.5042 -2.0528 0.1391 -0.7383 0.6600
6.6043 -9.7150 -2.8147 -0.0039 0.0086 -1.0000
1.9996 1.0012 0.9997 -0.0617 0.2554 -0.0829
0.0797 -11.8993 -4.9737 0.2132 -0.7126 -0.6684
8.4264 -5.5485 -0.6611 -0.1257 0.4294 -0.8943
8.7721 2.8040 0.3620 -0.4248 0.7825 -0.4553
1.8393 9.4459 -8.2830 -0.9062 -0.1697 0.3873
8.0966 -4.2703 -8.2853 -0.5804 -0.1063 -0.8074
0.0113 -8.5177 -8.5078 -0.1148 -0.8699 -0.4797
1.4110 -5.9515 9.1880 0.6903 0.5895 -0.4195
5.7042 2.5342 6.3054 0.0249 0.9676 -0.2514

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74456
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.629
_diffrn_reflns_theta_min         3.158
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.4(3)
_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 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    5.00    --  -42.10 -57.00-107.00  101
  2  ω    -70.00  31.00   1.00    5.00    --  -42.10  57.00  33.00  101
  3  ω     40.00 140.00   1.00   20.00    --  112.00 -57.00-107.00  100
  4  ω     84.00 178.00   1.00   20.00    --  112.00  57.00  33.00   94
  5  ω    -92.00  -2.00   1.00    5.00    --  -42.10 125.00 150.00   90
  6  ω     14.00 115.00   1.00    5.00    --   42.10  57.00  33.00  101
  7  ω     23.00  98.00   1.00    5.00    --   42.10-125.00-180.00   75
  8  ω     23.00  98.00   1.00    5.00    --   42.10-125.00-150.00   75
  9  ω     36.00 113.00   1.00   20.00    --  112.00-111.00 150.00   77
 10  ω    100.00 178.00   1.00   20.00    --  112.00 111.00 -30.00   78
 11  ω     36.00 113.00   1.00   20.00    --  112.00-111.00 -90.00   77
 12  ω     36.00 140.00   1.00   20.00    --  112.00 -30.00-120.00  104
 13  ω     83.00 178.00   1.00   20.00    --  112.00  61.00 -30.00   95
 14  ω     39.00 138.00   1.00   20.00    --  112.00 -47.00 -29.64   99
 15  ω     36.00 113.00   1.00   20.00    --  112.00-111.00-180.00   77
 16  ω     59.00 178.00   1.00   20.00    --  112.00  15.00-180.00  119
 17  ω     84.00 178.00   1.00   20.00    --  112.00  30.00 120.00   94
 18  ω     36.00 113.00   1.00   20.00    --  112.00-111.00  90.00   77
 19  ω     84.00 178.00   1.00   20.00    --  112.00  30.00 150.00   94
 20  ω     33.00 146.00   1.00   20.00    --  112.00 -82.00 -90.71  113
 21  ω     85.00 175.00   1.00   20.00    --  112.00  53.00  26.39   90
 22  ω     84.00 136.00   1.00   20.00    --  112.00  30.00 -90.00   52
 23  ω     37.00  74.00   1.00   20.00    --  112.00-111.00   0.00   37
 24  ω     80.00 113.00   1.00   20.00    --  112.00-111.00   0.00   33
 25  ω     39.00  70.00   1.00   20.00    --  112.00 -77.00  90.00   31
 26  ω     85.00 110.00   1.00   20.00    --  112.00 -77.00  90.00   25
 27  ω    142.00 176.00   1.00   20.00    --  112.00  45.00 -60.00   34
 28  ω     35.00  75.00   1.00   20.00    --  112.00 -15.00-120.00   40
 29  ω    115.00 143.00   1.00   20.00    --  112.00 -15.00-120.00   28
 30  ω     37.00 110.00   1.00   20.00    --  112.00-111.00-150.00   73
 31  ω    111.00 162.00   1.00   20.00    --  112.00  61.00  60.00   51
 32  ω    146.00 177.00   1.00   20.00    --  112.00  30.00 -90.00   31
 33  ω    139.00 142.00   1.00   20.00    --  112.00 111.00   0.00    3
;
_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      -0.0375882000
_diffrn_orient_matrix_UB_12      -0.0409113000
_diffrn_orient_matrix_UB_13      0.0544009000
_diffrn_orient_matrix_UB_21      0.0765483000
_diffrn_orient_matrix_UB_22      0.0302883000
_diffrn_orient_matrix_UB_23      0.0720279000
_diffrn_orient_matrix_UB_31      -0.0696291000
_diffrn_orient_matrix_UB_32      0.0553384000
_diffrn_orient_matrix_UB_33      0.0008832000
_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                7909
_reflns_number_total             10881
_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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         10881
_refine_ls_number_restraints     422
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.022
_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)+(0.1174P)²+0.2979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2015
_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. Restrained distances
 C31-C32 \\sim C31-C32A
 with sigma of 0.02
 C31-C36 \\sim C31-C36A
 with sigma of 0.02
 C34-C35 \\sim C34-C35A
 with sigma of 0.02
 C34-C33 \\sim C34-C33A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C28-C19 \\sim C28A-C19
 with sigma of 0.02
 C28-C23 \\sim C28A-C23A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C19-C20 \\sim C19-C20A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C65-C56 \\sim C65A-C56
 with sigma of 0.02
 C65-C64 \\sim C65A-C64A
 with sigma of 0.02
 C65-C60 \\sim C65A-C60A
 with sigma of 0.02
 C56-C57 \\sim C56-C57A
 with sigma of 0.02
 C64-H64 \\sim C64A-H64A
 with sigma of 0.02
 C64-C63 \\sim C64A-C63A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C60-C59 \\sim C60A-C59A
 with sigma of 0.02
 C61-H61 \\sim C61A-H61A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C57-H57 \\sim C57A-H57A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C59-H59 \\sim C59A-H59A
 with sigma of 0.02
 C59-C58 \\sim C59A-C58A
 with sigma of 0.02
 C63-H63 \\sim C63A-H63A
 with sigma of 0.02
 C63-C62 \\sim C63A-C62A
 with sigma of 0.02
 C62-H62 \\sim C62A-H62A
 with sigma of 0.02
 C58-H58 \\sim C58A-H58A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C28, C27, H27, C19, C23, C26, H26, C20, H20, C24, H24, C25, H25, C22, H22,
 C21, H21, C28A, C27A, H27A, C23A, C26A, H26A, C20A, H20A, C24A, H24A, C25A,
 H25A, C22A, H22A, C21A, H21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C34, C32, H32, C36, H36, C35, H35, C33, H33, C37, H37A, H37B, H37C, C32A,
  H32A, C36A, H36A, C35A, H35A, C33A, H33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C56, C64, H64, C60, C61, H61, C57, C59, H59, C63, H63, C62, C58, H58,
 C65A, C60A, C59A, H59A, C62A, C58A, H58A, C64A, H64A, C57A, C61A, H61A, H62,
 C63A, H63A, H62A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C32A)=Sof(H32A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(C33A)=
 Sof(H33A)=1-FVAR(1)
 Sof(C32)=Sof(H32)=Sof(C36)=Sof(H36)=Sof(C35)=Sof(H35)=Sof(C33)=Sof(H33)=FVAR(1)
 Sof(C28A)=Sof(C27A)=Sof(H27A)=Sof(C23A)=Sof(C26A)=Sof(H26A)=Sof(C20A)=
 Sof(H20A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C22A)=Sof(H22A)=
 Sof(C21A)=Sof(H21A)=1-FVAR(2)
 Sof(C28)=Sof(C27)=Sof(H27)=Sof(C23)=Sof(C26)=Sof(H26)=Sof(C20)=Sof(H20)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=FVAR(2)
 Sof(C65A)=Sof(C60A)=Sof(C59A)=Sof(H59A)=Sof(C63A)=Sof(H63A)=Sof(C62A)=
 Sof(H62A)=Sof(C58A)=Sof(H58A)=Sof(C64A)=Sof(H64A)=Sof(C57A)=Sof(H57A)=
 Sof(C61A)=Sof(H61A)=1-FVAR(3)
 Sof(C65)=Sof(C64)=Sof(H64)=Sof(C60)=Sof(C61)=Sof(H61)=Sof(C57)=Sof(H57)=
 Sof(C59)=Sof(H59)=Sof(C63)=Sof(H63)=Sof(C62)=Sof(H62)=Sof(C58)=Sof(H58)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C64(H64), C61(H61), C57(H57), C59(H59), C26(H26), C16(H16),
 C73(H73), C53(H53), C63(H63), C47(H47), C62(H62), C69(H69), C40(H40), C20(H20),
  C52(H52), C24(H24), C3(H3), C39(H39), C2(H2), C58(H58), C72(H72), C25(H25),
 C70(H70), C15(H15), C10(H10), C22(H22), C50(H50), C32(H32), C21(H21), C48(H48),
  C36(H36), C49(H49), C35(H35), C13(H13), C33(H33), C11(H11), C12(H12),
 C32A(H32A), C36A(H36A), C35A(H35A), C33A(H33A), C27A(H27A), C26A(H26A),
 C20A(H20A), C24A(H24A), C25A(H25A), C22A(H22A), C21A(H21A), C59A(H59A),
 C63A(H63A), C62A(H62A), C58A(H58A), C64A(H64A), C57A(H57A), C61A(H61A)
5.b Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C37(H37A,H37B,H37C), C3S(H3SA,H3SB,H3SC)
;
_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
N41 N 0.38509(13) 0.36572(8) 0.52446(9) 0.0856(4) Uani 1 1 d . . . . .
N1 N -0.13997(12) 0.49779(9) 0.34521(10) 0.0885(4) Uani 1 1 d . . . . .
N4 N -0.13512(14) 0.36066(9) 0.35404(9) 0.0882(4) Uani 1 1 d . . . . .
N38 N 0.38475(14) 0.50295(9) 0.52017(10) 0.0927(5) Uani 1 1 d . . . . .
C18 C -0.13283(12) 0.46619(9) 0.41312(10) 0.0711(4) Uani 1 1 d . . . . .
C42 C 0.38501(12) 0.40203(8) 0.58694(9) 0.0696(4) Uani 1 1 d . . . . .
C45 C 0.38825(11) 0.47528(8) 0.72211(9) 0.0689(4) Uani 1 1 d . . . . .
C43 C 0.38100(12) 0.36950(8) 0.65551(9) 0.0678(4) Uani 1 1 d . . . . .
C55 C 0.38648(12) 0.47030(8) 0.58579(10) 0.0738(4) Uani 1 1 d . . . . .
C44 C 0.38086(12) 0.40458(8) 0.72035(9) 0.0673(4) Uani 1 1 d . . . . .
C65 C 0.4448(9) 0.3298(10) 0.8376(9) 0.065(3) Uani 0.54(3) 1 d D . P A 1
C28 C -0.1889(6) 0.3522(5) 0.6475(6) 0.0589(15) Uani 0.53(3) 1 d D . P B 1
C8 C -0.11708(12) 0.47329(8) 0.55305(10) 0.0694(4) Uani 1 1 d . . . . .
C5 C -0.13062(12) 0.39807(9) 0.41674(10) 0.0713(4) Uani 1 1 d . . . . .
C54 C 0.38846(12) 0.50742(8) 0.65382(10) 0.0733(4) Uani 1 1 d . . . . .
C7 C -0.11535(12) 0.40281(8) 0.55544(10) 0.0687(4) Uani 1 1 d . . . . .
C6 C -0.12411(12) 0.36675(8) 0.48903(10) 0.0705(4) Uani 1 1 d . . . . .
C66 C 0.37446(13) 0.29989(8) 0.65465(9) 0.0730(4) Uani 1 1 d . . . . .
C56 C 0.36581(13) 0.36509(8) 0.78481(10) 0.0718(4) Uani 1 1 d D . . . .
C17 C -0.12757(12) 0.50394(8) 0.48080(11) 0.0712(4) Uani 1 1 d . . . . .
C27 C -0.2809(7) 0.3751(6) 0.5984(8) 0.0660(17) Uani 0.53(3) 1 d D . P B 1
H27 H -0.285896 0.403400 0.557163 0.079 Uiso 0.53(3) 1 calc R U P B 1
C68 C 0.35915(13) 0.17339(8) 0.66883(10) 0.0746(4) Uani 1 1 d . . . . .
C64 C 0.5366(8) 0.3289(7) 0.8316(10) 0.067(2) Uani 0.54(3) 1 d D . P A 1
H64 H 0.545491 0.349391 0.788940 0.080 Uiso 0.54(3) 1 calc DR U P A 1
C67 C 0.36895(14) 0.24185(8) 0.65800(10) 0.0766(4) Uani 1 1 d . . . . .
C60 C 0.4327(8) 0.2890(6) 0.8986(6) 0.0613(16) Uani 0.54(3) 1 d D . P A 1
C19 C -0.10526(13) 0.36272(8) 0.62731(10) 0.0730(4) Uani 1 1 d D . . . .
C23 C -0.1843(9) 0.3092(8) 0.7107(8) 0.073(2) Uani 0.53(3) 1 d D . P B 1
C46 C 0.39361(13) 0.51560(9) 0.79009(11) 0.0769(4) Uani 1 1 d . . . . .
C29 C -0.12761(14) 0.29695(9) 0.49074(10) 0.0761(4) Uani 1 1 d . . . . .
C31 C -0.13502(14) 0.16988(9) 0.50325(11) 0.0774(4) Uani 1 1 d D . . . .
C30 C -0.13198(14) 0.23875(9) 0.49325(11) 0.0791(4) Uani 1 1 d . . . . .
C9 C -0.10857(14) 0.51511(9) 0.62046(12) 0.0817(5) Uani 1 1 d . . . . .
C61 C 0.5128(10) 0.2548(7) 0.9517(7) 0.072(2) Uani 0.54(3) 1 d D . P A 1
H61 H 0.505182 0.229681 0.991785 0.087 Uiso 0.54(3) 1 calc DR U P A 1
C57 C 0.2792(8) 0.3565(9) 0.7957(9) 0.086(3) Uani 0.54(3) 1 d D . P A 1
H57 H 0.225331 0.376518 0.760694 0.104 Uiso 0.54(3) 1 calc DR U P A 1
C51 C 0.39104(16) 0.58480(10) 0.78196(14) 0.0904(6) Uani 1 1 d . . . . .
C59 C 0.3430(8) 0.2870(7) 0.9069(7) 0.0748(19) Uani 0.54(3) 1 d D . P A 1
H59 H 0.334937 0.263077 0.947651 0.090 Uiso 0.54(3) 1 calc DR U P A 1
C26 C -0.3605(8) 0.3553(8) 0.6122(8) 0.080(2) Uani 0.53(3) 1 d D . P B 1
H26 H -0.419984 0.369275 0.578974 0.096 Uiso 0.53(3) 1 calc R U P B 1
C16 C -0.13432(16) 0.57291(9) 0.47260(15) 0.0910(5) Uani 1 1 d . . . . .
H16 H -0.142035 0.591833 0.424277 0.109 Uiso 1 1 calc R U . . .
C71 C 0.33741(16) 0.04050(9) 0.69489(13) 0.0919(6) Uani 1 1 d . . . . .
C73 C 0.36482(17) 0.12709(10) 0.61556(13) 0.0896(5) Uani 1 1 d . . . . .
H73 H 0.375821 0.139881 0.570279 0.108 Uiso 1 1 calc R U . . .
C53 C 0.38900(17) 0.57680(9) 0.64938(14) 0.0933(6) Uani 1 1 d . . . . .
H53 H 0.389578 0.596985 0.603692 0.112 Uiso 1 1 calc R U . . .
C63 C 0.6130(11) 0.2992(9) 0.8855(9) 0.080(2) Uani 0.54(3) 1 d D . P A 1
H63 H 0.674058 0.305753 0.883862 0.096 Uiso 0.54(3) 1 calc DR U P A 1
C47 C 0.40311(18) 0.49184(11) 0.86505(12) 0.0935(6) Uani 1 1 d . . . . .
H47 H 0.408677 0.447092 0.874127 0.112 Uiso 1 1 calc R U . . .
C62 C 0.6002(10) 0.2591(8) 0.9433(8) 0.079(2) Uani 0.54(3) 1 d D . P A 1
H62 H 0.651388 0.235270 0.976189 0.095 Uiso 0.54(3) 1 calc DR U P A 1
C69 C 0.3392(2) 0.15241(10) 0.73428(11) 0.0984(7) Uani 1 1 d . . . . .
H69 H 0.333676 0.182861 0.770453 0.118 Uiso 1 1 calc R U . . .
C14 C -0.11576(18) 0.58387(11) 0.60825(16) 0.0978(6) Uani 1 1 d . . . . .
C40 C 0.3844(2) 0.39872(12) 0.46237(11) 0.0988(6) Uani 1 1 d . . . . .
H40 H 0.384520 0.375962 0.418118 0.119 Uiso 1 1 calc R U . . .
C20 C -0.0183(8) 0.3449(9) 0.6792(9) 0.092(3) Uani 0.53(3) 1 d D . P B 1
H20 H 0.037090 0.359390 0.671717 0.110 Uiso 0.53(3) 1 calc R U P B 1
C52 C 0.38867(19) 0.61327(10) 0.71059(15) 0.1038(7) Uani 1 1 d . . . . .
H52 H 0.386836 0.658503 0.705876 0.125 Uiso 1 1 calc R U . . .
C24 C -0.2728(11) 0.2927(7) 0.7211(8) 0.091(3) Uani 0.53(3) 1 d D . P B 1
H24 H -0.271344 0.265393 0.762340 0.109 Uiso 0.53(3) 1 calc R U P B 1
C3 C -0.14140(19) 0.39288(13) 0.28976(12) 0.1009(7) Uani 1 1 d . . . . .
H3 H -0.143967 0.369351 0.245303 0.121 Uiso 1 1 calc R U . . .
C39 C 0.3834(2) 0.46692(12) 0.46051(12) 0.1041(7) Uani 1 1 d . . . . .
H39 H 0.381798 0.487667 0.414532 0.125 Uiso 1 1 calc R U . . .
C2 C -0.14435(18) 0.46091(13) 0.28563(13) 0.0986(6) Uani 1 1 d . . . . .
H2 H -0.149683 0.480799 0.238295 0.118 Uiso 1 1 calc R U . . .
C58 C 0.2683(9) 0.3190(7) 0.8571(8) 0.089(3) Uani 0.54(3) 1 d D . P A 1
H58 H 0.208916 0.316358 0.863132 0.107 Uiso 0.54(3) 1 calc DR U P A 1
C72 C 0.35410(19) 0.06126(10) 0.62942(15) 0.1003(7) Uani 1 1 d . . . . .
H72 H 0.358437 0.030573 0.593068 0.120 Uiso 1 1 calc R U . . .
C34 C -0.13910(19) 0.03497(11) 0.52945(16) 0.1032(7) Uani 1 1 d D . . . .
C25 C -0.3557(10) 0.3146(7) 0.6746(9) 0.088(2) Uani 0.53(3) 1 d D . P B 1
H25 H -0.411349 0.302896 0.683501 0.106 Uiso 0.53(3) 1 calc R U P B 1
C70 C 0.3276(2) 0.08736(11) 0.74617(13) 0.1057(8) Uani 1 1 d . . . . .
H70 H 0.312713 0.074518 0.789737 0.127 Uiso 1 1 calc R U . . .
C15 C -0.1297(2) 0.61077(10) 0.53344(18) 0.1083(7) Uani 1 1 d . . . . .
H15 H -0.135773 0.655746 0.526574 0.130 Uiso 1 1 calc R U . . .
C10 C -0.0923(2) 0.49333(12) 0.69753(14) 0.1055(7) Uani 1 1 d . . . . .
H10 H -0.088602 0.448710 0.707588 0.127 Uiso 1 1 calc R U . . .
C22 C -0.0920(10) 0.2884(7) 0.7590(7) 0.095(2) Uani 0.53(3) 1 d D . P B 1
H22 H -0.086331 0.262690 0.802519 0.114 Uiso 0.53(3) 1 calc R U P B 1
C50 C 0.3926(2) 0.62476(12) 0.84585(19) 0.1114(8) Uani 1 1 d . . . . .
H50 H 0.389554 0.669836 0.839316 0.134 Uiso 1 1 calc R U . . .
C32 C -0.1726(9) 0.1444(6) 0.5577(6) 0.091(2) Uani 0.55(3) 1 d D . P C 1
H32 H -0.196434 0.172684 0.586576 0.109 Uiso 0.55(3) 1 calc R U P C 1
C21 C -0.0115(11) 0.3048(9) 0.7440(9) 0.110(4) Uani 0.53(3) 1 d D . P B 1
H21 H 0.047729 0.289602 0.776260 0.131 Uiso 0.53(3) 1 calc R U P B 1
C48 C 0.4044(2) 0.53286(14) 0.92523(16) 0.1132(8) Uani 1 1 d . . . . .
H48 H 0.409619 0.515068 0.973615 0.136 Uiso 1 1 calc R U . . .
C36 C -0.1002(14) 0.1265(5) 0.4624(10) 0.099(3) Uani 0.55(3) 1 d D . P C 1
H36 H -0.075451 0.141803 0.425058 0.119 Uiso 0.55(3) 1 calc R U P C 1
C49 C 0.3982(2) 0.59973(14) 0.91585(19) 0.1225(9) Uani 1 1 d . . . . .
H49 H 0.397913 0.626836 0.956829 0.147 Uiso 1 1 calc R U . . .
C35 C -0.1015(14) 0.0601(6) 0.4761(9) 0.109(3) Uani 0.55(3) 1 d D . P C 1
H35 H -0.076140 0.031596 0.448430 0.131 Uiso 0.55(3) 1 calc R U P C 1
C2S C 0.1165(2) 0.21396(13) 0.5129(2) 0.1123(8) Uani 1 1 d . . . . .
C13 C -0.1056(3) 0.62591(14) 0.6722(2) 0.1309(11) Uani 1 1 d . . . . .
H13 H -0.110842 0.670723 0.663589 0.157 Uiso 1 1 calc R U . . .
C33 C -0.1751(8) 0.0786(5) 0.5693(6) 0.101(2) Uani 0.55(3) 1 d D . P C 1
H33 H -0.201890 0.063028 0.605241 0.121 Uiso 0.55(3) 1 calc R U P C 1
N1S N 0.1156(3) 0.21168(14) 0.4517(2) 0.1505(11) Uani 1 1 d . . . . .
C74 C 0.3281(2) -0.03105(11) 0.7113(2) 0.1324(11) Uani 1 1 d . . . . .
H74A H 0.322761 -0.056110 0.665294 0.199 Uiso 1 1 calc R U . . .
H74B H 0.272145 -0.037589 0.725135 0.199 Uiso 1 1 calc R U . . .
H74C H 0.383591 -0.044904 0.753760 0.199 Uiso 1 1 calc R U . . .
C11 C -0.0817(3) 0.53602(16) 0.75830(18) 0.1340(11) Uani 1 1 d . . . . .
H11 H -0.069780 0.519953 0.808637 0.161 Uiso 1 1 calc R U . . .
C12 C -0.0886(3) 0.60320(17) 0.7452(2) 0.1491(14) Uani 1 1 d . . . . .
H12 H -0.081622 0.631952 0.786402 0.179 Uiso 1 1 calc R U . . .
C37 C -0.1403(3) -0.03753(13) 0.5445(2) 0.1483(13) Uani 1 1 d . . . . .
H37A H -0.134220 -0.061051 0.500716 0.222 Uiso 1 1 calc R U . . .
H37B H -0.199486 -0.049074 0.551160 0.222 Uiso 1 1 calc R U . . .
H37C H -0.088020 -0.048531 0.591047 0.222 Uiso 1 1 calc R U . . .
C3S C 0.1172(3) 0.2216(3) 0.5915(2) 0.189(2) Uani 1 1 d . . . . .
H3SA H 0.061211 0.245206 0.590855 0.283 Uiso 1 1 calc R U . . .
H3SB H 0.173223 0.245353 0.621786 0.283 Uiso 1 1 calc R U . . .
H3SC H 0.117475 0.179402 0.614561 0.283 Uiso 1 1 calc R U . . .
C32A C -0.144(2) 0.1459(7) 0.5695(10) 0.114(5) Uani 0.45(3) 1 d D . P C 2
H32A H -0.148904 0.174769 0.607373 0.137 Uiso 0.45(3) 1 calc R U P C 2
C36A C -0.1283(16) 0.1250(7) 0.4475(9) 0.098(4) Uani 0.45(3) 1 d D . P C 2
H36A H -0.121176 0.139611 0.401386 0.117 Uiso 0.45(3) 1 calc R U P C 2
C35A C -0.1323(16) 0.0589(8) 0.4611(8) 0.105(4) Uani 0.45(3) 1 d D . P C 2
H35A H -0.130338 0.029655 0.422498 0.126 Uiso 0.45(3) 1 calc R U P C 2
C33A C -0.145(2) 0.0807(6) 0.5824(11) 0.128(6) Uani 0.45(3) 1 d D . P C 2
H33A H -0.149538 0.066443 0.629533 0.154 Uiso 0.45(3) 1 calc R U P C 2
C28A C -0.1841(7) 0.3371(6) 0.6436(7) 0.0610(18) Uani 0.47(3) 1 d D . P B 2
C27A C -0.2792(8) 0.3593(7) 0.6029(8) 0.0635(19) Uani 0.47(3) 1 d D . P B 2
H27A H -0.292282 0.384455 0.557806 0.076 Uiso 0.47(3) 1 calc R U P B 2
C23A C -0.1658(10) 0.2997(8) 0.7138(9) 0.069(2) Uani 0.47(3) 1 d D . P B 2
C26A C -0.3505(9) 0.3431(7) 0.6306(8) 0.073(2) Uani 0.47(3) 1 d D . P B 2
H26A H -0.411771 0.359237 0.605303 0.088 Uiso 0.47(3) 1 calc R U P B 2
C20A C -0.0175(9) 0.3347(8) 0.6652(10) 0.082(3) Uani 0.47(3) 1 d D . P B 2
H20A H 0.032260 0.342372 0.646394 0.099 Uiso 0.47(3) 1 calc R U P B 2
C24A C -0.2445(10) 0.2838(6) 0.7372(7) 0.0745(19) Uani 0.47(3) 1 d D . P B 2
H24A H -0.233949 0.259272 0.782415 0.089 Uiso 0.47(3) 1 calc R U P B 2
C25A C -0.3338(10) 0.3030(6) 0.6962(8) 0.077(2) Uani 0.47(3) 1 d D . P B 2
H25A H -0.384444 0.289646 0.711417 0.093 Uiso 0.47(3) 1 calc R U P B 2
C22A C -0.0721(10) 0.2768(7) 0.7568(9) 0.089(3) Uani 0.47(3) 1 d D . P B 2
H22A H -0.060775 0.250282 0.800639 0.107 Uiso 0.47(3) 1 calc R U P B 2
C21A C -0.0008(12) 0.2947(8) 0.7318(10) 0.093(3) Uani 0.47(3) 1 d D . P B 2
H21A H 0.060959 0.280419 0.759012 0.112 Uiso 0.47(3) 1 calc R U P B 2
C65A C 0.4385(11) 0.3284(12) 0.8380(13) 0.072(4) Uani 0.46(3) 1 d D . P A 2
C60A C 0.4110(13) 0.2967(8) 0.8969(9) 0.080(3) Uani 0.46(3) 1 d D . P A 2
C59A C 0.3198(13) 0.2993(7) 0.8982(9) 0.083(3) Uani 0.46(3) 1 d D . P A 2
H59A H 0.304075 0.276304 0.936193 0.056(9) Uiso 0.46(3) 1 calc DR . P A 2
C63A C 0.5999(13) 0.2883(10) 0.8875(12) 0.081(3) Uani 0.46(3) 1 d D . P A 2
H63A H 0.658550 0.282080 0.881027 0.11(2) Uiso 0.46(3) 1 calc DR . P A 2
C62A C 0.5768(15) 0.2557(8) 0.9469(10) 0.083(3) Uani 0.46(3) 1 d D . P A 2
H62A H 0.623141 0.231513 0.984543 0.13(2) Uiso 0.46(3) 1 calc DR . P A 2
C58A C 0.2528(11) 0.3350(7) 0.8448(8) 0.082(2) Uani 0.46(3) 1 d D . P A 2
H58A H 0.191326 0.336808 0.846806 0.078(12) Uiso 0.46(3) 1 calc DR . P A 2
C64A C 0.5320(12) 0.3301(11) 0.8391(13) 0.082(4) Uani 0.46(3) 1 d D . P A 2
H64A H 0.549236 0.359371 0.807090 0.087(15) Uiso 0.46(3) 1 calc DR . P A 2
C57A C 0.2738(8) 0.3695(8) 0.7864(9) 0.072(2) Uani 0.46(3) 1 d D . P A 2
H57A H 0.227600 0.394540 0.749887 0.060(10) Uiso 0.46(3) 1 calc DR . P A 2
C61A C 0.4863(15) 0.2596(9) 0.9490(10) 0.084(3) Uani 0.46(3) 1 d D . P A 2
H61A H 0.473001 0.235908 0.987724 0.119(19) Uiso 0.46(3) 1 calc DR . 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
N41 C42 1.358(2) . ?
N41 C40 1.312(3) . ?
N1 C18 1.365(2) . ?
N1 C2 1.303(3) . ?
N4 C5 1.355(2) . ?
N4 C3 1.317(3) . ?
N38 C55 1.359(2) . ?
N38 C39 1.306(3) . ?
C18 C5 1.397(2) . ?
C18 C17 1.432(3) . ?
C42 C43 1.432(2) . ?
C42 C55 1.399(2) . ?
C45 C44 1.452(2) . ?
C45 C54 1.405(2) . ?
C45 C46 1.465(2) . ?
C43 C44 1.380(2) . ?
C43 C66 1.429(2) . ?
C55 C54 1.443(3) . ?
C44 C56 1.502(2) . ?
C65 C56 1.433(8) . ?
C65 C64 1.409(9) . ?
C65 C60 1.447(8) . ?
C28 C27 1.434(9) . ?
C28 C19 1.431(8) . ?
C28 C23 1.429(9) . ?
C8 C7 1.444(2) . ?
C8 C17 1.414(2) . ?
C8 C9 1.464(2) . ?
C5 C6 1.435(2) . ?
C54 C53 1.424(2) . ?
C7 C6 1.382(2) . ?
C7 C19 1.506(2) . ?
C6 C29 1.432(2) . ?
C66 C67 1.195(2) . ?
C56 C57 1.383(9) . ?
C56 C65A 1.398(11) . ?
C56 C57A 1.384(10) . ?
C17 C16 1.421(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.357(9) . ?
C68 C67 1.430(2) . ?
C68 C73 1.378(3) . ?
C68 C69 1.389(3) . ?
C64 H64 0.9300 . ?
C64 C63 1.364(9) . ?
C60 C61 1.434(8) . ?
C60 C59 1.397(8) . ?
C19 C20 1.364(9) . ?
C19 C28A 1.409(9) . ?
C19 C20A 1.377(10) . ?
C23 C24 1.434(10) . ?
C23 C22 1.420(9) . ?
C46 C51 1.424(3) . ?
C46 C47 1.407(3) . ?
C29 C30 1.196(3) . ?
C31 C30 1.425(3) . ?
C31 C32 1.395(8) . ?
C31 C36 1.369(9) . ?
C31 C32A 1.346(10) . ?
C31 C36A 1.396(10) . ?
C9 C14 1.424(3) . ?
C9 C10 1.409(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.365(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.410(9) . ?
C51 C52 1.411(4) . ?
C51 C50 1.414(3) . ?
C59 H59 0.9300 . ?
C59 C58 1.339(8) . ?
C26 H26 0.9300 . ?
C26 C25 1.388(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.333(3) . ?
C71 C72 1.364(3) . ?
C71 C70 1.380(3) . ?
C71 C74 1.511(3) . ?
C73 H73 0.9300 . ?
C73 C72 1.391(3) . ?
C53 H53 0.9300 . ?
C53 C52 1.341(3) . ?
C63 H63 0.9300 . ?
C63 C62 1.397(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.374(3) . ?
C62 H62 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.370(3) . ?
C14 C15 1.414(4) . ?
C14 C13 1.412(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.397(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.410(10) . ?
C52 H52 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.313(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.396(4) . ?
C39 H39 0.9300 . ?
C2 H2 0.9300 . ?
C58 H58 0.9300 . ?
C72 H72 0.9300 . ?
C34 C35 1.375(9) . ?
C34 C33 1.371(9) . ?
C34 C37 1.511(3) . ?
C34 C35A 1.371(11) . ?
C34 C33A 1.366(10) . ?
C25 H25 0.9300 . ?
C70 H70 0.9300 . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.374(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.360(10) . ?
C50 H50 0.9300 . ?
C50 C49 1.347(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.367(8) . ?
C21 H21 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.379(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.385(9) . ?
C49 H49 0.9300 . ?
C35 H35 0.9300 . ?
C2S N1S 1.109(4) . ?
C2S C3S 1.434(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.344(5) . ?
C33 H33 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.395(5) . ?
C12 H12 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C32A H32A 0.9300 . ?
C32A C33A 1.359(11) . ?
C36A H36A 0.9300 . ?
C36A C35A 1.381(11) . ?
C35A H35A 0.9300 . ?
C33A H33A 0.9300 . ?
C28A C27A 1.428(10) . ?
C28A C23A 1.431(10) . ?
C27A H27A 0.9300 . ?
C27A C26A 1.365(10) . ?
C23A C24A 1.415(10) . ?
C23A C22A 1.425(10) . ?
C26A H26A 0.9300 . ?
C26A C25A 1.398(8) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.411(10) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.341(9) . ?
C25A H25A 0.9300 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.341(11) . ?
C21A H21A 0.9300 . ?
C65A C60A 1.427(12) . ?
C65A C64A 1.388(12) . ?
C60A C59A 1.368(11) . ?
C60A C61A 1.416(11) . ?
C59A H59A 0.9300 . ?
C59A C58A 1.344(10) . ?
C63A H63A 0.9300 . ?
C63A C62A 1.409(11) . ?
C63A C64A 1.384(12) . ?
C62A H62A 0.9300 . ?
C62A C61A 1.365(10) . ?
C58A H58A 0.9300 . ?
C58A C57A 1.396(10) . ?
C64A H64A 0.9300 . ?
C57A H57A 0.9300 . ?
C61A H61A 0.9300 . ?

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
C40 N41 C42 115.76(17) . . ?
C2 N1 C18 116.24(18) . . ?
C3 N4 C5 115.47(19) . . ?
C39 N38 C55 116.11(18) . . ?
N1 C18 C5 120.64(17) . . ?
N1 C18 C17 118.98(16) . . ?
C5 C18 C17 120.38(15) . . ?
N41 C42 C43 119.01(15) . . ?
N41 C42 C55 122.05(15) . . ?
C55 C42 C43 118.93(15) . . ?
C44 C45 C46 124.24(15) . . ?
C54 C45 C44 118.09(15) . . ?
C54 C45 C46 117.66(15) . . ?
C44 C43 C42 120.86(15) . . ?
C44 C43 C66 120.57(15) . . ?
C66 C43 C42 118.54(15) . . ?
N38 C55 C42 120.63(17) . . ?
N38 C55 C54 118.72(16) . . ?
C42 C55 C54 120.65(15) . . ?
C45 C44 C56 123.39(14) . . ?
C43 C44 C45 121.04(15) . . ?
C43 C44 C56 115.44(14) . . ?
C56 C65 C60 120.9(9) . . ?
C64 C65 C56 123.4(9) . . ?
C64 C65 C60 115.5(9) . . ?
C19 C28 C27 121.4(8) . . ?
C23 C28 C27 118.2(8) . . ?
C23 C28 C19 119.6(7) . . ?
C7 C8 C9 124.35(16) . . ?
C17 C8 C7 117.82(15) . . ?
C17 C8 C9 117.83(16) . . ?
N4 C5 C18 122.13(16) . . ?
N4 C5 C6 119.00(16) . . ?
C18 C5 C6 118.87(15) . . ?
C45 C54 C55 120.25(15) . . ?
C45 C54 C53 121.29(18) . . ?
C53 C54 C55 118.45(17) . . ?
C8 C7 C19 124.51(15) . . ?
C6 C7 C8 120.84(14) . . ?
C6 C7 C19 114.64(15) . . ?
C7 C6 C5 121.10(15) . . ?
C7 C6 C29 120.54(15) . . ?
C29 C6 C5 118.36(15) . . ?
C67 C66 C43 176.43(18) . . ?
C65 C56 C44 119.0(5) . . ?
C57 C56 C44 125.2(7) . . ?
C57 C56 C65 115.7(8) . . ?
C65A C56 C44 122.8(7) . . ?
C57A C56 C44 113.3(7) . . ?
C57A C56 C65A 123.9(10) . . ?
C8 C17 C18 120.89(15) . . ?
C8 C17 C16 121.34(18) . . ?
C16 C17 C18 117.77(17) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.8(9) . . ?
C26 C27 H27 120.1 . . ?
C73 C68 C67 122.98(18) . . ?
C73 C68 C69 118.09(17) . . ?
C69 C68 C67 118.88(16) . . ?
C65 C64 H64 118.5 . . ?
C63 C64 C65 122.9(13) . . ?
C63 C64 H64 118.5 . . ?
C66 C67 C68 174.0(2) . . ?
C61 C60 C65 120.3(7) . . ?
C59 C60 C65 118.4(8) . . ?
C59 C60 C61 121.3(7) . . ?
C28 C19 C7 117.9(4) . . ?
C20 C19 C28 119.1(8) . . ?
C20 C19 C7 122.2(6) . . ?
C28A C19 C7 122.9(5) . . ?
C20A C19 C7 117.1(7) . . ?
C20A C19 C28A 117.2(8) . . ?
C28 C23 C24 117.3(8) . . ?
C22 C23 C28 116.7(9) . . ?
C22 C23 C24 126.0(9) . . ?
C51 C46 C45 118.80(18) . . ?
C47 C46 C45 125.40(17) . . ?
C47 C46 C51 115.79(18) . . ?
C30 C29 C6 178.4(2) . . ?
C32 C31 C30 119.9(5) . . ?
C36 C31 C30 122.6(6) . . ?
C36 C31 C32 117.5(8) . . ?
C32A C31 C30 119.4(7) . . ?
C32A C31 C36A 117.5(10) . . ?
C36A C31 C30 123.1(7) . . ?
C29 C30 C31 175.1(2) . . ?
C14 C9 C8 117.91(19) . . ?
C10 C9 C8 125.60(18) . . ?
C10 C9 C14 116.49(19) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.9(9) . . ?
C62 C61 H61 120.1 . . ?
C56 C57 H57 118.4 . . ?
C56 C57 C58 123.3(10) . . ?
C58 C57 H57 118.4 . . ?
C52 C51 C46 119.87(19) . . ?
C52 C51 C50 120.2(2) . . ?
C50 C51 C46 119.9(2) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 C60 121.1(9) . . ?
C58 C59 H59 119.4 . . ?
C27 C26 H26 119.1 . . ?
C27 C26 C25 121.8(9) . . ?
C25 C26 H26 119.1 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.7 . . ?
C72 C71 C70 117.73(19) . . ?
C72 C71 C74 122.0(2) . . ?
C70 C71 C74 120.2(2) . . ?
C68 C73 H73 119.9 . . ?
C68 C73 C72 120.1(2) . . ?
C72 C73 H73 119.9 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.5(2) . . ?
C52 C53 H53 119.8 . . ?
C64 C63 H63 119.8 . . ?
C64 C63 C62 120.4(13) . . ?
C62 C63 H63 119.8 . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.9(2) . . ?
C48 C47 H47 119.1 . . ?
C61 C62 C63 120.3(11) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.8(2) . . ?
C70 C69 H69 119.6 . . ?
C15 C14 C9 120.9(2) . . ?
C13 C14 C9 119.6(3) . . ?
C13 C14 C15 119.5(2) . . ?
N41 C40 H40 118.9 . . ?
N41 C40 C39 122.2(2) . . ?
C39 C40 H40 118.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(12) . . ?
C21 C20 H20 119.6 . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.71(19) . . ?
C53 C52 H52 119.1 . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.6(9) . . ?
C25 C24 H24 118.7 . . ?
N4 C3 H3 118.7 . . ?
N4 C3 C2 122.7(2) . . ?
C2 C3 H3 118.7 . . ?
N38 C39 C40 123.21(18) . . ?
N38 C39 H39 118.4 . . ?
C40 C39 H39 118.4 . . ?
N1 C2 C3 122.86(19) . . ?
N1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.5(10) . . ?
C59 C58 H58 119.8 . . ?
C71 C72 C73 121.78(19) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 H72 119.1 . . ?
C35 C34 C37 121.8(6) . . ?
C33 C34 C35 117.2(8) . . ?
C33 C34 C37 120.9(6) . . ?
C35A C34 C37 121.6(8) . . ?
C33A C34 C37 122.6(7) . . ?
C33A C34 C35A 115.8(10) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.3(9) . . ?
C24 C25 H25 119.9 . . ?
C71 C70 H70 119.3 . . ?
C69 C70 C71 121.4(2) . . ?
C69 C70 H70 119.3 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H10 119.0 . . ?
C23 C22 H22 118.8 . . ?
C21 C22 C23 122.4(10) . . ?
C21 C22 H22 118.8 . . ?
C51 C50 H50 118.9 . . ?
C49 C50 C51 122.2(2) . . ?
C49 C50 H50 118.9 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(11) . . ?
C33 C32 H32 119.4 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(12) . . ?
C22 C21 H21 120.2 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(3) . . ?
C49 C48 H48 119.1 . . ?
C31 C36 H36 119.7 . . ?
C31 C36 C35 120.6(12) . . ?
C35 C36 H36 119.7 . . ?
C50 C49 C48 118.3(2) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C34 C35 C36 121.9(12) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
N1S C2S C3S 176.1(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 C14 122.1(3) . . ?
C12 C13 H13 119.0 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.6(11) . . ?
C32 C33 H33 119.2 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C31 C32A H32A 119.2 . . ?
C31 C32A C33A 121.5(13) . . ?
C33A C32A H32A 119.2 . . ?
C31 C36A H36A 120.1 . . ?
C35A C36A C31 119.9(14) . . ?
C35A C36A H36A 120.1 . . ?
C34 C35A C36A 122.2(14) . . ?
C34 C35A H35A 118.9 . . ?
C36A C35A H35A 118.9 . . ?
C34 C33A H33A 118.5 . . ?
C32A C33A C34 123.1(13) . . ?
C32A C33A H33A 118.5 . . ?
C19 C28A C27A 121.5(8) . . ?
C19 C28A C23A 117.9(9) . . ?
C27A C28A C23A 119.0(9) . . ?
C28A C27A H27A 120.3 . . ?
C26A C27A C28A 119.4(9) . . ?
C26A C27A H27A 120.3 . . ?
C24A C23A C28A 117.7(9) . . ?
C24A C23A C22A 121.1(9) . . ?
C22A C23A C28A 121.1(10) . . ?
C27A C26A H26A 119.2 . . ?
C27A C26A C25A 121.6(10) . . ?
C25A C26A H26A 119.2 . . ?
C19 C20A H20A 119.1 . . ?
C19 C20A C21A 121.9(13) . . ?
C21A C20A H20A 119.1 . . ?
C23A C24A H24A 118.9 . . ?
C25A C24A C23A 122.2(9) . . ?
C25A C24A H24A 118.9 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A C26A 119.9(10) . . ?
C24A C25A H25A 120.0 . . ?
C23A C22A H22A 121.2 . . ?
C21A C22A C23A 117.7(13) . . ?
C21A C22A H22A 121.2 . . ?
C20A C21A H21A 119.3 . . ?
C22A C21A C20A 121.5(15) . . ?
C22A C21A H21A 119.3 . . ?
C56 C65A C60A 114.2(13) . . ?
C64A C65A C56 122.2(13) . . ?
C64A C65A C60A 123.1(13) . . ?
C59A C60A C65A 122.5(12) . . ?
C59A C60A C61A 125.0(11) . . ?
C61A C60A C65A 112.3(12) . . ?
C60A C59A H59A 119.8 . . ?
C58A C59A C60A 120.3(12) . . ?
C58A C59A H59A 119.8 . . ?
C62A C63A H63A 121.2 . . ?
C64A C63A H63A 121.2 . . ?
C64A C63A C62A 117.6(16) . . ?
C63A C62A H62A 120.1 . . ?
C61A C62A C63A 119.8(13) . . ?
C61A C62A H62A 120.1 . . ?
C59A C58A H58A 119.4 . . ?
C59A C58A C57A 121.2(13) . . ?
C57A C58A H58A 119.4 . . ?
C65A C64A H64A 119.9 . . ?
C63A C64A C65A 120.3(17) . . ?
C63A C64A H64A 119.9 . . ?
C56 C57A C58A 117.7(11) . . ?
C56 C57A H57A 121.1 . . ?
C58A C57A H57A 121.1 . . ?
C60A C61A H61A 117.4 . . ?
C62A C61A C60A 125.2(13) . . ?
C62A C61A H61A 117.4 . . ?

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
N41 C42 C43 C44 179.94(16) . . . . ?
N41 C42 C43 C66 -1.8(2) . . . . ?
N41 C42 C55 N38 2.3(3) . . . . ?
N41 C42 C55 C54 -178.64(17) . . . . ?
N41 C40 C39 N38 1.1(4) . . . . ?
N1 C18 C5 N4 0.2(3) . . . . ?
N1 C18 C5 C6 -179.33(16) . . . . ?
N1 C18 C17 C8 -177.98(16) . . . . ?
N1 C18 C17 C16 2.7(2) . . . . ?
N4 C5 C6 C7 177.28(17) . . . . ?
N4 C5 C6 C29 -3.2(3) . . . . ?
N4 C3 C2 N1 0.9(4) . . . . ?
N38 C55 C54 C45 178.66(17) . . . . ?
N38 C55 C54 C53 -0.3(3) . . . . ?
C18 N1 C2 C3 -0.4(3) . . . . ?
C18 C5 C6 C7 -3.2(3) . . . . ?
C18 C5 C6 C29 176.35(16) . . . . ?
C18 C17 C16 C15 -179.8(2) . . . . ?
C42 N41 C40 C39 -0.1(3) . . . . ?
C42 C43 C44 C45 -2.3(2) . . . . ?
C42 C43 C44 C56 173.68(15) . . . . ?
C42 C55 C54 C45 -0.4(3) . . . . ?
C42 C55 C54 C53 -179.42(17) . . . . ?
C45 C44 C56 C65 -104.5(11) . . . . ?
C45 C44 C56 C57 79.4(9) . . . . ?
C45 C44 C56 C65A -105.6(15) . . . . ?
C45 C44 C56 C57A 73.7(8) . . . . ?
C45 C54 C53 C52 -0.4(3) . . . . ?
C45 C46 C51 C52 -3.4(3) . . . . ?
C45 C46 C51 C50 177.68(19) . . . . ?
C45 C46 C47 C48 -177.8(2) . . . . ?
C43 C42 C55 N38 -176.21(17) . . . . ?
C43 C42 C55 C54 2.9(2) . . . . ?
C43 C44 C56 C65 79.7(11) . . . . ?
C43 C44 C56 C57 -96.5(9) . . . . ?
C43 C44 C56 C65A 78.6(15) . . . . ?
C43 C44 C56 C57A -102.1(8) . . . . ?
C55 N38 C39 C40 -0.4(4) . . . . ?
C55 C42 C43 C44 -1.5(2) . . . . ?
C55 C42 C43 C66 176.76(16) . . . . ?
C55 C54 C53 C52 178.5(2) . . . . ?
C44 C45 C54 C55 -3.2(2) . . . . ?
C44 C45 C54 C53 175.71(17) . . . . ?
C44 C45 C46 C51 -173.78(17) . . . . ?
C44 C45 C46 C47 7.5(3) . . . . ?
C44 C56 C57 C58 180.0(10) . . . . ?
C44 C56 C65A C60A 177.3(14) . . . . ?
C44 C56 C65A C64A 5(3) . . . . ?
C44 C56 C57A C58A -179.4(10) . . . . ?
C65 C56 C57 C58 4(2) . . . . ?
C65 C64 C63 C62 10(3) . . . . ?
C65 C60 C61 C62 -2.0(19) . . . . ?
C65 C60 C59 C58 3.7(19) . . . . ?
C28 C27 C26 C25 2.0(19) . . . . ?
C28 C19 C20 C21 13(2) . . . . ?
C28 C23 C24 C25 1(2) . . . . ?
C28 C23 C22 C21 -4(2) . . . . ?
C8 C7 C6 C5 3.0(3) . . . . ?
C8 C7 C6 C29 -176.55(16) . . . . ?
C8 C7 C19 C28 80.9(6) . . . . ?
C8 C7 C19 C20 -89.1(10) . . . . ?
C8 C7 C19 C28A 95.3(7) . . . . ?
C8 C7 C19 C20A -104.0(10) . . . . ?
C8 C17 C16 C15 0.8(3) . . . . ?
C8 C9 C14 C15 -0.6(3) . . . . ?
C8 C9 C14 C13 -178.5(2) . . . . ?
C8 C9 C10 C11 177.6(3) . . . . ?
C5 N4 C3 C2 -0.7(3) . . . . ?
C5 C18 C17 C8 2.0(2) . . . . ?
C5 C18 C17 C16 -177.33(17) . . . . ?
C54 C45 C44 C43 4.6(2) . . . . ?
C54 C45 C44 C56 -170.99(16) . . . . ?
C54 C45 C46 C51 4.9(2) . . . . ?
C54 C45 C46 C47 -173.75(19) . . . . ?
C54 C53 C52 C51 2.2(4) . . . . ?
C7 C8 C17 C18 -2.2(2) . . . . ?
C7 C8 C17 C16 177.10(17) . . . . ?
C7 C8 C9 C14 -177.28(17) . . . . ?
C7 C8 C9 C10 3.7(3) . . . . ?
C7 C19 C20 C21 -177.0(11) . . . . ?
C7 C19 C28A C27A -14.3(13) . . . . ?
C7 C19 C28A C23A -180.0(9) . . . . ?
C7 C19 C20A C21A -178.2(13) . . . . ?
C6 C7 C19 C28 -98.5(6) . . . . ?
C6 C7 C19 C20 91.5(10) . . . . ?
C6 C7 C19 C28A -84.1(7) . . . . ?
C6 C7 C19 C20A 76.6(10) . . . . ?
C66 C43 C44 C45 179.49(15) . . . . ?
C66 C43 C44 C56 -4.6(2) . . . . ?
C56 C65 C64 C63 174.9(17) . . . . ?
C56 C65 C60 C61 -179.0(14) . . . . ?
C56 C65 C60 C59 -3(3) . . . . ?
C56 C57 C58 C59 -3(2) . . . . ?
C56 C65A C60A C59A 3(3) . . . . ?
C56 C65A C60A C61A 179.3(17) . . . . ?
C56 C65A C64A C63A -174(2) . . . . ?
C17 C18 C5 N4 -179.78(16) . . . . ?
C17 C18 C5 C6 0.7(2) . . . . ?
C17 C8 C7 C6 -0.3(2) . . . . ?
C17 C8 C7 C19 -179.64(16) . . . . ?
C17 C8 C9 C14 2.8(3) . . . . ?
C17 C8 C9 C10 -176.2(2) . . . . ?
C17 C16 C15 C14 1.5(4) . . . . ?
C27 C28 C19 C7 4.2(11) . . . . ?
C27 C28 C19 C20 174.5(11) . . . . ?
C27 C28 C23 C24 -0.9(18) . . . . ?
C27 C28 C23 C22 -178.9(11) . . . . ?
C27 C26 C25 C24 -1.9(18) . . . . ?
C68 C73 C72 C71 0.3(4) . . . . ?
C68 C69 C70 C71 1.6(4) . . . . ?
C64 C65 C56 C44 -1(2) . . . . ?
C64 C65 C56 C57 175.2(18) . . . . ?
C64 C65 C60 C61 5(3) . . . . ?
C64 C65 C60 C59 -179.1(14) . . . . ?
C64 C63 C62 C61 -7(2) . . . . ?
C67 C68 C73 C72 -179.6(2) . . . . ?
C67 C68 C69 C70 178.8(2) . . . . ?
C60 C65 C56 C44 -177.5(13) . . . . ?
C60 C65 C56 C57 -1(2) . . . . ?
C60 C65 C64 C63 -9(3) . . . . ?
C60 C61 C62 C63 3.1(19) . . . . ?
C60 C59 C58 C57 -1.1(18) . . . . ?
C19 C28 C27 C26 169.2(12) . . . . ?
C19 C28 C23 C24 -170.9(11) . . . . ?
C19 C28 C23 C22 11.1(19) . . . . ?
C19 C7 C6 C5 -177.59(15) . . . . ?
C19 C7 C6 C29 2.9(2) . . . . ?
C19 C20 C21 C22 -6(2) . . . . ?
C19 C28A C27A C26A -167.0(14) . . . . ?
C19 C28A C23A C24A 169.1(13) . . . . ?
C19 C28A C23A C22A -14(2) . . . . ?
C19 C20A C21A C22A 7(3) . . . . ?
C23 C28 C27 C26 -0.6(17) . . . . ?
C23 C28 C19 C7 173.9(10) . . . . ?
C23 C28 C19 C20 -15.8(17) . . . . ?
C23 C24 C25 C26 0.3(18) . . . . ?
C23 C22 C21 C20 1(2) . . . . ?
C46 C45 C44 C43 -176.67(16) . . . . ?
C46 C45 C44 C56 7.7(3) . . . . ?
C46 C45 C54 C55 177.97(15) . . . . ?
C46 C45 C54 C53 -3.1(3) . . . . ?
C46 C51 C52 C53 -0.2(4) . . . . ?
C46 C51 C50 C49 1.3(4) . . . . ?
C46 C47 C48 C49 -1.2(4) . . . . ?
C31 C32 C33 C34 1.4(16) . . . . ?
C31 C36 C35 C34 1.4(19) . . . . ?
C31 C32A C33A C34 -1(2) . . . . ?
C31 C36A C35A C34 -3(2) . . . . ?
C30 C31 C32 C33 -179.0(8) . . . . ?
C30 C31 C36 C35 177.6(9) . . . . ?
C30 C31 C32A C33A -178.6(11) . . . . ?
C30 C31 C36A C35A -179.7(12) . . . . ?
C9 C8 C7 C6 179.81(17) . . . . ?
C9 C8 C7 C19 0.4(3) . . . . ?
C9 C8 C17 C18 177.73(15) . . . . ?
C9 C8 C17 C16 -3.0(3) . . . . ?
C9 C14 C15 C16 -1.6(4) . . . . ?
C9 C14 C13 C12 0.4(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C61 C60 C59 C58 -179.9(11) . . . . ?
C51 C46 C47 C48 3.5(3) . . . . ?
C51 C50 C49 C48 1.2(5) . . . . ?
C59 C60 C61 C62 -178.2(11) . . . . ?
C73 C68 C69 C70 1.4(4) . . . . ?
C47 C46 C51 C52 175.4(2) . . . . ?
C47 C46 C51 C50 -3.5(3) . . . . ?
C47 C48 C49 C50 -1.3(5) . . . . ?
C69 C68 C73 C72 -2.3(3) . . . . ?
C14 C9 C10 C11 -1.4(4) . . . . ?
C14 C13 C12 C11 -0.6(6) . . . . ?
C40 N41 C42 C43 176.95(19) . . . . ?
C40 N41 C42 C55 -1.5(3) . . . . ?
C52 C51 C50 C49 -177.6(3) . . . . ?
C24 C23 C22 C21 178.1(15) . . . . ?
C3 N4 C5 C18 0.2(3) . . . . ?
C3 N4 C5 C6 179.72(19) . . . . ?
C39 N38 C55 C42 -1.2(3) . . . . ?
C39 N38 C55 C54 179.7(2) . . . . ?
C2 N1 C18 C5 -0.1(3) . . . . ?
C2 N1 C18 C17 179.90(18) . . . . ?
C72 C71 C70 C69 -3.5(4) . . . . ?
C70 C71 C72 C73 2.5(4) . . . . ?
C15 C14 C13 C12 -177.5(3) . . . . ?
C10 C9 C14 C15 178.4(2) . . . . ?
C10 C9 C14 C13 0.6(3) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C22 C23 C24 C25 178.9(13) . . . . ?
C50 C51 C52 C53 178.7(2) . . . . ?
C32 C31 C36 C35 -0.9(17) . . . . ?
C36 C31 C32 C33 -0.4(15) . . . . ?
C35 C34 C33 C32 -1.0(15) . . . . ?
C13 C14 C15 C16 176.3(3) . . . . ?
C33 C34 C35 C36 -0.4(17) . . . . ?
C74 C71 C72 C73 -178.5(2) . . . . ?
C74 C71 C70 C69 177.5(3) . . . . ?
C37 C34 C35 C36 -179.9(10) . . . . ?
C37 C34 C33 C32 178.5(8) . . . . ?
C37 C34 C35A C36A -178.1(13) . . . . ?
C37 C34 C33A C32A 179.9(11) . . . . ?
C32A C31 C36A C35A 1(2) . . . . ?
C36A C31 C32A C33A 1(2) . . . . ?
C35A C34 C33A C32A 0(2) . . . . ?
C33A C34 C35A C36A 2(2) . . . . ?
C28A C19 C20A C21A -16(2) . . . . ?
C28A C27A C26A C25A -3(2) . . . . ?
C28A C23A C24A C25A -1(2) . . . . ?
C28A C23A C22A C21A 4(2) . . . . ?
C27A C28A C23A C24A 3(2) . . . . ?
C27A C28A C23A C22A -179.7(13) . . . . ?
C27A C26A C25A C24A 5(2) . . . . ?
C23A C28A C27A C26A -1.5(19) . . . . ?
C23A C24A C25A C26A -3.7(19) . . . . ?
C23A C22A C21A C20A 0(2) . . . . ?
C20A C19 C28A C27A -175.1(12) . . . . ?
C20A C19 C28A C23A 19.3(17) . . . . ?
C24A C23A C22A C21A -179.0(16) . . . . ?
C22A C23A C24A C25A -177.7(13) . . . . ?
C65A C56 C57A C58A 0(2) . . . . ?
C65A C60A C59A C58A -3(3) . . . . ?
C65A C60A C61A C62A 3(3) . . . . ?
C60A C65A C64A C63A 15(4) . . . . ?
C60A C59A C58A C57A 1(2) . . . . ?
C59A C60A C61A C62A 178.5(16) . . . . ?
C59A C58A C57A C56 1(2) . . . . ?
C63A C62A C61A C60A -3(3) . . . . ?
C62A C63A C64A C65A -14(4) . . . . ?
C64A C65A C60A C59A 175(2) . . . . ?
C64A C65A C60A C61A -9(3) . . . . ?
C64A C63A C62A C61A 8(3) . . . . ?
C57A C56 C65A C60A -2(3) . . . . ?
C57A C56 C65A C64A -174(2) . . . . ?
C61A C60A C59A C58A -178.4(14) . . . . ?

_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 2.084
_oxdiff_exptl_absorpt_empirical_full_min 0.653
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_d_52_autored
_database_code_depnum_ccdc_archive 'CCDC 2544980'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;North Caucasus Federal University
Russia
;
_audit_update_record             
;
2026-04-09 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
6-(p-Tolyl)naphtho[2,1-f]phenanthro[4,3-h]quinoxaline
_chemical_formula_moiety         'C35 H22 N2'
_chemical_formula_sum            'C35 H22 N2'
_chemical_formula_weight         470.54
_chemical_melting_point          509-511
_chemical_oxdiff_formula         'C35 H22 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                   13.69700(10)
_cell_length_b                   11.63610(10)
_cell_length_c                   15.26610(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.9500(10)
_cell_angle_gamma                90
_cell_volume                     2409.72(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.1250
_cell_measurement_theta_min      3.2150
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
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    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -5 -4 0.2039
-8 -2 4 0.1919
3 -6 5 0.2090
0 -6 6 0.1582
1 6 -6 0.1640
-9 0 0 0.2517
0 6 6 0.1577
1 -6 -6 0.1692
1 -7 -3 0.1845
7 -5 -3 0.2852
0 -6 6 0.1581
8 2 -4 0.2622
-5 -2 9 0.2307
3 0 9 0.2013
2 1 -10 0.1802

_exptl_crystal_size_max          0.585
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.329
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
-5.1267 -4.6776 -4.4379 -0.3997 0.7322 0.5515
-8.2785 -1.9472 3.8116 -0.0061 0.0070 1.0000
3.2491 -5.8601 4.5460 -0.8783 -0.4780 -0.0090
-0.4027 -6.1410 5.7555 -0.8046 -0.4388 0.4001
0.8286 6.1039 -5.8323 0.7867 0.4292 -0.4438
-8.8197 0.3615 0.1924 0.3282 0.3436 0.8799
-0.2611 5.9666 6.0495 0.7260 -0.6876 -0.0092
0.5402 -5.9015 -6.1779 -0.7259 0.6874 -0.0245
0.8132 -7.0725 -3.4472 -0.9013 0.4290 0.0607
6.8335 -4.5664 -3.1160 -0.7789 0.1004 -0.6191
0.0082 -6.1700 5.6566 -0.8208 -0.4458 0.3571
8.3079 1.8690 -3.7985 -0.0048 -0.0081 -1.0000
-5.2232 -1.5007 8.5044 -0.0786 -0.5888 0.8045
3.4139 0.2962 8.5278 -0.1283 -0.9841 -0.1231
1.7786 0.8479 -9.8266 0.1152 0.8740 -0.4721

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34984
_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         76.406
_diffrn_reflns_theta_min         3.258
_diffrn_ambient_temperature      293(2)
_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    -85.00  13.00   1.00    1.09    --  -42.10 107.00  41.00   98
  2  ω      9.00  85.00   1.00    1.09    --   42.10-107.00 -56.00   76
  3  ω    101.00 178.00   1.00    4.35    --  112.00 107.00  41.00   77
  4  ω     36.00 111.00   1.00    4.35    --  112.00-107.00 -56.00   75
  5  ω     10.00 118.00   1.00    1.09    --   42.10  77.00  30.00  108
  6  ω     18.00 116.00   1.00    1.09    --   42.10  38.00-120.00   98
  7  ω      1.00  82.00   1.00    1.09    --   42.10 -99.00-150.00   81
  8  ω      1.00  82.00   1.00    1.09    --   42.10 -99.00 -90.00   81
  9  ω     86.00 178.00   1.00    4.35    --  112.00  45.00-120.00   92
 10  ω     30.00 110.00   1.00    4.35    --  112.00 -95.00  90.00   80
 11  ω     39.00 113.00   1.00    4.35    --  112.00-111.00  30.00   74
 12  ω     39.00 113.00   1.00    4.35    --  112.00-111.00  60.00   74
 13  ω     39.00 138.00   1.00    4.35    --  112.00 -45.00 120.00   99
 14  ω    100.00 178.00   1.00    4.35    --  112.00 111.00 150.00   78
 15  ω    100.00 178.00   1.00    4.35    --  112.00 111.00-150.00   78
 16  ω     86.00 178.00   1.00    4.35    --  112.00  45.00-120.00   92
 17  ω     57.00 150.00   1.00    4.35    --  112.00 178.00-150.00   93
 18  ω     39.00 113.00   1.00    4.35    --  112.00-111.00-150.00   74
 19  ω     36.00 140.00   1.00    4.35    --  112.00 -30.00 -90.00  104
 20  ω     83.00 178.00   1.00    4.35    --  112.00  61.00 -90.00   95
 21  ω    100.00 178.00   1.00    4.35    --  112.00 111.00-120.00   78
 22  ω     36.00 140.00   1.00    4.35    --  112.00 -30.00 -90.00  104
 23  ω     39.00 113.00   1.00    4.35    --  112.00-111.00 -30.00   74
 24  ω     98.00 166.00   1.00    4.35    --  112.00  15.00-120.00   68
 25  ω     98.00 166.00   1.00    4.35    --  112.00  15.00-120.00   68
 26  ω     45.00 100.00   1.00    4.35    --  112.00-111.00   0.00   55
 27  ω     85.00 110.00   1.00    4.35    --  112.00 -95.00  90.00   25
 28  ω    114.00 139.00   1.00    4.35    --  112.00 111.00 -60.00   25
 29  ω     71.00  96.00   1.00    4.35    --  112.00 -95.00-180.00   25
 30  ω     50.00  76.00   1.00    4.35    --  112.00 -95.00   0.00   26
 31  ω     57.00  83.00   1.00    4.35    --  112.00 -95.00 -30.00   26
 32  ω    145.00 178.00   1.00    4.35    --  112.00 111.00-180.00   33
 33  ω     97.00 126.00   1.00    4.35    --  112.00 -61.00 150.00   29
 34  ω    100.00 140.00   1.00    4.35    --  112.00 111.00-180.00   40
;
_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      -0.0321505000
_diffrn_orient_matrix_UB_12      0.1269483000
_diffrn_orient_matrix_UB_13      -0.0065884000
_diffrn_orient_matrix_UB_21      -0.0418223000
_diffrn_orient_matrix_UB_22      -0.0176795000
_diffrn_orient_matrix_UB_23      -0.0980378000
_diffrn_orient_matrix_UB_31      -0.1005424000
_diffrn_orient_matrix_UB_32      -0.0332854000
_diffrn_orient_matrix_UB_33      0.0269702000
_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                4673
_reflns_number_total             5054
_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 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.046
_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)+(0.0641P)²+0.4801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1192
_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:
 C25(H25), C1(H1), C16(H16), C24(H24), C22(H22), C19(H19), C23(H23), C36(H36),
 C7(H7), C20(H20), C32(H32), C6(H6), C12(H12), C33(H33), C2(H2), C4(H4),
 C35(H35), C11(H11), C3(H3)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_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
N13 N 0.52024(7) 0.25577(10) 0.50297(7) 0.0396(2) Uani 1 1 d . . . . .
N10 N 0.58059(8) 0.30065(11) 0.33789(8) 0.0437(3) Uani 1 1 d . . . . .
C26 C 0.23000(7) 0.64720(9) 0.39844(7) 0.0282(2) Uani 1 1 d . . . . .
C29 C 0.33922(8) 0.44665(9) 0.31339(7) 0.0284(2) Uani 1 1 d . . . . .
C28 C 0.32814(7) 0.45997(9) 0.40699(7) 0.0280(2) Uani 1 1 d . . . . .
C15 C 0.38395(8) 0.38768(10) 0.46863(7) 0.0306(2) Uani 1 1 d . . . . .
C18 C 0.22930(8) 0.51356(10) 0.52367(7) 0.0315(2) Uani 1 1 d . . . . .
C25 C 0.27846(8) 0.69920(10) 0.33258(7) 0.0310(2) Uani 1 1 d . . . . .
H25 H 0.332914 0.662930 0.314738 0.037 Uiso 1 1 calc R U . . .
C27 C 0.26137(7) 0.53910(10) 0.44124(7) 0.0282(2) Uani 1 1 d . . . . .
C30 C 0.26107(8) 0.46859(9) 0.24107(7) 0.0306(2) Uani 1 1 d . . . . .
C9 C 0.49561(8) 0.34465(10) 0.35968(8) 0.0329(2) Uani 1 1 d . . . . .
C14 C 0.46834(8) 0.32667(10) 0.44367(7) 0.0317(2) Uani 1 1 d . . . . .
C21 C 0.15141(8) 0.70917(10) 0.42775(7) 0.0327(2) Uani 1 1 d . . . . .
C17 C 0.27665(8) 0.42480(10) 0.57908(7) 0.0329(2) Uani 1 1 d . . . . .
C8 C 0.42770(8) 0.40069(10) 0.29181(7) 0.0326(2) Uani 1 1 d . . . . .
C1 C 0.16161(8) 0.48655(10) 0.25324(8) 0.0354(3) Uani 1 1 d . . . . .
H1 H 0.144185 0.482051 0.309897 0.042 Uiso 1 1 calc R U . . .
C31 C 0.24140(9) 0.38933(10) 0.66309(7) 0.0338(2) Uani 1 1 d . . . . .
C16 C 0.35801(8) 0.37206(11) 0.55431(7) 0.0344(2) Uani 1 1 d . . . . .
H16 H 0.396779 0.325252 0.594502 0.041 Uiso 1 1 calc R U . . .
C5 C 0.28278(9) 0.46558(11) 0.15291(8) 0.0371(3) Uani 1 1 d . . . . .
C24 C 0.24703(9) 0.80181(11) 0.29443(8) 0.0374(3) Uani 1 1 d . . . . .
H24 H 0.280724 0.834455 0.251758 0.045 Uiso 1 1 calc R U . . .
C22 C 0.11842(9) 0.81247(11) 0.38533(8) 0.0395(3) Uani 1 1 d . . . . .
H22 H 0.064406 0.850359 0.402568 0.047 Uiso 1 1 calc R U . . .
C19 C 0.15160(9) 0.58070(12) 0.55204(8) 0.0394(3) Uani 1 1 d . . . . .
H19 H 0.128393 0.561899 0.604669 0.047 Uiso 1 1 calc R U . . .
C23 C 0.16447(10) 0.85793(11) 0.31927(9) 0.0418(3) Uani 1 1 d . . . . .
H23 H 0.141256 0.925412 0.291089 0.050 Uiso 1 1 calc R U . . .
C36 C 0.14576(10) 0.34851(12) 0.66286(8) 0.0419(3) Uani 1 1 d . . . . .
H36 H 0.102703 0.346609 0.610131 0.050 Uiso 1 1 calc R U . . .
C7 C 0.44721(10) 0.39792(12) 0.20258(8) 0.0412(3) Uani 1 1 d . . . . .
H7 H 0.507899 0.371611 0.190083 0.049 Uiso 1 1 calc R U . . .
C20 C 0.11147(9) 0.67051(12) 0.50405(8) 0.0403(3) Uani 1 1 d . . . . .
H20 H 0.056966 0.707751 0.520946 0.048 Uiso 1 1 calc R U . . .
C34 C 0.17598(10) 0.31243(11) 0.82017(8) 0.0414(3) Uani 1 1 d . . . . .
C32 C 0.30412(9) 0.38981(12) 0.74272(8) 0.0394(3) Uani 1 1 d . . . . .
H32 H 0.368661 0.415451 0.744391 0.047 Uiso 1 1 calc R U . . .
C6 C 0.37852(10) 0.43308(12) 0.13597(8) 0.0437(3) Uani 1 1 d . . . . .
H6 H 0.393909 0.436072 0.078554 0.052 Uiso 1 1 calc R U . . .
C12 C 0.60076(9) 0.21023(12) 0.47888(9) 0.0428(3) Uani 1 1 d . . . . .
H12 H 0.637642 0.159366 0.517126 0.051 Uiso 1 1 calc R U . . .
C33 C 0.27112(10) 0.35217(13) 0.82021(8) 0.0445(3) Uani 1 1 d . . . . .
H33 H 0.314005 0.353825 0.873046 0.053 Uiso 1 1 calc R U . . .
C2 C 0.09043(9) 0.51043(12) 0.18333(9) 0.0449(3) Uani 1 1 d . . . . .
H2 H 0.025692 0.522446 0.193122 0.054 Uiso 1 1 calc R U . . .
C4 C 0.20809(11) 0.49258(13) 0.08219(8) 0.0487(3) Uani 1 1 d . . . . .
H4 H 0.223095 0.493759 0.024614 0.058 Uiso 1 1 calc R U . . .
C35 C 0.11398(10) 0.31072(12) 0.74020(9) 0.0439(3) Uani 1 1 d . . . . .
H35 H 0.049847 0.283683 0.738490 0.053 Uiso 1 1 calc R U . . .
C11 C 0.63243(9) 0.23576(13) 0.39805(10) 0.0458(3) Uani 1 1 d . . . . .
H11 H 0.692232 0.205946 0.386211 0.055 Uiso 1 1 calc R U . . .
C3 C 0.11453(11) 0.51687(14) 0.09730(9) 0.0524(4) Uani 1 1 d . . . . .
H3 H 0.066831 0.537652 0.050598 0.063 Uiso 1 1 calc R U . . .
C37 C 0.13978(14) 0.27161(15) 0.90369(10) 0.0604(4) Uani 1 1 d . . . . .
H37A H 0.194892 0.247606 0.945471 0.091 Uiso 1 1 calc R U . . .
H37B H 0.095530 0.208082 0.890221 0.091 Uiso 1 1 calc R U . . .
H37C H 0.105858 0.333152 0.928557 0.091 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
N13 C14 1.3518(15) . ?
N13 C12 1.3208(16) . ?
N10 C9 1.3544(14) . ?
N10 C11 1.3182(18) . ?
C26 C25 1.4150(14) . ?
C26 C27 1.4547(15) . ?
C26 C21 1.4185(14) . ?
C29 C28 1.4659(14) . ?
C29 C30 1.4502(15) . ?
C29 C8 1.4048(14) . ?
C28 C15 1.4065(15) . ?
C28 C27 1.4456(14) . ?
C15 C14 1.4516(14) . ?
C15 C16 1.4137(14) . ?
C18 C27 1.4204(14) . ?
C18 C17 1.4322(16) . ?
C18 C19 1.4347(15) . ?
C25 H25 0.9300 . ?
C25 C24 1.3714(16) . ?
C30 C1 1.4156(16) . ?
C30 C5 1.4184(15) . ?
C9 C14 1.4000(15) . ?
C9 C8 1.4482(16) . ?
C21 C22 1.4097(17) . ?
C21 C20 1.4264(16) . ?
C17 C31 1.4899(14) . ?
C17 C16 1.3705(16) . ?
C8 C7 1.4245(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.3708(17) . ?
C31 C36 1.3930(17) . ?
C31 C32 1.3882(17) . ?
C16 H16 0.9300 . ?
C5 C6 1.4225(18) . ?
C5 C4 1.4162(18) . ?
C24 H24 0.9300 . ?
C24 C23 1.4027(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.3677(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.3489(18) . ?
C23 H23 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.3853(17) . ?
C7 H7 0.9300 . ?
C7 C6 1.3498(19) . ?
C20 H20 0.9300 . ?
C34 C33 1.383(2) . ?
C34 C35 1.388(2) . ?
C34 C37 1.5072(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.3940(17) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.395(2) . ?
C33 H33 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.400(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.363(2) . ?
C35 H35 0.9300 . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 N13 C14 116.12(11) . . ?
C11 N10 C9 116.35(11) . . ?
C25 C26 C27 123.40(9) . . ?
C25 C26 C21 117.24(10) . . ?
C21 C26 C27 119.20(9) . . ?
C30 C29 C28 123.95(9) . . ?
C8 C29 C28 118.54(10) . . ?
C8 C29 C30 117.28(10) . . ?
C15 C28 C29 117.97(9) . . ?
C15 C28 C27 116.83(9) . . ?
C27 C28 C29 125.16(9) . . ?
C28 C15 C14 119.71(10) . . ?
C28 C15 C16 120.87(10) . . ?
C16 C15 C14 119.41(10) . . ?
C27 C18 C17 120.26(10) . . ?
C27 C18 C19 119.13(10) . . ?
C17 C18 C19 120.57(10) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.57(10) . . ?
C24 C25 H25 119.2 . . ?
C28 C27 C26 123.42(9) . . ?
C18 C27 C26 118.06(9) . . ?
C18 C27 C28 118.41(10) . . ?
C1 C30 C29 123.27(10) . . ?
C1 C30 C5 117.39(10) . . ?
C5 C30 C29 119.24(10) . . ?
N10 C9 C14 121.04(11) . . ?
N10 C9 C8 118.90(10) . . ?
C14 C9 C8 119.75(9) . . ?
N13 C14 C15 119.13(10) . . ?
N13 C14 C9 121.49(10) . . ?
C9 C14 C15 119.36(10) . . ?
C26 C21 C20 119.39(10) . . ?
C22 C21 C26 119.83(10) . . ?
C22 C21 C20 120.62(10) . . ?
C18 C17 C31 122.28(10) . . ?
C16 C17 C18 118.62(10) . . ?
C16 C17 C31 119.09(10) . . ?
C29 C8 C9 119.55(10) . . ?
C29 C8 C7 120.99(11) . . ?
C7 C8 C9 119.15(10) . . ?
C30 C1 H1 119.3 . . ?
C2 C1 C30 121.43(12) . . ?
C2 C1 H1 119.3 . . ?
C36 C31 C17 120.59(11) . . ?
C32 C31 C17 121.18(11) . . ?
C32 C31 C36 118.13(11) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.04(10) . . ?
C17 C16 H16 119.5 . . ?
C30 C5 C6 119.91(11) . . ?
C4 C5 C30 119.59(12) . . ?
C4 C5 C6 120.48(12) . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.53(11) . . ?
C23 C24 H24 119.7 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.16(11) . . ?
C23 C22 H22 119.4 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.42(10) . . ?
C20 C19 H19 119.3 . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.37(11) . . ?
C22 C23 H23 120.3 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.82(12) . . ?
C35 C36 H36 119.6 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.68(11) . . ?
C6 C7 H7 119.7 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 120.96(10) . . ?
C19 C20 H20 119.5 . . ?
C33 C34 C35 117.86(11) . . ?
C33 C34 C37 121.69(13) . . ?
C35 C34 C37 120.45(13) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.52(12) . . ?
C33 C32 H32 119.7 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.51(11) . . ?
C7 C6 H6 119.7 . . ?
N13 C12 H12 118.8 . . ?
N13 C12 C11 122.31(12) . . ?
C11 C12 H12 118.8 . . ?
C34 C33 C32 121.39(12) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.45(12) . . ?
C3 C2 H2 119.8 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 120.93(12) . . ?
C3 C4 H4 119.5 . . ?
C36 C35 C34 121.28(12) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
N10 C11 C12 122.32(11) . . ?
N10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.81(12) . . ?
C4 C3 H3 120.1 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
N13 C12 C11 N10 -4.8(2) . . . . ?
N10 C9 C14 N13 -6.65(19) . . . . ?
N10 C9 C14 C15 171.76(11) . . . . ?
N10 C9 C8 C29 179.94(11) . . . . ?
N10 C9 C8 C7 6.23(18) . . . . ?
C26 C25 C24 C23 -0.71(18) . . . . ?
C26 C21 C22 C23 -3.73(19) . . . . ?
C26 C21 C20 C19 4.5(2) . . . . ?
C29 C28 C15 C14 17.00(16) . . . . ?
C29 C28 C15 C16 -161.96(11) . . . . ?
C29 C28 C27 C26 -28.53(17) . . . . ?
C29 C28 C27 C18 155.41(11) . . . . ?
C29 C30 C1 C2 178.03(12) . . . . ?
C29 C30 C5 C6 4.57(17) . . . . ?
C29 C30 C5 C4 -176.83(11) . . . . ?
C29 C8 C7 C6 -4.0(2) . . . . ?
C28 C29 C30 C1 -10.91(17) . . . . ?
C28 C29 C30 C5 172.94(10) . . . . ?
C28 C29 C8 C9 13.66(16) . . . . ?
C28 C29 C8 C7 -172.75(11) . . . . ?
C28 C15 C14 N13 -178.75(11) . . . . ?
C28 C15 C14 C9 2.80(17) . . . . ?
C28 C15 C16 C17 1.45(18) . . . . ?
C15 C28 C27 C26 153.83(10) . . . . ?
C15 C28 C27 C18 -22.24(15) . . . . ?
C18 C17 C31 C36 58.87(17) . . . . ?
C18 C17 C31 C32 -124.78(13) . . . . ?
C18 C17 C16 C15 -12.22(18) . . . . ?
C18 C19 C20 C21 -6.3(2) . . . . ?
C25 C26 C27 C28 -15.93(17) . . . . ?
C25 C26 C27 C18 160.15(10) . . . . ?
C25 C26 C21 C22 6.20(16) . . . . ?
C25 C26 C21 C20 -169.24(11) . . . . ?
C25 C24 C23 C22 3.4(2) . . . . ?
C27 C26 C25 C24 -179.38(11) . . . . ?
C27 C26 C21 C22 -178.28(11) . . . . ?
C27 C26 C21 C20 6.29(17) . . . . ?
C27 C28 C15 C14 -165.19(10) . . . . ?
C27 C28 C15 C16 15.86(16) . . . . ?
C27 C18 C17 C31 -175.71(11) . . . . ?
C27 C18 C17 C16 5.24(17) . . . . ?
C27 C18 C19 C20 -2.94(19) . . . . ?
C30 C29 C28 C15 149.05(11) . . . . ?
C30 C29 C28 C27 -28.57(17) . . . . ?
C30 C29 C8 C9 -161.06(11) . . . . ?
C30 C29 C8 C7 12.53(17) . . . . ?
C30 C1 C2 C3 0.5(2) . . . . ?
C30 C5 C6 C7 4.3(2) . . . . ?
C30 C5 C4 C3 -2.7(2) . . . . ?
C9 N10 C11 C12 2.0(2) . . . . ?
C9 C8 C7 C6 169.58(13) . . . . ?
C14 N13 C12 C11 1.7(2) . . . . ?
C14 C15 C16 C17 -177.50(11) . . . . ?
C14 C9 C8 C29 6.31(17) . . . . ?
C14 C9 C8 C7 -167.40(12) . . . . ?
C21 C26 C25 C24 -4.06(17) . . . . ?
C21 C26 C27 C28 168.83(10) . . . . ?
C21 C26 C27 C18 -15.09(15) . . . . ?
C21 C22 C23 C24 -1.2(2) . . . . ?
C17 C18 C27 C26 -164.18(10) . . . . ?
C17 C18 C27 C28 12.10(16) . . . . ?
C17 C18 C19 C20 174.67(13) . . . . ?
C17 C31 C36 C35 177.17(12) . . . . ?
C17 C31 C32 C33 -177.51(12) . . . . ?
C8 C29 C28 C15 -25.30(15) . . . . ?
C8 C29 C28 C27 157.09(11) . . . . ?
C8 C29 C30 C1 163.50(11) . . . . ?
C8 C29 C30 C5 -12.65(16) . . . . ?
C8 C9 C14 N13 166.84(11) . . . . ?
C8 C9 C14 C15 -14.75(17) . . . . ?
C8 C7 C6 C5 -4.6(2) . . . . ?
C1 C30 C5 C6 -171.81(11) . . . . ?
C1 C30 C5 C4 6.78(17) . . . . ?
C1 C2 C3 C4 3.9(2) . . . . ?
C31 C17 C16 C15 168.70(11) . . . . ?
C31 C36 C35 C34 0.1(2) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C16 C15 C14 N13 0.21(17) . . . . ?
C16 C15 C14 C9 -178.23(11) . . . . ?
C16 C17 C31 C36 -122.08(14) . . . . ?
C16 C17 C31 C32 54.26(17) . . . . ?
C5 C30 C1 C2 -5.75(18) . . . . ?
C5 C4 C3 C2 -2.7(2) . . . . ?
C22 C21 C20 C19 -170.89(13) . . . . ?
C19 C18 C27 C26 13.45(16) . . . . ?
C19 C18 C27 C28 -170.28(11) . . . . ?
C19 C18 C17 C31 6.70(18) . . . . ?
C19 C18 C17 C16 -172.35(12) . . . . ?
C36 C31 C32 C33 -1.07(19) . . . . ?
C20 C21 C22 C23 171.65(13) . . . . ?
C32 C31 C36 C35 0.7(2) . . . . ?
C6 C5 C4 C3 175.89(14) . . . . ?
C12 N13 C14 C15 -174.63(11) . . . . ?
C12 N13 C14 C9 3.79(18) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C4 C5 C6 C7 -174.33(13) . . . . ?
C35 C34 C33 C32 0.2(2) . . . . ?
C11 N10 C9 C14 3.49(19) . . . . ?
C11 N10 C9 C8 -170.05(12) . . . . ?
C37 C34 C33 C32 -179.99(13) . . . . ?
C37 C34 C35 C36 179.62(13) . . . . ?

_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 2.109
_oxdiff_exptl_absorpt_empirical_full_min 0.391
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_d_59_100_autored
_database_code_depnum_ccdc_archive 'CCDC 2544977'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;North Caucasus Federal University
Russia
;
_audit_update_record             
;
2026-04-09 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2025-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
20-(p-Tolyl)naphtho[2,1-a]phenanthro[4,3-c]phenazine
_chemical_formula_moiety         'C39 H24 N2'
_chemical_formula_sum            'C39 H24 N2'
_chemical_formula_weight         520.60
_chemical_melting_point          516-517
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.22270(10)
_cell_length_b                   25.4579(3)
_cell_length_c                   30.8912(4)
_cell_angle_alpha                106.9620(10)
_cell_angle_beta                 92.9770(10)
_cell_angle_gamma                94.0390(10)
_cell_volume                     5403.86(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46051
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      76.0500
_cell_measurement_theta_min      2.9960
_cell_oxdiff_angle_alpha         106.9615(10)
_cell_oxdiff_angle_beta          92.9767(9)
_cell_oxdiff_angle_gamma         94.0390(9)
_cell_oxdiff_length_a            7.22273(7)
_cell_oxdiff_length_b            25.4579(3)
_cell_oxdiff_length_c            30.8912(3)
_cell_oxdiff_measurement_reflns_used 46051
_cell_oxdiff_volume              5403.90(10)
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
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    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 4 0.1454
0 9 12 0.0840
1 15 -11 0.0769
-3 6 -15 0.1245
-4 -5 -7 0.1263
0 -15 14 0.0854
0 11 11 0.0808
-4 -3 5 0.1509
0 -11 -11 0.0619
0 -11 19 0.0953
-1 -13 15 0.1004
-3 -6 -6 0.1259
-3 2 -16 0.1010
0 11 -18 0.0831
0 -9 -12 0.0517
-4 -5 5 0.1476
-3 14 -4 0.1313
4 5 -6 0.1513
3 10 -10 0.0939

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
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
-4.3483 -4.9952 4.3663 0.4639 -0.1617 -0.8710
-0.0411 9.4890 12.2400 0.7409 -0.2630 0.6179
1.1810 15.1208 -10.5828 -0.3304 -0.6977 0.6356
-2.9134 6.0067 -14.9286 -0.3663 -0.7671 -0.5267
-3.6556 -5.1136 -6.7451 -0.1146 -0.2356 -0.9651
0.0240 -14.6823 13.9880 0.4021 0.8471 -0.3475
0.0399 10.6133 10.7868 0.6856 -0.3246 0.6516
-4.4940 -3.1618 4.7922 0.5270 -0.2528 -0.8114
-0.1441 -10.6628 -10.6514 -0.6719 0.3180 -0.6689
0.0292 -10.5307 18.5037 0.6851 0.7230 -0.0889
-1.4326 -12.8083 14.9767 0.5963 0.6280 -0.5000
-3.4447 -6.4457 -6.4314 -0.1395 -0.1504 -0.9787
-2.5029 1.8060 -15.9833 -0.5206 -0.5517 -0.6516
0.3311 11.2775 -17.9576 -0.6752 -0.7123 0.1919
0.1656 -9.3835 -12.4132 -0.7571 0.2687 -0.5955
-4.3789 -4.5357 5.0301 0.5054 -0.1765 -0.8446
-2.7387 14.0522 -3.7109 0.2847 -0.9574 0.0488
4.2981 4.8986 -6.3367 -0.5541 0.1344 0.8215
3.3449 9.8705 -9.6416 -0.5481 -0.2296 0.8043

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0264
_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       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            93542
_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         76.348
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_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    -50.00  15.00   1.00    2.00    --  -41.35  95.00-108.00   65
  2  ω     26.00  65.00   1.00    2.00    --   41.35 -95.00 141.00   39
  3  ω    105.00 146.00   1.00    8.00    --  112.00  95.00-108.00   41
  4  ω     65.00 103.00   1.00    8.00    --  112.00 -95.00 141.00   38
  5  ω    -65.00 -17.00   1.00    2.00    --  -41.35 -38.00 150.00   48
  6  ω   -115.00 -79.00   1.00    2.00    --  -41.35 -38.00 150.00   36
  7  ω     24.00 116.00   1.00    2.00    --   41.35  38.00  30.00   92
  8  ω     40.00  84.00   1.00    2.00    --   41.35-125.00  60.00   44
  9  ω     18.00  69.00   1.00    2.00    --   41.35 -77.00-150.00   51
 10  ω     27.00 116.00   1.00    2.00    --   41.35  38.00 120.00   89
 11  ω     83.00 129.00   1.00    8.00    --  112.00  61.00 -60.00   46
 12  ω     58.00 106.00   1.00    8.00    --  112.00-111.00 120.00   48
 13  ω     37.00  72.00   1.00    8.00    --  112.00 -77.00 -60.00   35
 14  ω     79.00 109.00   1.00    8.00    --  112.00-111.00 -60.00   30
 15  ω     39.00  65.00   1.00    8.00    --  112.00-111.00   0.00   26
 16  ω     83.00 109.00   1.00    8.00    --  112.00-111.00-150.00   26
 17  ω     86.00 115.00   1.00    8.00    --  112.00  61.00-120.00   29
 18  ω     60.00 105.00   1.00    8.00    --  112.00-111.00  30.00   45
 19  ω     39.00  64.00   1.00    8.00    --  112.00-111.00 -60.00   25
 20  ω     53.00  80.00   1.00    8.00    --  112.00-111.00-120.00   27
 21  ω     43.00  69.00   1.00    8.00    --  112.00 -61.00-150.00   26
 22  ω    104.00 138.00   1.00    8.00    --  112.00 -84.00 116.82   34
 23  ω     37.00  91.00   1.00    8.00    --  112.00 -30.00  90.00   54
 24  ω     95.00 140.00   1.00    8.00    --  112.00 -30.00  90.00   45
 25  ω     72.00 100.00   1.00    8.00    --  112.00 -95.00-150.00   28
 26  ω     73.00 109.00   1.00    8.00    --  112.00-111.00  90.00   36
 27  ω     76.00 113.00   1.00    8.00    --  112.00 -77.00 120.00   37
 28  ω     75.00 109.00   1.00    8.00    --  112.00-111.00   0.00   34
 29  ω    103.00 167.00   1.00    8.00    --  112.00  77.00 150.00   64
 30  ω     62.00 109.00   1.00    8.00    --  112.00-111.00 150.00   47
 31  ω     76.00 139.00   1.00    8.00    --  112.00 -61.00  90.00   63
 32  ω     49.00 101.00   1.00    8.00    --  112.00 -95.00 -90.00   52
 33  ω     75.00 107.00   1.00    8.00    --  112.00-111.00  60.00   32
 34  ω    118.00 144.00   1.00    8.00    --  112.00  15.00 -30.00   26
 35  ω     32.00  83.00   1.00    8.00    --  112.00 -84.00 116.82   51
 36  ω     66.00 102.00   1.00    8.00    --  112.00 -95.00 -60.00   36
 37  ω     40.00 100.00   1.00    8.00    --  112.00 -65.00  -1.38   60
 38  ω     39.00  65.00   1.00    8.00    --  112.00 -95.00 -60.00   26
 39  ω     75.00 106.00   1.00    8.00    --  112.00-111.00 -90.00   31
 40  ω    103.00 129.00   1.00    8.00    --  112.00 -45.00  90.00   26
 41  ω    129.00 178.00   1.00    8.00    --  112.00  61.00-150.00   49
 42  ω    105.00 132.00   1.00    8.00    --  112.00  15.00  60.00   27
 43  ω    153.00 178.00   1.00    8.00    --  112.00  15.00  60.00   25
 44  ω     42.00  68.00   1.00    8.00    --  112.00 -61.00 -60.00   26
 45  ω     93.00 119.00   1.00    8.00    --  112.00 -61.00 -60.00   26
 46  ω     31.00  56.00   1.00    8.00    --  112.00 -95.00-150.00   25
 47  ω     43.00  72.00   1.00    8.00    --  112.00-111.00 -90.00   29
 48  ω    115.00 177.00   1.00    8.00    --  112.00  45.00  60.00   62
 49  ω    123.00 169.00   1.00    8.00    --  112.00  77.00   0.00   46
 50  ω     39.00  87.00   1.00    8.00    --  112.00 -45.00  30.00   48
 51  ω    142.00 168.00   1.00    8.00    --  112.00  61.00 -60.00   26
 52  ω     37.00  74.00   1.00    8.00    --  112.00 -77.00 -30.00   37
 53  ω     77.00 117.00   1.00    8.00    --  112.00 -26.00 -91.62   40
 54  ω     66.00  91.00   1.00    8.00    --  112.00  15.00 -90.00   25
 55  ω    152.00 177.00   1.00    8.00    --  112.00  15.00 -90.00   25
 56  ω    112.00 138.00   1.00    8.00    --  112.00 111.00 120.00   26
 57  ω    104.00 129.00   1.00    8.00    --  112.00  77.00 -90.00   25
 58  ω     38.00  63.00   1.00    8.00    --  112.00 -95.00   0.00   25
 59  ω     75.00 102.00   1.00    8.00    --  112.00 -95.00   0.00   27
 60  ω     55.00  80.00   1.00    8.00    --  112.00 -95.00  90.00   25
 61  ω     63.00 100.00   1.00    8.00    --  112.00 178.00-150.00   37
 62  ω    118.00 144.00   1.00    8.00    --  112.00  45.00  90.00   26
 63  ω     84.00 109.00   1.00    8.00    --  112.00  61.00 -30.00   25
 64  ω    140.00 166.00   1.00    8.00    --  112.00  61.00 -30.00   26
 65  ω     87.00 136.00   1.00    8.00    --  112.00  61.00  30.00   49
 66  ω    141.00 175.00   1.00    8.00    --  112.00  61.00  30.00   34
 67  ω     96.00 129.00   1.00    8.00    --  112.00 -77.00 -60.00   33
 68  ω     40.00  66.00   1.00    8.00    --  112.00 -61.00  30.00   26
 69  ω     90.00 115.00   1.00    8.00    --  112.00 -61.00  30.00   25
 70  ω     96.00 133.00   1.00    8.00    --  112.00 -63.00  72.54   37
 71  ω    152.00 178.00   1.00    8.00    --  112.00  30.00   0.00   26
 72  ω     83.00 109.00   1.00    8.00    --  112.00 -88.00  27.28   26
 73  ω     66.00 100.00   1.00    8.00    --  112.00 -15.00   0.00   34
 74  ω    116.00 145.00   1.00    8.00    --  112.00 -15.00   0.00   29
 75  ω     85.00 137.00   1.00    8.00    --  112.00  30.00   0.00   52
;
_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      -0.0793190000
_diffrn_orient_matrix_UB_12      0.0171965000
_diffrn_orient_matrix_UB_13      0.0469357000
_diffrn_orient_matrix_UB_21      0.1020651000
_diffrn_orient_matrix_UB_22      -0.0446757000
_diffrn_orient_matrix_UB_23      0.0134883000
_diffrn_orient_matrix_UB_31      0.1711069000
_diffrn_orient_matrix_UB_32      0.0417535000
_diffrn_orient_matrix_UB_33      0.0186900000
_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                20299
_reflns_number_total             22404
_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 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.90 64-bit (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1592
_refine_ls_number_reflns         22404
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.041
_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)+(0.0436P)²+1.9277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1036
_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
 C15C-C16C \\sim C15C-C16D
 with sigma of 0.02
 C16C-C17C \\sim C16D-C17C
 with sigma of 0.02
 C16C-C19C \\sim C16D-C19D
 with sigma of 0.02
 C19C-C20C \\sim C19D-C20D
 with sigma of 0.02
 C19C-C24C \\sim C19D-C24D
 with sigma of 0.02
 C20C-C21C \\sim C20D-C21D
 with sigma of 0.02
 C24C-C23C \\sim C24D-C23D
 with sigma of 0.02
 C21C-C22C \\sim C21D-C22D
 with sigma of 0.02
 C23C-C22C \\sim C23D-C22D
 with sigma of 0.02
 C22C-C25C \\sim C22D-C25D
 with sigma of 0.02
 C19A-C20A \\sim C19A-C1
 with sigma of 0.02
 C19A-C24A \\sim C19A-C4
 with sigma of 0.02
 C22A-C23A \\sim C22A-C1A
 with sigma of 0.02
 C22A-C21A \\sim C22A-C1B
 with sigma of 0.02
 C20A-C21A \\sim C1-C1B
 with sigma of 0.02
 C24A-C23A \\sim C4-C1A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C16C, C19C, C20C, C24C, C21C, C23C, C22C, C25C, C16D, C19D, C20D, C24D, C21D,
 C23D, C22D, C25D, C16A, C19A, C22A, C25A, C20A, C24A, C23A, C21A, C1, C4, C1A,
 C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H17A)=Sof(C16D)=Sof(C19D)=Sof(C20D)=Sof(H20D)=Sof(C24D)=Sof(H24D)=
 Sof(C21D)=Sof(H21D)=Sof(C23D)=Sof(H23D)=Sof(C22D)=Sof(C25D)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C16C)=Sof(H17C)=Sof(C19C)=Sof(C20C)=Sof(H20C)=Sof(C24C)=Sof(H24C)=
 Sof(C21C)=Sof(H21C)=Sof(C23C)=Sof(H23C)=Sof(C22C)=Sof(C25C)=Sof(H25A)=
 Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C4)=Sof(H4)=Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=1-FVAR(2)
 Sof(C20A)=Sof(H20A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=Sof(C21A)=
 Sof(H21A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C17B(H17D), C30(H30), C41(H41), C40(H40), C41C(H41C), C36(H36),
 C35C(H35C), C17(H17), C40B(H40B), C40C(H40C), C41A(H41A), C35B(H35B), C27(H27),
  C9B(H9B), C41B(H41B), C38(H38), C30B(H30B), C6C(H6C), C26(H26), C6B(H6B),
 C40A(H40A), C26B(H26B), C30C(H30C), C27B(H27B), C17A(H17B), C9C(H9C), C7C(H7C),
  C6A(H6A), C37(H37), C36B(H36B), C9(H9), C17C(H17A), C17C(H17C), C20B(H20B),
 C7B(H7B), C38B(H38B), C36C(H36C), C20(H20), C8A(H8A), C23B(H23B), C7A(H7A),
 C9A(H9A), C24B(H24B), C8B(H8B), C30A(H30A), C21B(H21B), C31B(H31B), C26C(H26C),
  C8C(H8C), C31(H31), C37C(H37C), C38C(H38C), C33B(H33B), C33(H33), C27C(H27C),
 C35A(H35A), C6(H6), C31C(H31C), C33C(H33C), C32B(H32B), C37B(H37B), C20C(H20C),
  C26A(H26A), C21(H21), C24(H24), C8(H8), C32(H32), C7(H7), C27A(H27A),
 C32C(H32C), C23(H23), C24C(H24C), C33A(H33A), C31A(H31A), C38A(H38A),
 C36A(H36A), C21C(H21C), C23C(H23C), C32A(H32A), C37A(H37A), C20A(H20A),
 C24A(H24A), C23A(H23A), C21A(H21A), C20D(H20D), C24D(H24D), C21D(H21D),
 C23D(H23D), C1(H1), C4(H4), C1A(H1A), C1B(H1B)
5.b Idealised Me refined as rotating group:
 C25B(H25J,H25K,H25L), C25(H25M,H25N,H25O), C25A(H25G,H25H,H25I), C25C(H25A,
 H25B,H25C), C25D(H25D,H25E,H25F)
;
_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
N1B N 0.74477(13) 0.81952(4) 0.67622(3) 0.02142(19) Uani 1 1 d . . . . .
N4A N 1.00948(14) 0.55063(4) 0.83169(3) 0.0237(2) Uani 1 1 d . . . . .
N4B N 0.91570(14) 0.92510(4) 0.68210(3) 0.0228(2) Uani 1 1 d . . . . .
N4C N 1.37704(14) 0.83244(4) 0.62623(4) 0.0241(2) Uani 1 1 d . . . . .
N1 N 0.66465(14) 0.51132(5) 0.13864(4) 0.0254(2) Uani 1 1 d . . . . .
N4 N 0.48711(14) 0.40408(4) 0.09707(3) 0.0246(2) Uani 1 1 d . . . . .
N1A N 0.88442(14) 0.55053(5) 0.91705(4) 0.0253(2) Uani 1 1 d . . . . .
N1C N 1.24845(14) 0.86202(4) 0.71437(4) 0.0244(2) Uani 1 1 d . . . . .
C13 C 0.48377(15) 0.47706(5) 0.23723(4) 0.0201(2) Uani 1 1 d . . . . .
C34 C 0.40457(15) 0.37913(5) 0.24243(4) 0.0200(2) Uani 1 1 d . . . . .
C14 C 0.44644(16) 0.50839(5) 0.28238(4) 0.0206(2) Uani 1 1 d . . . . .
C11 C 0.40983(15) 0.39664(5) 0.16942(4) 0.0210(2) Uani 1 1 d . . . . .
C18B C 0.82116(15) 0.78552(5) 0.59874(4) 0.0205(2) Uani 1 1 d . . . . .
C35 C 0.47623(16) 0.39040(5) 0.28819(4) 0.0213(2) Uani 1 1 d . . . . .
H35 H 0.537490 0.425713 0.303560 0.026 Uiso 1 1 calc R U . . .
C2C C 1.33328(16) 0.89905(5) 0.69767(4) 0.0227(2) Uani 1 1 d . . . . .
C12 C 0.42719(15) 0.41796(5) 0.21662(4) 0.0197(2) Uani 1 1 d . . . . .
C3 C 0.48963(16) 0.42827(5) 0.14155(4) 0.0220(2) Uani 1 1 d . . . . .
C29B C 1.11253(16) 0.74543(5) 0.49944(4) 0.0227(2) Uani 1 1 d . . . . .
C2B C 0.82025(15) 0.83016(5) 0.64097(4) 0.0203(2) Uani 1 1 d . . . . .
C14B C 0.95402(16) 0.74673(5) 0.52701(4) 0.0216(2) Uani 1 1 d . . . . .
C34B C 0.97099(15) 0.86658(5) 0.52051(4) 0.0229(2) Uani 1 1 d . . . . .
C17B C 0.72871(16) 0.73334(5) 0.59448(4) 0.0223(2) Uani 1 1 d . . . . .
H17D H 0.670129 0.727190 0.619619 0.027 Uiso 1 1 calc R U . . .
C11B C 0.97058(15) 0.89426(5) 0.60300(4) 0.0215(2) Uani 1 1 d . . . . .
C13A C 1.13448(16) 0.68784(5) 0.94577(4) 0.0239(2) Uani 1 1 d . . . . .
C39 C 0.32069(16) 0.32504(5) 0.22017(4) 0.0219(2) Uani 1 1 d . . . . .
C2 C 0.58297(16) 0.48174(5) 0.16263(4) 0.0224(2) Uani 1 1 d . . . . .
C13B C 0.91404(15) 0.79478(5) 0.56240(4) 0.0206(2) Uani 1 1 d . . . . .
C18C C 1.36591(16) 0.95625(5) 0.72600(4) 0.0233(2) Uani 1 1 d . . . . .
C15 C 0.56264(17) 0.55711(5) 0.30461(4) 0.0231(2) Uani 1 1 d . . . . .
C12C C 1.47898(15) 0.98257(5) 0.66051(4) 0.0225(2) Uani 1 1 d . . . . .
C30 C 0.13053(16) 0.45976(5) 0.28242(4) 0.0238(2) Uani 1 1 d . . . . .
H30 H 0.127492 0.443816 0.250460 0.029 Uiso 1 1 calc R U . . .
C41 C 0.32421(16) 0.34249(5) 0.14777(4) 0.0226(2) Uani 1 1 d . . . . .
H41 H 0.303367 0.329915 0.115637 0.027 Uiso 1 1 calc R U . . .
C34C C 1.48654(16) 1.02377(5) 0.63649(4) 0.0238(2) Uani 1 1 d . . . . .
C12B C 0.95727(15) 0.85164(5) 0.56208(4) 0.0210(2) Uani 1 1 d . . . . .
C40 C 0.27225(16) 0.30877(5) 0.17262(4) 0.0237(2) Uani 1 1 d . . . . .
H40 H 0.203503 0.274284 0.158287 0.028 Uiso 1 1 calc R U . . .
C3A C 1.04090(16) 0.59462(5) 0.86788(4) 0.0229(2) Uani 1 1 d . . . . .
C18 C 0.58255(16) 0.50549(5) 0.21167(4) 0.0218(2) Uani 1 1 d . . . . .
C29 C 0.28755(16) 0.49495(5) 0.30559(4) 0.0215(2) Uani 1 1 d . . . . .
C41C C 1.52077(16) 0.91274(5) 0.58884(4) 0.0253(2) Uani 1 1 d . . . . .
H41C H 1.529011 0.875080 0.572768 0.030 Uiso 1 1 calc R U . . .
C28 C 0.28132(17) 0.52117(5) 0.35276(4) 0.0247(2) Uani 1 1 d . . . . .
C10C C 1.22661(16) 0.80909(5) 0.68727(4) 0.0250(2) Uani 1 1 d . . . . .
C19B C 0.59831(17) 0.64025(5) 0.54894(4) 0.0238(2) Uani 1 1 d . . . . .
C39B C 1.04193(16) 0.92102(5) 0.52323(4) 0.0256(2) Uani 1 1 d . . . . .
C16B C 0.72215(16) 0.69140(5) 0.55462(4) 0.0231(2) Uani 1 1 d . . . . .
C11C C 1.47073(15) 0.92726(5) 0.63464(4) 0.0230(2) Uani 1 1 d . . . . .
C5C C 1.29244(16) 0.79425(5) 0.64290(4) 0.0243(2) Uani 1 1 d . . . . .
C10B C 0.75385(16) 0.86155(5) 0.71531(4) 0.0225(2) Uani 1 1 d . . . . .
C18A C 1.01702(16) 0.64359(5) 0.94982(4) 0.0242(2) Uani 1 1 d . . . . .
C5B C 0.84087(16) 0.91457(5) 0.71825(4) 0.0232(2) Uani 1 1 d . . . . .
C36 C 0.45878(18) 0.35131(5) 0.31065(4) 0.0263(2) Uani 1 1 d . . . . .
H36 H 0.511660 0.359458 0.340934 0.032 Uiso 1 1 calc R U . . .
C16 C 0.68552(17) 0.58061(5) 0.27916(4) 0.0243(2) Uani 1 1 d . . . . .
C11A C 1.12886(15) 0.64541(5) 0.86261(4) 0.0232(2) Uani 1 1 d . . . . .
C3C C 1.39790(15) 0.88419(5) 0.65308(4) 0.0226(2) Uani 1 1 d . . . . .
C13C C 1.45935(16) 0.99582(5) 0.70950(4) 0.0227(2) Uani 1 1 d . . . . .
C15B C 0.84034(17) 0.69712(5) 0.52025(4) 0.0231(2) Uani 1 1 d . . . . .
C3B C 0.90624(15) 0.88359(5) 0.64386(4) 0.0209(2) Uani 1 1 d . . . . .
C35C C 1.43809(16) 1.07836(5) 0.65546(4) 0.0261(2) Uani 1 1 d . . . . .
H35C H 1.406001 1.089744 0.686040 0.031 Uiso 1 1 calc R U . . .
C34A C 1.18867(16) 0.74518(5) 0.89064(4) 0.0268(2) Uani 1 1 d . . . . .
C17 C 0.68078(17) 0.55722(5) 0.23311(4) 0.0243(2) Uani 1 1 d . . . . .
H17 H 0.744924 0.576235 0.215285 0.029 Uiso 1 1 calc R U . . .
C39C C 1.52852(16) 1.00794(5) 0.59014(4) 0.0261(2) Uani 1 1 d . . . . .
C40B C 1.07908(16) 0.96133(5) 0.56647(5) 0.0259(2) Uani 1 1 d . . . . .
H40B H 1.134175 0.997031 0.568425 0.031 Uiso 1 1 calc R U . . .
C40C C 1.55663(17) 0.95188(5) 0.56802(4) 0.0273(2) Uani 1 1 d . . . . .
H40C H 1.600750 0.941962 0.538530 0.033 Uiso 1 1 calc R U . . .
C28B C 1.12160(18) 0.70002(5) 0.46026(4) 0.0258(2) Uani 1 1 d . . . . .
C14C C 1.52647(17) 1.04771(5) 0.74237(4) 0.0242(2) Uani 1 1 d . . . . .
C29C C 1.69029(17) 1.08187(5) 0.73732(4) 0.0251(2) Uani 1 1 d . . . . .
C41A C 1.17210(16) 0.64695(5) 0.81851(4) 0.0255(2) Uani 1 1 d . . . . .
H41A H 1.161729 0.613693 0.794136 0.031 Uiso 1 1 calc R U . . .
C14A C 1.22205(17) 0.72546(5) 0.98731(4) 0.0262(2) Uani 1 1 d . . . . .
C35B C 0.90861(16) 0.83061(5) 0.47698(4) 0.0256(2) Uani 1 1 d . . . . .
H35B H 0.850199 0.795125 0.474502 0.031 Uiso 1 1 calc R U . . .
C27 C 0.42534(19) 0.56302(5) 0.37602(4) 0.0277(2) Uani 1 1 d . . . . .
H27 H 0.430474 0.577579 0.408133 0.033 Uiso 1 1 calc R U . . .
C9B C 0.67277(17) 0.85303(5) 0.75388(4) 0.0264(2) Uani 1 1 d . . . . .
H9B H 0.612109 0.818036 0.752087 0.032 Uiso 1 1 calc R U . . .
C41B C 1.03620(16) 0.94901(5) 0.60486(4) 0.0239(2) Uani 1 1 d . . . . .
H41B H 1.050056 0.977110 0.633168 0.029 Uiso 1 1 calc R U . . .
C10 C 0.65853(17) 0.48765(6) 0.09325(4) 0.0269(2) Uani 1 1 d . . . . .
C38 C 0.29519(18) 0.28677(5) 0.24494(4) 0.0275(2) Uani 1 1 d . . . . .
H38 H 0.229681 0.251772 0.230592 0.033 Uiso 1 1 calc R U . . .
C30B C 1.26628(17) 0.78547(5) 0.51237(4) 0.0253(2) Uani 1 1 d . . . . .
H30B H 1.265358 0.815331 0.539307 0.030 Uiso 1 1 calc R U . . .
C6C C 1.26471(17) 0.73824(5) 0.61536(5) 0.0281(3) Uani 1 1 d . . . . .
H6C H 1.308095 0.727905 0.585802 0.034 Uiso 1 1 calc R U . . .
C19 C 0.81598(18) 0.63093(5) 0.30042(4) 0.0268(2) Uani 1 1 d . . . . .
C2A C 0.97452(16) 0.59468(5) 0.91091(4) 0.0236(2) Uani 1 1 d . . . . .
C5 C 0.57250(17) 0.43326(6) 0.07247(4) 0.0267(2) Uani 1 1 d . . . . .
C26 C 0.55434(18) 0.58200(5) 0.35255(4) 0.0267(2) Uani 1 1 d . . . . .
H26 H 0.640929 0.612329 0.368101 0.032 Uiso 1 1 calc R U . . .
C16A C 0.99287(18) 0.68812(6) 1.02978(4) 0.0281(3) Uani 1 1 d . . . . .
C12A C 1.15750(15) 0.69284(5) 0.89983(4) 0.0238(2) Uani 1 1 d . . . . .
C15C C 1.43723(17) 1.06437(5) 0.78328(4) 0.0264(2) Uani 1 1 d D . . . .
C10A C 0.85413(17) 0.50535(5) 0.88043(4) 0.0254(2) Uani 1 1 d . . . . .
C6B C 0.84675(17) 0.95761(5) 0.75995(4) 0.0271(2) Uani 1 1 d . . . . .
H6B H 0.903846 0.993192 0.762245 0.033 Uiso 1 1 calc R U . . .
C5A C 0.91518(16) 0.50564(5) 0.83736(4) 0.0245(2) Uani 1 1 d . . . . .
C40A C 1.22782(17) 0.69516(6) 0.81081(4) 0.0281(3) Uani 1 1 d . . . . .
H40A H 1.266582 0.695160 0.781894 0.034 Uiso 1 1 calc R U . . .
C39A C 1.22834(18) 0.74574(6) 0.84597(5) 0.0298(3) Uani 1 1 d . . . . .
C16C C 1.3219(13) 1.0255(2) 0.7956(2) 0.031(2) Uani 0.65(3) 1 d D . P A 1
C26B C 0.85041(19) 0.65260(5) 0.47941(4) 0.0277(2) Uani 1 1 d . . . . .
H26B H 0.764675 0.620782 0.473188 0.033 Uiso 1 1 calc R U . . .
C22B C 0.3531(2) 0.54653(5) 0.54137(4) 0.0300(3) Uani 1 1 d . . . . .
C30C C 1.82108(17) 1.06180(5) 0.70554(4) 0.0267(2) Uani 1 1 d . . . . .
H30C H 1.799434 1.025456 0.685348 0.032 Uiso 1 1 calc R U . . .
C19A C 0.9015(2) 0.69117(6) 1.07267(4) 0.0295(3) Uani 1 1 d D . . . .
C27B C 0.97939(19) 0.65506(5) 0.44967(4) 0.0296(3) Uani 1 1 d . . . . .
H27B H 0.975660 0.626792 0.421576 0.036 Uiso 1 1 calc R U . . .
C17A C 0.94556(17) 0.64454(5) 0.99180(4) 0.0268(2) Uani 1 1 d . . . . .
H17B H 0.863636 0.614512 0.993624 0.032 Uiso 1 1 calc R U . . .
C15A C 1.13820(18) 0.72841(6) 1.02842(4) 0.0286(3) Uani 1 1 d . . . . .
C9C C 1.13408(18) 0.76761(5) 0.70286(5) 0.0291(3) Uani 1 1 d . . . . .
H9C H 1.089297 0.776953 0.732279 0.035 Uiso 1 1 calc R U . . .
C29A C 1.40101(18) 0.75688(6) 0.99009(4) 0.0290(3) Uani 1 1 d . . . . .
C7C C 1.17610(18) 0.69952(5) 0.63138(5) 0.0311(3) Uani 1 1 d . . . . .
H7C H 1.158447 0.662229 0.612902 0.037 Uiso 1 1 calc R U . . .
C6A C 0.87486(18) 0.45771(5) 0.79968(4) 0.0282(3) Uani 1 1 d . . . . .
H6A H 0.914075 0.457535 0.770761 0.034 Uiso 1 1 calc R U . . .
C37 C 0.3632(2) 0.29923(5) 0.28926(5) 0.0306(3) Uani 1 1 d . . . . .
H37 H 0.346200 0.272984 0.305470 0.037 Uiso 1 1 calc R U . . .
C36B C 0.93068(18) 0.84589(6) 0.43839(5) 0.0306(3) Uani 1 1 d . . . . .
H36B H 0.887057 0.821035 0.409656 0.037 Uiso 1 1 calc R U . . .
C9 C 0.74240(19) 0.51715(6) 0.06549(5) 0.0327(3) Uani 1 1 d . . . . .
H9 H 0.796922 0.553833 0.078625 0.039 Uiso 1 1 calc R U . . .
C17C C 1.29956(17) 0.97150(5) 0.76970(4) 0.0255(2) Uani 1 1 d D . . . .
H17A H 1.246861 0.943311 0.780985 0.031 Uiso 0.35(3) 1 calc R U P A 2
H17C H 1.239655 0.944382 0.781078 0.031 Uiso 0.65(3) 1 calc R U P A 1
C28C C 1.73070(19) 1.13553(5) 0.76812(4) 0.0295(3) Uani 1 1 d . . . . .
C20B C 0.63590(19) 0.60461(5) 0.57411(4) 0.0291(3) Uani 1 1 d . . . . .
H20B H 0.745270 0.611888 0.594132 0.035 Uiso 1 1 calc R U . . .
C7B C 0.77025(19) 0.94776(6) 0.79670(4) 0.0304(3) Uani 1 1 d . . . . .
H7B H 0.776378 0.976466 0.824592 0.036 Uiso 1 1 calc R U . . .
C38B C 1.06909(18) 0.93479(6) 0.48264(5) 0.0306(3) Uani 1 1 d . . . . .
H38B H 1.124542 0.970385 0.484384 0.037 Uiso 1 1 calc R U . . .
C36C C 1.43656(18) 1.11506(5) 0.63062(5) 0.0305(3) Uani 1 1 d . . . . .
H36C H 1.400852 1.151105 0.644020 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0033(2) 0.62559(6) 0.30883(4) 0.0316(3) Uani 1 1 d . . . . .
H20 H 1.044548 0.590027 0.305093 0.038 Uiso 1 1 calc R U . . .
C8A C 0.7199(2) 0.41155(6) 0.84776(5) 0.0334(3) Uani 1 1 d . . . . .
H8A H 0.653393 0.379454 0.850854 0.040 Uiso 1 1 calc R U . . .
C23B C 0.3157(2) 0.58268(6) 0.51639(5) 0.0332(3) Uani 1 1 d . . . . .
H23B H 0.205407 0.575687 0.496703 0.040 Uiso 1 1 calc R U . . .
C7A C 0.77999(19) 0.41186(6) 0.80480(5) 0.0320(3) Uani 1 1 d . . . . .
H7A H 0.753999 0.379909 0.779422 0.038 Uiso 1 1 calc R U . . .
C9A C 0.75688(19) 0.45708(6) 0.88475(5) 0.0305(3) Uani 1 1 d . . . . .
H9A H 0.717199 0.456294 0.913416 0.037 Uiso 1 1 calc R U . . .
C24B C 0.43682(19) 0.62868(5) 0.51981(4) 0.0299(3) Uani 1 1 d . . . . .
H24B H 0.409612 0.652518 0.502165 0.036 Uiso 1 1 calc R U . . .
C8B C 0.68166(19) 0.89501(6) 0.79360(4) 0.0304(3) Uani 1 1 d . . . . .
H8B H 0.628162 0.888867 0.819350 0.036 Uiso 1 1 calc R U . . .
C30A C 1.52408(18) 0.74426(6) 0.95537(5) 0.0330(3) Uani 1 1 d . . . . .
H30A H 1.487306 0.715561 0.928153 0.040 Uiso 1 1 calc R U . . .
C21B C 0.5143(2) 0.55825(5) 0.57021(5) 0.0318(3) Uani 1 1 d . . . . .
H21B H 0.542223 0.534193 0.587601 0.038 Uiso 1 1 calc R U . . .
C31B C 1.41774(18) 0.78212(6) 0.48670(5) 0.0302(3) Uani 1 1 d . . . . .
H31B H 1.519959 0.809500 0.496122 0.036 Uiso 1 1 calc R U . . .
C26C C 1.4769(2) 1.11991(6) 0.81232(5) 0.0323(3) Uani 1 1 d . . . . .
H26C H 1.406059 1.132708 0.837789 0.039 Uiso 1 1 calc R U . . .
C8C C 1.10967(19) 0.71437(6) 0.67553(5) 0.0324(3) Uani 1 1 d . . . . .
H8C H 1.047543 0.686879 0.686114 0.039 Uiso 1 1 calc R U . . .
C31 C -0.01785(18) 0.44820(6) 0.30531(5) 0.0322(3) Uani 1 1 d . . . . .
H31 H -0.121746 0.424385 0.289028 0.039 Uiso 1 1 calc R U . . .
C37C C 1.48709(19) 1.10007(6) 0.58565(5) 0.0335(3) Uani 1 1 d . . . . .
H37C H 1.490631 1.126169 0.569060 0.040 Uiso 1 1 calc R U . . .
C38C C 1.53120(18) 1.04737(6) 0.56602(5) 0.0313(3) Uani 1 1 d . . . . .
H38C H 1.564333 1.037080 0.535504 0.038 Uiso 1 1 calc R U . . .
C33B C 1.2766(2) 0.69820(6) 0.43389(4) 0.0310(3) Uani 1 1 d . . . . .
H33B H 1.280086 0.668588 0.406893 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1289(2) 0.50759(6) 0.37567(4) 0.0320(3) Uani 1 1 d . . . . .
H33 H 0.127895 0.523874 0.407507 0.038 Uiso 1 1 calc R U . . .
C19C C 1.2088(11) 1.0423(4) 0.8358(2) 0.0251(12) Uani 0.65(3) 1 d D . P A 1
C27C C 1.6131(2) 1.15451(6) 0.80421(5) 0.0342(3) Uani 1 1 d . . . . .
H27C H 1.630576 1.191777 0.822737 0.041 Uiso 1 1 calc R U . . .
C35A C 1.16608(19) 0.79664(6) 0.92278(5) 0.0326(3) Uani 1 1 d . . . . .
H35A H 1.136168 0.797527 0.952554 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5768(2) 0.40883(6) 0.02495(4) 0.0326(3) Uani 1 1 d . . . . .
H6 H 0.520567 0.372523 0.010862 0.039 Uiso 1 1 calc R U . . .
C31C C 1.97968(19) 1.09397(6) 0.70325(5) 0.0322(3) Uani 1 1 d . . . . .
H31C H 2.065886 1.079573 0.681584 0.039 Uiso 1 1 calc R U . . .
C33C C 1.8928(2) 1.16818(6) 0.76456(5) 0.0353(3) Uani 1 1 d . . . . .
H33C H 1.917152 1.204593 0.784515 0.042 Uiso 1 1 calc R U . . .
C32B C 1.42192(19) 0.73844(6) 0.44666(5) 0.0327(3) Uani 1 1 d . . . . .
H32B H 1.524926 0.736821 0.428544 0.039 Uiso 1 1 calc R U . . .
C22 C 1.0751(2) 0.72460(6) 0.32932(5) 0.0374(3) Uani 1 1 d . . . . .
C37B C 1.0172(2) 0.89796(6) 0.44098(5) 0.0339(3) Uani 1 1 d . . . . .
H37B H 1.039530 0.907530 0.414079 0.041 Uiso 1 1 calc R U . . .
C28A C 1.46344(19) 0.79837(6) 1.03096(5) 0.0351(3) Uani 1 1 d . . . . .
C20C C 1.0745(11) 1.0801(4) 0.8391(3) 0.0277(11) Uani 0.65(3) 1 d D . P A 1
H20C H 1.064142 1.098912 0.816764 0.033 Uiso 0.65(3) 1 calc R U P A 1
C26A C 1.2034(2) 0.77216(6) 1.06863(5) 0.0351(3) Uani 1 1 d . . . . .
H26A H 1.138801 0.776913 1.095324 0.042 Uiso 1 1 calc R U . . .
C21 C 1.1313(2) 0.67189(6) 0.32270(5) 0.0358(3) Uani 1 1 d . . . . .
H21 H 1.259282 0.667377 0.327737 0.043 Uiso 1 1 calc R U . . .
C24 C 0.7580(2) 0.68371(6) 0.30826(5) 0.0353(3) Uani 1 1 d . . . . .
H24 H 0.629676 0.688311 0.303865 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7439(2) 0.49233(7) 0.01981(5) 0.0377(3) Uani 1 1 d . . . . .
H8 H 0.800625 0.511937 0.001369 0.045 Uiso 1 1 calc R U . . .
C32 C -0.0172(2) 0.47130(7) 0.35257(5) 0.0367(3) Uani 1 1 d . . . . .
H32 H -0.117445 0.461811 0.368396 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6623(2) 0.43791(7) -0.00029(5) 0.0388(3) Uani 1 1 d . . . . .
H7 H 0.667044 0.421277 -0.031980 0.047 Uiso 1 1 calc R U . . .
C27A C 1.3546(2) 0.80660(7) 1.06916(5) 0.0395(3) Uani 1 1 d . . . . .
H27A H 1.389248 0.836872 1.095453 0.047 Uiso 1 1 calc R U . . .
C22A C 0.7328(3) 0.69931(6) 1.15422(5) 0.0407(3) Uani 1 1 d D . . . .
C32C C 2.0150(2) 1.14782(6) 0.73264(5) 0.0371(3) Uani 1 1 d . . . . .
H32C H 2.123283 1.170062 0.730415 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8871(2) 0.72982(6) 0.32253(5) 0.0397(3) Uani 1 1 d . . . . .
H23 H 0.845288 0.765541 0.327695 0.048 Uiso 1 1 calc R U . . .
C25B C 0.2236(2) 0.49591(6) 0.53687(5) 0.0408(4) Uani 1 1 d . . . . .
H25J H 0.095591 0.506167 0.539834 0.061 Uiso 1 1 calc R U . . .
H25K H 0.258929 0.479477 0.560755 0.061 Uiso 1 1 calc R U . . .
H25L H 0.232038 0.469152 0.507080 0.061 Uiso 1 1 calc R U . . .
C24C C 1.2171(11) 1.0157(4) 0.8695(3) 0.0301(12) Uani 0.65(3) 1 d D . P A 1
H24C H 1.305836 0.989615 0.868356 0.036 Uiso 0.65(3) 1 calc R U P A 1
C33A C 1.6385(2) 0.82803(7) 1.03465(5) 0.0460(4) Uani 1 1 d . . . . .
H33A H 1.677383 0.856981 1.061564 0.055 Uiso 1 1 calc R U . . .
C31A C 1.6965(2) 0.77272(7) 0.96017(5) 0.0433(4) Uani 1 1 d . . . . .
H31A H 1.777806 0.763291 0.936420 0.052 Uiso 1 1 calc R U . . .
C38A C 1.2570(2) 0.79661(7) 0.83635(5) 0.0419(3) Uani 1 1 d . . . . .
H38A H 1.291466 0.796889 0.807153 0.050 Uiso 1 1 calc R U . . .
C36A C 1.1864(3) 0.84498(7) 0.91183(6) 0.0456(4) Uani 1 1 d . . . . .
H36A H 1.166985 0.878677 0.933770 0.055 Uiso 1 1 calc R U . . .
C21C C 0.9561(9) 1.0909(3) 0.8741(2) 0.0314(10) Uani 0.65(3) 1 d D . P A 1
H21C H 0.867116 1.116956 0.875172 0.038 Uiso 0.65(3) 1 calc R U P A 1
C23C C 1.0983(9) 1.0265(3) 0.90513(19) 0.0338(12) Uani 0.65(3) 1 d D . P A 1
H23C H 1.108389 1.008052 0.927679 0.041 Uiso 0.65(3) 1 calc R U P A 1
C22C C 0.9655(8) 1.0643(3) 0.90743(19) 0.0313(11) Uani 0.65(3) 1 d D . P A 1
C32A C 1.7532(2) 0.81557(8) 0.99984(6) 0.0506(4) Uani 1 1 d . . . . .
H32A H 1.870883 0.835895 1.002565 0.061 Uiso 1 1 calc R U . . .
C37A C 1.2359(3) 0.84533(7) 0.86835(6) 0.0524(4) Uani 1 1 d . . . . .
H37A H 1.254388 0.879186 0.861372 0.063 Uiso 1 1 calc R U . . .
C25 C 1.2156(3) 0.77449(7) 0.34418(6) 0.0513(4) Uani 1 1 d . . . . .
H25M H 1.233393 0.787078 0.377391 0.077 Uiso 1 1 calc R U . . .
H25N H 1.170133 0.804077 0.333269 0.077 Uiso 1 1 calc R U . . .
H25O H 1.334476 0.764671 0.331517 0.077 Uiso 1 1 calc R U . . .
C25A C 0.6458(3) 0.70508(8) 1.19867(6) 0.0570(5) Uani 1 1 d . . . . .
H25G H 0.625350 0.668701 1.203302 0.086 Uiso 1 1 calc R U . . .
H25H H 0.526493 0.720991 1.197893 0.086 Uiso 1 1 calc R U . . .
H25I H 0.729354 0.729299 1.223634 0.086 Uiso 1 1 calc R U . . .
C20A C 0.767(3) 0.7282(10) 1.0857(6) 0.098(7) Uani 0.300(14) 1 d D . P B 1
H20A H 0.732701 0.750797 1.067485 0.118 Uiso 0.300(14) 1 calc R U P B 1
C24A C 0.952(2) 0.6617(6) 1.0998(4) 0.052(3) Uani 0.300(14) 1 d D . P B 1
H24A H 1.046472 0.637341 1.091494 0.062 Uiso 0.300(14) 1 calc R U P B 1
C23A C 0.868(2) 0.6659(7) 1.1403(5) 0.059(3) Uani 0.300(14) 1 d D . P B 1
H23A H 0.908463 0.644276 1.158759 0.071 Uiso 0.300(14) 1 calc R U P B 1
C21A C 0.684(3) 0.7313(10) 1.1260(6) 0.099(6) Uani 0.300(14) 1 d D . P B 1
H21A H 0.590396 0.755950 1.134739 0.118 Uiso 0.300(14) 1 calc R U P B 1
C25C C 0.8325(8) 1.0745(3) 0.94498(18) 0.0448(14) Uani 0.65(3) 1 d D . P A 1
H25A H 0.823943 1.114263 0.957654 0.067 Uiso 0.65(3) 1 calc R U P A 1
H25B H 0.878744 1.059606 0.968948 0.067 Uiso 0.65(3) 1 calc R U P A 1
H25C H 0.708985 1.056297 0.932560 0.067 Uiso 0.65(3) 1 calc R U P A 1
C16D C 1.308(2) 1.0258(3) 0.7970(4) 0.019(3) Uani 0.35(3) 1 d D . P A 2
C19D C 1.212(3) 1.0374(8) 0.8404(5) 0.037(3) Uani 0.35(3) 1 d D . P A 2
C20D C 1.080(3) 1.0758(10) 0.8457(7) 0.045(3) Uani 0.35(3) 1 d D . P A 2
H20D H 1.063360 1.096373 0.824847 0.054 Uiso 0.35(3) 1 calc R U P A 2
C24D C 1.250(3) 1.0097(10) 0.8715(6) 0.048(3) Uani 0.35(3) 1 d D . P A 2
H24D H 1.346691 0.985580 0.867704 0.058 Uiso 0.35(3) 1 calc R U P A 2
C21D C 0.975(2) 1.0828(7) 0.8833(6) 0.045(3) Uani 0.35(3) 1 d D . P A 2
H21D H 0.882057 1.108066 0.887844 0.053 Uiso 0.35(3) 1 calc R U P A 2
C23D C 1.144(3) 1.0184(8) 0.9084(6) 0.060(3) Uani 0.35(3) 1 d D . P A 2
H23D H 1.166957 0.999887 0.930414 0.073 Uiso 0.35(3) 1 calc R U P A 2
C22D C 1.003(3) 1.0537(7) 0.9138(6) 0.049(3) Uani 0.35(3) 1 d D . P A 2
C25D C 0.877(3) 1.0619(7) 0.9534(6) 0.075(4) Uani 0.35(3) 1 d D . P A 2
H25D H 0.845329 1.100190 0.963024 0.113 Uiso 0.35(3) 1 calc R U P A 2
H25E H 0.941812 1.053432 0.978819 0.113 Uiso 0.35(3) 1 calc R U P A 2
H25F H 0.762152 1.037166 0.943469 0.113 Uiso 0.35(3) 1 calc R U P A 2
C1 C 0.7214(4) 0.70463(13) 1.07745(8) 0.0302(7) Uani 0.700(14) 1 d D . P B 2
H1 H 0.652722 0.711347 1.052827 0.036 Uiso 0.700(14) 1 calc R U P B 2
C4 C 0.9949(7) 0.6795(2) 1.10909(13) 0.0411(9) Uani 0.700(14) 1 d D . P B 2
H4 H 1.118294 0.668899 1.106464 0.049 Uiso 0.700(14) 1 calc R U P B 2
C1A C 0.9101(6) 0.6833(2) 1.14902(14) 0.0436(9) Uani 0.700(14) 1 d D . P B 2
H1A H 0.975660 0.674654 1.173169 0.052 Uiso 0.700(14) 1 calc R U P B 2
C1B C 0.6376(4) 0.70863(15) 1.11777(9) 0.0380(8) Uani 0.700(14) 1 d D . P B 2
H1B H 0.512699 0.717943 1.120154 0.046 Uiso 0.700(14) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1B C2B 1.3302(16) . ?
N1B C10B 1.3549(15) . ?
N4A C3A 1.3277(16) . ?
N4A C5A 1.3515(17) . ?
N4B C5B 1.3522(16) . ?
N4B C3B 1.3303(15) . ?
N4C C5C 1.3510(17) . ?
N4C C3C 1.3297(16) . ?
N1 C2 1.3315(16) . ?
N1 C10 1.3522(17) . ?
N4 C3 1.3302(15) . ?
N4 C5 1.3502(17) . ?
N1A C2A 1.3253(17) . ?
N1A C10A 1.3527(17) . ?
N1C C2C 1.3289(16) . ?
N1C C10C 1.3563(16) . ?
C13 C14 1.4403(15) . ?
C13 C12 1.4709(16) . ?
C13 C18 1.4053(16) . ?
C34 C35 1.4193(16) . ?
C34 C12 1.4457(16) . ?
C34 C39 1.4222(16) . ?
C14 C15 1.4181(16) . ?
C14 C29 1.4566(16) . ?
C11 C12 1.3951(16) . ?
C11 C3 1.4534(16) . ?
C11 C41 1.4244(16) . ?
C18B C2B 1.4593(15) . ?
C18B C17B 1.4114(16) . ?
C18B C13B 1.4058(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.3719(17) . ?
C2C C18C 1.4588(16) . ?
C2C C3C 1.4303(17) . ?
C3 C2 1.4280(17) . ?
C29B C14B 1.4586(16) . ?
C29B C28B 1.4170(16) . ?
C29B C30B 1.4102(17) . ?
C2B C3B 1.4313(16) . ?
C14B C13B 1.4411(16) . ?
C14B C15B 1.4126(17) . ?
C34B C12B 1.4480(17) . ?
C34B C39B 1.4204(17) . ?
C34B C35B 1.4177(17) . ?
C17B H17D 0.9500 . ?
C17B C16B 1.3703(17) . ?
C11B C12B 1.3988(16) . ?
C11B C3B 1.4579(17) . ?
C11B C41B 1.4242(16) . ?
C13A C18A 1.4011(18) . ?
C13A C14A 1.4412(17) . ?
C13A C12A 1.4780(17) . ?
C39 C40 1.4224(17) . ?
C39 C38 1.4118(17) . ?
C2 C18 1.4584(16) . ?
C13B C12B 1.4623(16) . ?
C18C C13C 1.4035(17) . ?
C18C C17C 1.4108(17) . ?
C15 C16 1.4267(17) . ?
C15 C26 1.4372(17) . ?
C12C C34C 1.4505(17) . ?
C12C C11C 1.3971(17) . ?
C12C C13C 1.4682(17) . ?
C30 H30 0.9500 . ?
C30 C29 1.4141(17) . ?
C30 C31 1.3750(17) . ?
C41 H41 0.9500 . ?
C41 C40 1.3551(18) . ?
C34C C35C 1.4185(18) . ?
C34C C39C 1.4248(17) . ?
C40 H40 0.9500 . ?
C3A C11A 1.4559(18) . ?
C3A C2A 1.4361(16) . ?
C18 C17 1.4097(17) . ?
C29 C28 1.4193(16) . ?
C41C H41C 0.9500 . ?
C41C C11C 1.4266(17) . ?
C41C C40C 1.3522(19) . ?
C28 C27 1.4328(18) . ?
C28 C33 1.4149(18) . ?
C10C C5C 1.4276(18) . ?
C10C C9C 1.4228(18) . ?
C19B C16B 1.4876(16) . ?
C19B C20B 1.3878(18) . ?
C19B C24B 1.3947(18) . ?
C39B C40B 1.4263(18) . ?
C39B C38B 1.4161(18) . ?
C16B C15B 1.4297(17) . ?
C11C C3C 1.4553(17) . ?
C5C C6C 1.4252(17) . ?
C10B C5B 1.4240(17) . ?
C10B C9B 1.4196(17) . ?
C18A C2A 1.4572(17) . ?
C18A C17A 1.4150(17) . ?
C5B C6B 1.4235(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.4083(18) . ?
C16 C17 1.3702(17) . ?
C16 C19 1.4951(17) . ?
C11A C41A 1.4243(17) . ?
C11A C12A 1.3977(17) . ?
C13C C14C 1.4447(16) . ?
C15B C26B 1.4381(16) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.3714(19) . ?
C34A C12A 1.4464(18) . ?
C34A C39A 1.4276(18) . ?
C34A C35A 1.4200(19) . ?
C17 H17 0.9500 . ?
C39C C40C 1.4253(18) . ?
C39C C38C 1.4136(19) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.3570(18) . ?
C40C H40C 0.9500 . ?
C28B C27B 1.4329(19) . ?
C28B C33B 1.4141(18) . ?
C14C C29C 1.4608(17) . ?
C14C C15C 1.4151(18) . ?
C29C C30C 1.4102(18) . ?
C29C C28C 1.4188(17) . ?
C41A H41A 0.9500 . ?
C41A C40A 1.3546(19) . ?
C14A C15A 1.4198(18) . ?
C14A C29A 1.4563(18) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.3710(18) . ?
C27 H27 0.9500 . ?
C27 C26 1.3559(19) . ?
C9B H9B 0.9500 . ?
C9B C8B 1.3669(18) . ?
C41B H41B 0.9500 . ?
C10 C5 1.4262(19) . ?
C10 C9 1.4254(18) . ?
C38 H38 0.9500 . ?
C38 C37 1.3679(19) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3772(18) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.362(2) . ?
C19 C20 1.388(2) . ?
C19 C24 1.393(2) . ?
C5 C6 1.4204(18) . ?
C26 H26 0.9500 . ?
C16A C19A 1.4948(17) . ?
C16A C17A 1.3674(18) . ?
C16A C15A 1.426(2) . ?
C15C C16C 1.398(6) . ?
C15C C26C 1.4360(17) . ?
C15C C16D 1.475(9) . ?
C10A C5A 1.4252(17) . ?
C10A C9A 1.4162(19) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.3670(19) . ?
C5A C6A 1.4193(17) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.4214(19) . ?
C39A C38A 1.415(2) . ?
C16C C17C 1.369(6) . ?
C16C C19C 1.495(7) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.3528(19) . ?
C22B C23B 1.394(2) . ?
C22B C21B 1.388(2) . ?
C22B C25B 1.5054(18) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.3776(18) . ?
C19A C20A 1.393(9) . ?
C19A C24A 1.331(10) . ?
C19A C1 1.373(3) . ?
C19A C4 1.397(4) . ?
C27B H27B 0.9500 . ?
C17A H17B 0.9500 . ?
C15A C26A 1.4364(18) . ?
C9C H9C 0.9500 . ?
C9C C8C 1.3653(19) . ?
C29A C30A 1.4076(18) . ?
C29A C28A 1.4172(18) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.423(2) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.365(2) . ?
C37 H37 0.9500 . ?
C36B H36B 0.9500 . ?
C36B C37B 1.404(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.369(2) . ?
C17C H17A 0.9500 . ?
C17C H17C 0.9500 . ?
C17C C16D 1.388(8) . ?
C28C C27C 1.428(2) . ?
C28C C33C 1.4157(19) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.3923(19) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.421(2) . ?
C38B H38B 0.9500 . ?
C38B C37B 1.368(2) . ?
C36C H36C 0.9500 . ?
C36C C37C 1.404(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(2) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.419(2) . ?
C8A C9A 1.368(2) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3863(19) . ?
C7A H7A 0.9500 . ?
C9A H9A 0.9500 . ?
C24B H24B 0.9500 . ?
C8B H8B 0.9500 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.374(2) . ?
C21B H21B 0.9500 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.4048(19) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.356(2) . ?
C8C H8C 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.4056(19) . ?
C37C H37C 0.9500 . ?
C37C C38C 1.369(2) . ?
C38C H38C 0.9500 . ?
C33B H33B 0.9500 . ?
C33B C32B 1.370(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.370(2) . ?
C19C C20C 1.400(6) . ?
C19C C24C 1.400(6) . ?
C27C H27C 0.9500 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.369(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(2) . ?
C31C H31C 0.9500 . ?
C31C C32C 1.403(2) . ?
C33C H33C 0.9500 . ?
C33C C32C 1.370(2) . ?
C32B H32B 0.9500 . ?
C22 C21 1.390(2) . ?
C22 C23 1.385(2) . ?
C22 C25 1.5110(19) . ?
C37B H37B 0.9500 . ?
C28A C27A 1.425(2) . ?
C28A C33A 1.408(2) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.389(6) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.348(2) . ?
C21 H21 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.394(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.413(2) . ?
C32 H32 0.9500 . ?
C7 H7 0.9500 . ?
C27A H27A 0.9500 . ?
C22A C25A 1.512(2) . ?
C22A C23A 1.346(10) . ?
C22A C21A 1.402(10) . ?
C22A C1A 1.375(5) . ?
C22A C1B 1.376(4) . ?
C32C H32C 0.9500 . ?
C23 H23 0.9500 . ?
C25B H25J 0.9800 . ?
C25B H25K 0.9800 . ?
C25B H25L 0.9800 . ?
C24C H24C 0.9500 . ?
C24C C23C 1.406(6) . ?
C33A H33A 0.9500 . ?
C33A C32A 1.369(2) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.402(2) . ?
C38A H38A 0.9500 . ?
C38A C37A 1.366(2) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.410(2) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.390(5) . ?
C23C H23C 0.9500 . ?
C23C C22C 1.396(5) . ?
C22C C25C 1.520(5) . ?
C32A H32A 0.9500 . ?
C37A H37A 0.9500 . ?
C25 H25M 0.9800 . ?
C25 H25N 0.9800 . ?
C25 H25O 0.9800 . ?
C25A H25G 0.9800 . ?
C25A H25H 0.9800 . ?
C25A H25I 0.9800 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.396(10) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.396(11) . ?
C23A H23A 0.9500 . ?
C21A H21A 0.9500 . ?
C25C H25A 0.9800 . ?
C25C H25B 0.9800 . ?
C25C H25C 0.9800 . ?
C16D C19D 1.504(12) . ?
C19D C20D 1.391(13) . ?
C19D C24D 1.375(12) . ?
C20D H20D 0.9500 . ?
C20D C21D 1.396(12) . ?
C24D H24D 0.9500 . ?
C24D C23D 1.383(12) . ?
C21D H21D 0.9500 . ?
C21D C22D 1.373(11) . ?
C23D H23D 0.9500 . ?
C23D C22D 1.387(11) . ?
C22D C25D 1.538(11) . ?
C25D H25D 0.9800 . ?
C25D H25E 0.9800 . ?
C25D H25F 0.9800 . ?
C1 H1 0.9500 . ?
C1 C1B 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C1A 1.387(5) . ?
C1A H1A 0.9500 . ?
C1B H1B 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
C2B N1B C10B 116.98(10) . . ?
C3A N4A C5A 117.04(11) . . ?
C3B N4B C5B 117.04(10) . . ?
C3C N4C C5C 117.12(11) . . ?
C2 N1 C10 116.58(11) . . ?
C3 N4 C5 116.73(11) . . ?
C2A N1A C10A 116.77(11) . . ?
C2C N1C C10C 116.94(11) . . ?
C14 C13 C12 124.58(10) . . ?
C18 C13 C14 116.91(10) . . ?
C18 C13 C12 118.51(10) . . ?
C35 C34 C12 123.40(10) . . ?
C35 C34 C39 117.42(11) . . ?
C39 C34 C12 118.95(10) . . ?
C13 C14 C29 123.57(10) . . ?
C15 C14 C13 118.72(10) . . ?
C15 C14 C29 117.57(10) . . ?
C12 C11 C3 120.18(11) . . ?
C12 C11 C41 120.94(11) . . ?
C41 C11 C3 118.77(10) . . ?
C17B C18B C2B 120.00(10) . . ?
C13B C18B C2B 119.75(10) . . ?
C13B C18B C17B 120.25(11) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.31(11) . . ?
C36 C35 H35 119.3 . . ?
N1C C2C C18C 119.14(11) . . ?
N1C C2C C3C 121.87(11) . . ?
C3C C2C C18C 118.97(11) . . ?
C34 C12 C13 123.66(10) . . ?
C11 C12 C13 118.89(10) . . ?
C11 C12 C34 117.20(10) . . ?
N4 C3 C11 118.11(11) . . ?
N4 C3 C2 121.87(11) . . ?
C2 C3 C11 119.76(10) . . ?
C28B C29B C14B 119.36(11) . . ?
C30B C29B C14B 122.34(11) . . ?
C30B C29B C28B 118.07(11) . . ?
N1B C2B C18B 118.93(10) . . ?
N1B C2B C3B 121.81(10) . . ?
C3B C2B C18B 119.23(10) . . ?
C13B C14B C29B 123.65(11) . . ?
C15B C14B C29B 117.77(11) . . ?
C15B C14B C13B 118.47(11) . . ?
C39B C34B C12B 118.78(11) . . ?
C35B C34B C12B 123.58(11) . . ?
C35B C34B C39B 117.57(11) . . ?
C18B C17B H17D 119.5 . . ?
C16B C17B C18B 121.01(11) . . ?
C16B C17B H17D 119.5 . . ?
C12B C11B C3B 119.96(10) . . ?
C12B C11B C41B 120.82(11) . . ?
C41B C11B C3B 119.11(11) . . ?
C18A C13A C14A 116.74(11) . . ?
C18A C13A C12A 118.11(11) . . ?
C14A C13A C12A 125.15(12) . . ?
C34 C39 C40 119.91(11) . . ?
C38 C39 C34 119.78(11) . . ?
C38 C39 C40 120.22(11) . . ?
N1 C2 C3 121.92(11) . . ?
N1 C2 C18 119.04(11) . . ?
C3 C2 C18 119.00(11) . . ?
C18B C13B C14B 116.86(10) . . ?
C18B C13B C12B 118.52(10) . . ?
C14B C13B C12B 124.58(11) . . ?
C13C C18C C2C 120.16(11) . . ?
C13C C18C C17C 120.46(11) . . ?
C17C C18C C2C 119.37(11) . . ?
C14 C15 C16 119.66(11) . . ?
C14 C15 C26 119.23(11) . . ?
C16 C15 C26 121.11(11) . . ?
C34C C12C C13C 123.26(11) . . ?
C11C C12C C34C 117.56(11) . . ?
C11C C12C C13C 118.84(11) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C31 C30 C29 121.19(11) . . ?
C11 C41 H41 119.7 . . ?
C40 C41 C11 120.54(11) . . ?
C40 C41 H41 119.7 . . ?
C35C C34C C12C 123.32(11) . . ?
C35C C34C C39C 117.42(12) . . ?
C39C C34C C12C 119.01(11) . . ?
C34B C12B C13B 122.58(10) . . ?
C11B C12B C34B 117.83(11) . . ?
C11B C12B C13B 119.37(11) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.97(11) . . ?
C41 C40 H40 120.0 . . ?
N4A C3A C11A 118.95(11) . . ?
N4A C3A C2A 121.43(11) . . ?
C2A C3A C11A 119.36(11) . . ?
C13 C18 C2 120.10(11) . . ?
C13 C18 C17 120.39(11) . . ?
C17 C18 C2 119.51(11) . . ?
C30 C29 C14 122.63(10) . . ?
C30 C29 C28 117.77(11) . . ?
C28 C29 C14 119.42(11) . . ?
C11C C41C H41C 119.6 . . ?
C40C C41C H41C 119.6 . . ?
C40C C41C C11C 120.86(12) . . ?
C29 C28 C27 119.32(11) . . ?
C33 C28 C29 119.69(11) . . ?
C33 C28 C27 120.92(11) . . ?
N1C C10C C5C 121.13(11) . . ?
N1C C10C C9C 119.71(12) . . ?
C9C C10C C5C 119.16(12) . . ?
C20B C19B C16B 120.82(11) . . ?
C20B C19B C24B 118.71(12) . . ?
C24B C19B C16B 120.39(11) . . ?
C34B C39B C40B 119.80(11) . . ?
C38B C39B C34B 119.17(12) . . ?
C38B C39B C40B 121.01(12) . . ?
C17B C16B C19B 119.27(11) . . ?
C17B C16B C15B 119.00(11) . . ?
C15B C16B C19B 121.68(11) . . ?
C12C C11C C41C 120.35(11) . . ?
C12C C11C C3C 120.16(11) . . ?
C41C C11C C3C 119.33(11) . . ?
N4C C5C C10C 121.27(11) . . ?
N4C C5C C6C 119.45(12) . . ?
C6C C5C C10C 119.27(12) . . ?
N1B C10B C5B 121.15(11) . . ?
N1B C10B C9B 119.62(11) . . ?
C9B C10B C5B 119.23(11) . . ?
C13A C18A C2A 119.77(11) . . ?
C13A C18A C17A 120.93(11) . . ?
C17A C18A C2A 119.24(12) . . ?
N4B C5B C10B 121.41(11) . . ?
N4B C5B C6B 119.30(11) . . ?
C6B C5B C10B 119.28(11) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.64(12) . . ?
C37 C36 H36 119.7 . . ?
C15 C16 C19 122.75(11) . . ?
C17 C16 C15 118.95(11) . . ?
C17 C16 C19 118.27(11) . . ?
C41A C11A C3A 118.97(11) . . ?
C12A C11A C3A 120.08(11) . . ?
C12A C11A C41A 120.79(12) . . ?
N4C C3C C2C 121.67(11) . . ?
N4C C3C C11C 118.59(11) . . ?
C2C C3C C11C 119.43(11) . . ?
C18C C13C C12C 118.55(11) . . ?
C18C C13C C14C 116.94(11) . . ?
C14C C13C C12C 124.50(11) . . ?
C14B C15B C16B 119.58(11) . . ?
C14B C15B C26B 119.15(11) . . ?
C16B C15B C26B 121.24(11) . . ?
N4B C3B C2B 121.61(11) . . ?
N4B C3B C11B 118.88(10) . . ?
C2B C3B C11B 119.30(10) . . ?
C34C C35C H35C 119.3 . . ?
C36C C35C C34C 121.44(12) . . ?
C36C C35C H35C 119.3 . . ?
C39A C34A C12A 119.16(12) . . ?
C35A C34A C12A 123.37(12) . . ?
C35A C34A C39A 117.23(12) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.26(11) . . ?
C16 C17 H17 119.4 . . ?
C34C C39C C40C 119.51(12) . . ?
C38C C39C C34C 119.51(12) . . ?
C38C C39C C40C 120.87(12) . . ?
C39B C40B H40B 119.8 . . ?
C41B C40B C39B 120.40(11) . . ?
C41B C40B H40B 119.8 . . ?
C41C C40C C39C 120.27(12) . . ?
C41C C40C H40C 119.9 . . ?
C39C C40C H40C 119.9 . . ?
C29B C28B C27B 119.36(11) . . ?
C33B C28B C29B 119.49(12) . . ?
C33B C28B C27B 121.03(12) . . ?
C13C C14C C29C 123.61(11) . . ?
C15C C14C C13C 118.20(11) . . ?
C15C C14C C29C 118.01(11) . . ?
C30C C29C C14C 122.44(11) . . ?
C30C C29C C28C 117.87(11) . . ?
C28C C29C C14C 119.41(12) . . ?
C11A C41A H41A 119.5 . . ?
C40A C41A C11A 120.95(12) . . ?
C40A C41A H41A 119.5 . . ?
C13A C14A C29A 123.50(11) . . ?
C15A C14A C13A 118.35(12) . . ?
C15A C14A C29A 117.89(11) . . ?
C34B C35B H35B 119.3 . . ?
C36B C35B C34B 121.48(12) . . ?
C36B C35B H35B 119.3 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.51(11) . . ?
C26 C27 H27 119.7 . . ?
C10B C9B H9B 119.9 . . ?
C8B C9B C10B 120.23(12) . . ?
C8B C9B H9B 119.9 . . ?
C11B C41B H41B 119.8 . . ?
C40B C41B C11B 120.49(11) . . ?
C40B C41B H41B 119.8 . . ?
N1 C10 C5 121.42(11) . . ?
N1 C10 C9 119.52(13) . . ?
C9 C10 C5 119.05(12) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 121.10(12) . . ?
C37 C38 H38 119.5 . . ?
C29B C30B H30B 119.4 . . ?
C31B C30B C29B 121.27(12) . . ?
C31B C30B H30B 119.4 . . ?
C5C C6C H6C 120.0 . . ?
C7C C6C C5C 120.08(13) . . ?
C7C C6C H6C 120.0 . . ?
C20 C19 C16 119.70(12) . . ?
C20 C19 C24 118.49(12) . . ?
C24 C19 C16 121.53(12) . . ?
N1A C2A C3A 122.04(11) . . ?
N1A C2A C18A 118.69(11) . . ?
C3A C2A C18A 119.16(11) . . ?
N4 C5 C10 121.39(11) . . ?
N4 C5 C6 118.89(13) . . ?
C6 C5 C10 119.72(12) . . ?
C15 C26 H26 119.4 . . ?
C27 C26 C15 121.28(11) . . ?
C27 C26 H26 119.4 . . ?
C17A C16A C19A 120.14(12) . . ?
C17A C16A C15A 118.81(12) . . ?
C15A C16A C19A 120.94(12) . . ?
C11A C12A C13A 118.86(11) . . ?
C11A C12A C34A 117.49(11) . . ?
C34A C12A C13A 123.31(11) . . ?
C14C C15C C26C 118.95(12) . . ?
C14C C15C C16D 121.5(4) . . ?
C16C C15C C14C 119.2(3) . . ?
C16C C15C C26C 121.7(3) . . ?
C26C C15C C16D 119.6(4) . . ?
N1A C10A C5A 121.34(12) . . ?
N1A C10A C9A 119.39(12) . . ?
C9A C10A C5A 119.26(12) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B C5B 120.02(12) . . ?
C7B C6B H6B 120.0 . . ?
N4A C5A C10A 121.34(11) . . ?
N4A C5A C6A 119.52(11) . . ?
C6A C5A C10A 119.14(12) . . ?
C41A C40A H40A 120.0 . . ?
C41A C40A C39A 120.07(12) . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A C34A 119.76(12) . . ?
C38A C39A C34A 119.77(13) . . ?
C38A C39A C40A 120.36(13) . . ?
C15C C16C C19C 121.1(5) . . ?
C17C C16C C15C 121.1(5) . . ?
C17C C16C C19C 117.7(5) . . ?
C15B C26B H26B 119.3 . . ?
C27B C26B C15B 121.39(12) . . ?
C27B C26B H26B 119.3 . . ?
C23B C22B C25B 121.04(13) . . ?
C21B C22B C23B 118.05(12) . . ?
C21B C22B C25B 120.90(13) . . ?
C29C C30C H30C 119.4 . . ?
C31C C30C C29C 121.18(12) . . ?
C31C C30C H30C 119.4 . . ?
C20A C19A C16A 118.8(4) . . ?
C24A C19A C16A 121.9(5) . . ?
C24A C19A C20A 119.3(6) . . ?
C1 C19A C16A 121.19(16) . . ?
C1 C19A C4 117.5(2) . . ?
C4 C19A C16A 121.3(2) . . ?
C28B C27B H27B 119.8 . . ?
C26B C27B C28B 120.46(11) . . ?
C26B C27B H27B 119.8 . . ?
C18A C17A H17B 119.6 . . ?
C16A C17A C18A 120.86(12) . . ?
C16A C17A H17B 119.6 . . ?
C14A C15A C16A 120.36(12) . . ?
C14A C15A C26A 119.00(13) . . ?
C16A C15A C26A 120.63(12) . . ?
C10C C9C H9C 120.0 . . ?
C8C C9C C10C 119.99(13) . . ?
C8C C9C H9C 120.0 . . ?
C30A C29A C14A 122.63(12) . . ?
C30A C29A C28A 117.88(12) . . ?
C28A C29A C14A 119.19(12) . . ?
C6C C7C H7C 119.7 . . ?
C6C C7C C8C 120.65(12) . . ?
C8C C7C H7C 119.7 . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A C5A 120.31(12) . . ?
C7A C6A H6A 119.8 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.43(12) . . ?
C38 C37 H37 120.3 . . ?
C35B C36B H36B 119.7 . . ?
C35B C36B C37B 120.53(13) . . ?
C37B C36B H36B 119.7 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.64(14) . . ?
C8 C9 H9 120.2 . . ?
C18C C17C H17A 118.5 . . ?
C18C C17C H17C 120.2 . . ?
C16C C17C C18C 119.7(3) . . ?
C16C C17C H17C 120.2 . . ?
C16D C17C C18C 123.1(4) . . ?
C16D C17C H17A 118.5 . . ?
C29C C28C C27C 119.30(12) . . ?
C33C C28C C29C 119.86(13) . . ?
C33C C28C C27C 120.72(12) . . ?
C19B C20B H20B 119.8 . . ?
C19B C20B C21B 120.41(12) . . ?
C21B C20B H20B 119.8 . . ?
C6B C7B H7B 119.7 . . ?
C6B C7B C8B 120.66(12) . . ?
C8B C7B H7B 119.7 . . ?
C39B C38B H38B 119.3 . . ?
C37B C38B C39B 121.44(12) . . ?
C37B C38B H38B 119.3 . . ?
C35C C36C H36C 119.6 . . ?
C35C C36C C37C 120.86(13) . . ?
C37C C36C H36C 119.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.59(13) . . ?
C21 C20 H20 119.7 . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C9A C8A C7A 120.58(13) . . ?
C22B C23B H23B 119.5 . . ?
C24B C23B C22B 121.07(13) . . ?
C24B C23B H23B 119.5 . . ?
C6A C7A C8A 120.50(12) . . ?
C6A C7A H7A 119.7 . . ?
C8A C7A H7A 119.7 . . ?
C10A C9A H9A 119.9 . . ?
C8A C9A C10A 120.20(13) . . ?
C8A C9A H9A 119.9 . . ?
C19B C24B H24B 119.7 . . ?
C23B C24B C19B 120.53(12) . . ?
C23B C24B H24B 119.7 . . ?
C9B C8B C7B 120.56(12) . . ?
C9B C8B H8B 119.7 . . ?
C7B C8B H8B 119.7 . . ?
C29A C30A H30A 119.4 . . ?
C31A C30A C29A 121.17(12) . . ?
C31A C30A H30A 119.4 . . ?
C22B C21B C20B 121.22(12) . . ?
C22B C21B H21B 119.4 . . ?
C20B C21B H21B 119.4 . . ?
C30B C31B H31B 119.8 . . ?
C30B C31B C32B 120.37(12) . . ?
C32B C31B H31B 119.8 . . ?
C15C C26C H26C 119.3 . . ?
C27C C26C C15C 121.48(13) . . ?
C27C C26C H26C 119.3 . . ?
C9C C8C C7C 120.85(13) . . ?
C9C C8C H8C 119.6 . . ?
C7C C8C H8C 119.6 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.61(12) . . ?
C32 C31 H31 119.7 . . ?
C36C C37C H37C 120.4 . . ?
C38C C37C C36C 119.18(13) . . ?
C38C C37C H37C 120.4 . . ?
C39C C38C H38C 119.3 . . ?
C37C C38C C39C 121.46(13) . . ?
C37C C38C H38C 119.3 . . ?
C28B C33B H33B 119.5 . . ?
C32B C33B C28B 121.05(12) . . ?
C32B C33B H33B 119.5 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 120.91(12) . . ?
C32 C33 H33 119.5 . . ?
C20C C19C C16C 122.3(6) . . ?
C24C C19C C16C 120.8(7) . . ?
C24C C19C C20C 116.5(6) . . ?
C28C C27C H27C 119.6 . . ?
C26C C27C C28C 120.72(12) . . ?
C26C C27C H27C 119.6 . . ?
C34A C35A H35A 119.3 . . ?
C36A C35A C34A 121.50(14) . . ?
C36A C35A H35A 119.3 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.45(14) . . ?
C7 C6 H6 120.3 . . ?
C30C C31C H31C 119.7 . . ?
C30C C31C C32C 120.60(13) . . ?
C32C C31C H31C 119.7 . . ?
C28C C33C H33C 119.7 . . ?
C32C C33C C28C 120.69(13) . . ?
C32C C33C H33C 119.7 . . ?
C31B C32B H32B 120.2 . . ?
C33B C32B C31B 119.62(12) . . ?
C33B C32B H32B 120.2 . . ?
C21 C22 C25 120.64(16) . . ?
C23 C22 C21 117.96(13) . . ?
C23 C22 C25 121.40(15) . . ?
C36B C37B H37B 120.3 . . ?
C38B C37B C36B 119.34(12) . . ?
C38B C37B H37B 120.3 . . ?
C29A C28A C27A 119.43(13) . . ?
C33A C28A C29A 119.90(13) . . ?
C33A C28A C27A 120.48(13) . . ?
C19C C20C H20C 119.0 . . ?
C21C C20C C19C 121.9(6) . . ?
C21C C20C H20C 119.0 . . ?
C15A C26A H26A 119.4 . . ?
C27A C26A C15A 121.21(13) . . ?
C27A C26A H26A 119.4 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.18(14) . . ?
C22 C21 H21 119.4 . . ?
C19 C24 H24 119.8 . . ?
C19 C24 C23 120.39(14) . . ?
C23 C24 H24 119.8 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.85(13) . . ?
C7 C8 H8 119.6 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.56(12) . . ?
C33 C32 H32 120.2 . . ?
C6 C7 C8 121.25(13) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A C28A 121.09(13) . . ?
C26A C27A H27A 119.5 . . ?
C23A C22A C25A 122.8(5) . . ?
C23A C22A C21A 115.7(6) . . ?
C21A C22A C25A 121.4(4) . . ?
C1A C22A C25A 120.1(2) . . ?
C1A C22A C1B 118.1(3) . . ?
C1B C22A C25A 121.8(2) . . ?
C31C C32C H32C 120.1 . . ?
C33C C32C C31C 119.72(13) . . ?
C33C C32C H32C 120.1 . . ?
C22 C23 C24 121.31(14) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C22B C25B H25J 109.5 . . ?
C22B C25B H25K 109.5 . . ?
C22B C25B H25L 109.5 . . ?
H25J C25B H25K 109.5 . . ?
H25J C25B H25L 109.5 . . ?
H25K C25B H25L 109.5 . . ?
C19C C24C H24C 119.0 . . ?
C19C C24C C23C 122.0(5) . . ?
C23C C24C H24C 119.0 . . ?
C28A C33A H33A 119.7 . . ?
C32A C33A C28A 120.66(14) . . ?
C32A C33A H33A 119.7 . . ?
C30A C31A H31A 119.8 . . ?
C30A C31A C32A 120.46(14) . . ?
C32A C31A H31A 119.8 . . ?
C39A C38A H38A 119.5 . . ?
C37A C38A C39A 121.09(14) . . ?
C37A C38A H38A 119.5 . . ?
C35A C36A H36A 119.6 . . ?
C35A C36A C37A 120.73(15) . . ?
C37A C36A H36A 119.6 . . ?
C20C C21C H21C 119.4 . . ?
C20C C21C C22C 121.2(5) . . ?
C22C C21C H21C 119.4 . . ?
C24C C23C H23C 119.9 . . ?
C22C C23C C24C 120.2(5) . . ?
C22C C23C H23C 119.9 . . ?
C21C C22C C23C 118.2(4) . . ?
C21C C22C C25C 121.6(4) . . ?
C23C C22C C25C 120.2(4) . . ?
C33A C32A C31A 119.79(14) . . ?
C33A C32A H32A 120.1 . . ?
C31A C32A H32A 120.1 . . ?
C38A C37A C36A 119.48(15) . . ?
C38A C37A H37A 120.3 . . ?
C36A C37A H37A 120.3 . . ?
C22 C25 H25M 109.5 . . ?
C22 C25 H25N 109.5 . . ?
C22 C25 H25O 109.5 . . ?
H25M C25 H25N 109.5 . . ?
H25M C25 H25O 109.5 . . ?
H25N C25 H25O 109.5 . . ?
C22A C25A H25G 109.5 . . ?
C22A C25A H25H 109.5 . . ?
C22A C25A H25I 109.5 . . ?
H25G C25A H25H 109.5 . . ?
H25G C25A H25I 109.5 . . ?
H25H C25A H25I 109.5 . . ?
C19A C20A H20A 120.8 . . ?
C19A C20A C21A 118.5(8) . . ?
C21A C20A H20A 120.8 . . ?
C19A C24A H24A 119.4 . . ?
C19A C24A C23A 121.2(10) . . ?
C23A C24A H24A 119.4 . . ?
C22A C23A C24A 122.8(10) . . ?
C22A C23A H23A 118.6 . . ?
C24A C23A H23A 118.6 . . ?
C22A C21A H21A 118.7 . . ?
C20A C21A C22A 122.5(8) . . ?
C20A C21A H21A 118.7 . . ?
C22C C25C H25A 109.5 . . ?
C22C C25C H25B 109.5 . . ?
C22C C25C H25C 109.5 . . ?
H25A C25C H25B 109.5 . . ?
H25A C25C H25C 109.5 . . ?
H25B C25C H25C 109.5 . . ?
C15C C16D C19D 126.7(10) . . ?
C17C C16D C15C 114.5(8) . . ?
C17C C16D C19D 118.0(9) . . ?
C20D C19D C16D 115.9(13) . . ?
C24D C19D C16D 120.5(13) . . ?
C24D C19D C20D 123.6(12) . . ?
C19D C20D H20D 121.6 . . ?
C21D C20D C19D 116.8(13) . . ?
C21D C20D H20D 121.6 . . ?
C19D C24D H24D 121.3 . . ?
C19D C24D C23D 117.3(13) . . ?
C23D C24D H24D 121.3 . . ?
C20D C21D H21D 119.4 . . ?
C22D C21D C20D 121.2(11) . . ?
C22D C21D H21D 119.4 . . ?
C24D C23D H23D 119.4 . . ?
C22D C23D C24D 121.3(12) . . ?
C22D C23D H23D 119.4 . . ?
C21D C22D C23D 119.6(10) . . ?
C21D C22D C25D 118.3(10) . . ?
C23D C22D C25D 122.1(10) . . ?
C22D C25D H25D 109.5 . . ?
C22D C25D H25E 109.5 . . ?
C22D C25D H25F 109.5 . . ?
H25D C25D H25E 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 109.5 . . ?
C19A C1 H1 119.4 . . ?
C19A C1 C1B 121.2(2) . . ?
C1B C1 H1 119.4 . . ?
C19A C4 H4 119.5 . . ?
C1A C4 C19A 120.9(4) . . ?
C1A C4 H4 119.5 . . ?
C22A C1A C4 121.1(4) . . ?
C22A C1A H1A 119.5 . . ?
C4 C1A H1A 119.5 . . ?
C22A C1B C1 121.1(3) . . ?
C22A C1B H1B 119.4 . . ?
C1 C1B H1B 119.4 . . ?

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
N1B C2B C3B N4B 0.42(17) . . . . ?
N1B C2B C3B C11B -174.14(10) . . . . ?
N1B C10B C5B N4B 0.74(18) . . . . ?
N1B C10B C5B C6B 179.79(11) . . . . ?
N1B C10B C9B C8B 179.70(11) . . . . ?
N4A C3A C11A C41A 2.34(16) . . . . ?
N4A C3A C11A C12A 177.74(11) . . . . ?
N4A C3A C2A N1A 2.25(18) . . . . ?
N4A C3A C2A C18A 178.45(11) . . . . ?
N4A C5A C6A C7A 179.90(12) . . . . ?
N4B C5B C6B C7B 179.42(12) . . . . ?
N4C C5C C6C C7C -178.60(11) . . . . ?
N1 C2 C18 C13 174.58(11) . . . . ?
N1 C2 C18 C17 -5.00(17) . . . . ?
N1 C10 C5 N4 2.73(18) . . . . ?
N1 C10 C5 C6 -176.97(12) . . . . ?
N1 C10 C9 C8 177.00(12) . . . . ?
N4 C3 C2 N1 3.32(18) . . . . ?
N4 C3 C2 C18 -179.10(11) . . . . ?
N4 C5 C6 C7 179.87(13) . . . . ?
N1A C10A C5A N4A 1.56(18) . . . . ?
N1A C10A C5A C6A -178.06(11) . . . . ?
N1A C10A C9A C8A 177.97(12) . . . . ?
N1C C2C C18C C13C 178.41(11) . . . . ?
N1C C2C C18C C17C -2.80(17) . . . . ?
N1C C2C C3C N4C -0.36(18) . . . . ?
N1C C2C C3C C11C 173.11(11) . . . . ?
N1C C10C C5C N4C -0.65(18) . . . . ?
N1C C10C C5C C6C -179.31(11) . . . . ?
N1C C10C C9C C8C 179.21(12) . . . . ?
C13 C14 C15 C16 13.65(17) . . . . ?
C13 C14 C15 C26 -166.35(11) . . . . ?
C13 C14 C29 C30 -17.30(18) . . . . ?
C13 C14 C29 C28 167.76(11) . . . . ?
C13 C18 C17 C16 1.19(18) . . . . ?
C34 C35 C36 C37 -2.14(19) . . . . ?
C34 C39 C40 C41 7.22(17) . . . . ?
C34 C39 C38 C37 -5.32(19) . . . . ?
C14 C13 C12 C34 -28.61(17) . . . . ?
C14 C13 C12 C11 157.31(11) . . . . ?
C14 C13 C18 C2 -163.50(10) . . . . ?
C14 C13 C18 C17 16.08(16) . . . . ?
C14 C15 C16 C17 3.72(18) . . . . ?
C14 C15 C16 C19 -178.21(11) . . . . ?
C14 C15 C26 C27 -6.53(19) . . . . ?
C14 C29 C28 C27 4.10(17) . . . . ?
C14 C29 C28 C33 -178.92(12) . . . . ?
C11 C3 C2 N1 177.27(11) . . . . ?
C11 C3 C2 C18 -5.15(16) . . . . ?
C11 C41 C40 C39 -6.69(18) . . . . ?
C18B C2B C3B N4B -177.31(10) . . . . ?
C18B C2B C3B C11B 8.13(16) . . . . ?
C18B C17B C16B C19B -170.11(11) . . . . ?
C18B C17B C16B C15B 12.39(17) . . . . ?
C18B C13B C12B C34B -151.01(11) . . . . ?
C18B C13B C12B C11B 23.36(16) . . . . ?
C35 C34 C12 C13 -15.79(17) . . . . ?
C35 C34 C12 C11 158.38(11) . . . . ?
C35 C34 C39 C40 -170.41(10) . . . . ?
C35 C34 C39 C38 6.14(16) . . . . ?
C35 C36 C37 C38 3.1(2) . . . . ?
C2C N1C C10C C5C 0.08(17) . . . . ?
C2C N1C C10C C9C -178.94(11) . . . . ?
C2C C18C C13C C12C 15.91(17) . . . . ?
C2C C18C C13C C14C -165.38(11) . . . . ?
C2C C18C C17C C16C -176.9(5) . . . . ?
C2C C18C C17C C16D -173.2(8) . . . . ?
C12 C13 C14 C15 156.26(11) . . . . ?
C12 C13 C14 C29 -28.07(17) . . . . ?
C12 C13 C18 C2 16.98(16) . . . . ?
C12 C13 C18 C17 -163.44(11) . . . . ?
C12 C34 C35 C36 -176.93(11) . . . . ?
C12 C34 C39 C40 4.28(16) . . . . ?
C12 C34 C39 C38 -179.18(11) . . . . ?
C12 C11 C3 N4 173.01(10) . . . . ?
C12 C11 C3 C2 -1.17(17) . . . . ?
C12 C11 C41 C40 -5.73(17) . . . . ?
C3 N4 C5 C10 -0.91(17) . . . . ?
C3 N4 C5 C6 178.79(11) . . . . ?
C3 C11 C12 C13 15.18(16) . . . . ?
C3 C11 C12 C34 -159.28(10) . . . . ?
C3 C11 C41 C40 170.48(11) . . . . ?
C3 C2 C18 C13 -3.07(17) . . . . ?
C3 C2 C18 C17 177.35(11) . . . . ?
C29B C14B C13B C18B -150.84(11) . . . . ?
C29B C14B C13B C12B 31.47(17) . . . . ?
C29B C14B C15B C16B 160.68(11) . . . . ?
C29B C14B C15B C26B -17.34(17) . . . . ?
C29B C28B C27B C26B -7.97(19) . . . . ?
C29B C28B C33B C32B 2.8(2) . . . . ?
C29B C30B C31B C32B 0.2(2) . . . . ?
C2B N1B C10B C5B -0.12(16) . . . . ?
C2B N1B C10B C9B 178.85(11) . . . . ?
C2B C18B C17B C16B 177.68(11) . . . . ?
C2B C18B C13B C14B 163.51(10) . . . . ?
C2B C18B C13B C12B -18.65(16) . . . . ?
C14B C29B C28B C27B -2.90(17) . . . . ?
C14B C29B C28B C33B -178.94(11) . . . . ?
C14B C29B C30B C31B 177.33(12) . . . . ?
C14B C13B C12B C34B 26.64(17) . . . . ?
C14B C13B C12B C11B -158.99(11) . . . . ?
C14B C15B C26B C27B 6.90(19) . . . . ?
C34B C39B C40B C41B -4.14(18) . . . . ?
C34B C39B C38B C37B 4.33(19) . . . . ?
C34B C35B C36B C37B 0.3(2) . . . . ?
C17B C18B C2B N1B 5.49(16) . . . . ?
C17B C18B C2B C3B -176.71(10) . . . . ?
C17B C18B C13B C14B -16.61(16) . . . . ?
C17B C18B C13B C12B 161.22(10) . . . . ?
C17B C16B C15B C14B -3.23(17) . . . . ?
C17B C16B C15B C26B 174.74(11) . . . . ?
C13A C18A C2A N1A 170.93(11) . . . . ?
C13A C18A C2A C3A -5.39(17) . . . . ?
C13A C18A C17A C16A -1.58(19) . . . . ?
C13A C14A C15A C16A 11.70(19) . . . . ?
C13A C14A C15A C26A -169.00(12) . . . . ?
C13A C14A C29A C30A -15.2(2) . . . . ?
C13A C14A C29A C28A 171.29(13) . . . . ?
C39 C34 C35 C36 -2.50(17) . . . . ?
C39 C34 C12 C13 169.87(10) . . . . ?
C39 C34 C12 C11 -15.96(15) . . . . ?
C39 C38 C37 C36 0.6(2) . . . . ?
C2 N1 C10 C5 -1.40(17) . . . . ?
C2 N1 C10 C9 179.67(11) . . . . ?
C2 C18 C17 C16 -179.24(11) . . . . ?
C13B C18B C2B N1B -174.63(10) . . . . ?
C13B C18B C2B C3B 3.16(16) . . . . ?
C13B C18B C17B C16B -2.20(17) . . . . ?
C13B C14B C15B C16B -15.68(17) . . . . ?
C13B C14B C15B C26B 166.31(11) . . . . ?
C18C C2C C3C N4C 178.00(10) . . . . ?
C18C C2C C3C C11C -8.54(16) . . . . ?
C18C C13C C14C C29C 150.64(12) . . . . ?
C18C C13C C14C C15C -24.42(17) . . . . ?
C18C C17C C16D C15C -16.9(14) . . . . ?
C18C C17C C16D C19D 172.7(11) . . . . ?
C15 C14 C29 C30 158.41(11) . . . . ?
C15 C14 C29 C28 -16.53(16) . . . . ?
C15 C16 C17 C18 -11.35(18) . . . . ?
C15 C16 C19 C20 102.08(15) . . . . ?
C15 C16 C19 C24 -83.98(16) . . . . ?
C12C C34C C35C C36C -176.06(11) . . . . ?
C12C C34C C39C C40C 1.85(17) . . . . ?
C12C C34C C39C C38C 178.26(11) . . . . ?
C12C C11C C3C N4C 174.29(10) . . . . ?
C12C C11C C3C C2C 0.63(17) . . . . ?
C12C C13C C14C C29C -30.74(18) . . . . ?
C12C C13C C14C C15C 154.20(12) . . . . ?
C30 C29 C28 C27 -171.09(11) . . . . ?
C30 C29 C28 C33 5.89(18) . . . . ?
C30 C31 C32 C33 3.0(2) . . . . ?
C41 C11 C12 C13 -168.66(10) . . . . ?
C41 C11 C12 C34 16.88(16) . . . . ?
C41 C11 C3 N4 -3.24(16) . . . . ?
C41 C11 C3 C2 -177.41(10) . . . . ?
C34C C12C C11C C41C 17.34(16) . . . . ?
C34C C12C C11C C3C -158.11(10) . . . . ?
C34C C12C C13C C18C 149.31(11) . . . . ?
C34C C12C C13C C14C -29.29(18) . . . . ?
C34C C35C C36C C37C -1.39(19) . . . . ?
C34C C39C C40C C41C 8.37(18) . . . . ?
C34C C39C C38C C37C -2.62(19) . . . . ?
C12B C34B C39B C40B -6.73(17) . . . . ?
C12B C34B C39B C38B 175.26(11) . . . . ?
C12B C34B C35B C36B -177.60(12) . . . . ?
C12B C11B C3B N4B -178.22(10) . . . . ?
C12B C11B C3B C2B -3.51(16) . . . . ?
C12B C11B C41B C40B 3.01(17) . . . . ?
C40 C39 C38 C37 171.22(12) . . . . ?
C3A N4A C5A C10A -0.66(17) . . . . ?
C3A N4A C5A C6A 178.96(11) . . . . ?
C3A C11A C41A C40A 170.03(11) . . . . ?
C3A C11A C12A C13A 12.70(16) . . . . ?
C3A C11A C12A C34A -160.79(11) . . . . ?
C18 C13 C14 C15 -23.22(16) . . . . ?
C18 C13 C14 C29 152.44(11) . . . . ?
C18 C13 C12 C34 150.87(11) . . . . ?
C18 C13 C12 C11 -23.21(16) . . . . ?
C29 C14 C15 C16 -162.28(11) . . . . ?
C29 C14 C15 C26 17.72(16) . . . . ?
C29 C30 C31 C32 0.1(2) . . . . ?
C29 C28 C27 C26 7.56(19) . . . . ?
C29 C28 C33 C32 -3.0(2) . . . . ?
C41C C11C C3C N4C -1.20(16) . . . . ?
C41C C11C C3C C2C -174.86(10) . . . . ?
C28 C27 C26 C15 -6.5(2) . . . . ?
C28 C33 C32 C31 -1.5(2) . . . . ?
C10C N1C C2C C18C -177.95(10) . . . . ?
C10C N1C C2C C3C 0.40(17) . . . . ?
C10C C5C C6C C7C 0.08(18) . . . . ?
C10C C9C C8C C7C 0.1(2) . . . . ?
C19B C16B C15B C14B 179.33(11) . . . . ?
C19B C16B C15B C26B -2.70(18) . . . . ?
C19B C20B C21B C22B -0.2(2) . . . . ?
C39B C34B C12B C11B 15.37(16) . . . . ?
C39B C34B C12B C13B -170.17(10) . . . . ?
C39B C34B C35B C36B 5.67(18) . . . . ?
C39B C40B C41B C11B 6.17(18) . . . . ?
C39B C38B C37B C36B 1.7(2) . . . . ?
C16B C19B C20B C21B 176.83(12) . . . . ?
C16B C19B C24B C23B -176.32(12) . . . . ?
C16B C15B C26B C27B -171.08(12) . . . . ?
C11C C12C C34C C35C 159.80(11) . . . . ?
C11C C12C C34C C39C -14.42(16) . . . . ?
C11C C12C C13C C18C -23.80(16) . . . . ?
C11C C12C C13C C14C 157.60(11) . . . . ?
C11C C41C C40C C39C -5.74(18) . . . . ?
C5C N4C C3C C2C -0.20(16) . . . . ?
C5C N4C C3C C11C -173.72(10) . . . . ?
C5C C10C C9C C8C 0.18(18) . . . . ?
C5C C6C C7C C8C 0.23(19) . . . . ?
C10B N1B C2B C18B 177.31(10) . . . . ?
C10B N1B C2B C3B -0.43(16) . . . . ?
C10B C5B C6B C7B 0.34(18) . . . . ?
C10B C9B C8B C7B 0.6(2) . . . . ?
C18A C13A C14A C15A -22.57(17) . . . . ?
C18A C13A C14A C29A 151.52(12) . . . . ?
C18A C13A C12A C11A -25.46(16) . . . . ?
C18A C13A C12A C34A 147.63(12) . . . . ?
C5B N4B C3B C2B 0.19(16) . . . . ?
C5B N4B C3B C11B 174.77(10) . . . . ?
C5B C10B C9B C8B -1.31(18) . . . . ?
C5B C6B C7B C8B -1.0(2) . . . . ?
C16 C15 C26 C27 173.46(12) . . . . ?
C16 C19 C20 C21 171.10(12) . . . . ?
C16 C19 C24 C23 -171.54(13) . . . . ?
C11A C3A C2A N1A 176.28(11) . . . . ?
C11A C3A C2A C18A -7.53(16) . . . . ?
C11A C41A C40A C39A -5.50(18) . . . . ?
C3C N4C C5C C10C 0.68(16) . . . . ?
C3C N4C C5C C6C 179.33(11) . . . . ?
C3C C2C C18C C13C 0.01(17) . . . . ?
C3C C2C C18C C17C 178.80(11) . . . . ?
C13C C18C C17C C16C 1.9(5) . . . . ?
C13C C18C C17C C16D 5.6(8) . . . . ?
C13C C12C C34C C35C -13.39(18) . . . . ?
C13C C12C C34C C39C 172.39(11) . . . . ?
C13C C12C C11C C41C -169.16(10) . . . . ?
C13C C12C C11C C3C 15.40(16) . . . . ?
C13C C14C C29C C30C -14.77(19) . . . . ?
C13C C14C C29C C28C 171.42(12) . . . . ?
C13C C14C C15C C16C 15.7(5) . . . . ?
C13C C14C C15C C26C -168.16(12) . . . . ?
C13C C14C C15C C16D 13.0(7) . . . . ?
C15B C14B C13B C18B 25.28(16) . . . . ?
C15B C14B C13B C12B -152.41(11) . . . . ?
C15B C26B C27B C28B 6.1(2) . . . . ?
C3B N4B C5B C10B -0.74(16) . . . . ?
C3B N4B C5B C6B -179.79(11) . . . . ?
C3B C11B C12B C34B 162.53(10) . . . . ?
C3B C11B C12B C13B -12.11(16) . . . . ?
C3B C11B C41B C40B -173.25(11) . . . . ?
C35C C34C C39C C40C -172.71(11) . . . . ?
C35C C34C C39C C38C 3.70(17) . . . . ?
C35C C36C C37C C38C 2.6(2) . . . . ?
C34A C39A C38A C37A -4.2(2) . . . . ?
C34A C35A C36A C37A -1.8(3) . . . . ?
C17 C16 C19 C20 -79.83(16) . . . . ?
C17 C16 C19 C24 94.11(16) . . . . ?
C39C C34C C35C C36C -1.76(18) . . . . ?
C40B C39B C38B C37B -173.66(12) . . . . ?
C40C C41C C11C C12C -7.50(18) . . . . ?
C40C C41C C11C C3C 167.98(11) . . . . ?
C40C C39C C38C C37C 173.74(12) . . . . ?
C28B C29B C14B C13B -168.46(11) . . . . ?
C28B C29B C14B C15B 15.39(16) . . . . ?
C28B C29B C30B C31B 2.88(18) . . . . ?
C28B C33B C32B C31B 0.3(2) . . . . ?
C14C C29C C30C C31C -176.33(12) . . . . ?
C14C C29C C28C C27C 1.68(19) . . . . ?
C14C C29C C28C C33C 177.66(12) . . . . ?
C14C C15C C16C C17C 2.4(10) . . . . ?
C14C C15C C16C C19C -173.4(6) . . . . ?
C14C C15C C26C C27C -7.9(2) . . . . ?
C14C C15C C16D C17C 7.4(14) . . . . ?
C14C C15C C16D C19D 176.8(13) . . . . ?
C29C C14C C15C C16C -159.7(5) . . . . ?
C29C C14C C15C C26C 16.50(18) . . . . ?
C29C C14C C15C C16D -162.4(7) . . . . ?
C29C C30C C31C C32C -0.1(2) . . . . ?
C29C C28C C27C C26C 7.4(2) . . . . ?
C29C C28C C33C C32C -2.3(2) . . . . ?
C41A C11A C12A C13A -171.99(11) . . . . ?
C41A C11A C12A C34A 14.52(17) . . . . ?
C41A C40A C39A C34A 6.49(19) . . . . ?
C41A C40A C39A C38A -169.74(14) . . . . ?
C14A C13A C18A C2A -159.15(11) . . . . ?
C14A C13A C18A C17A 17.89(17) . . . . ?
C14A C13A C12A C11A 155.30(12) . . . . ?
C14A C13A C12A C34A -31.61(18) . . . . ?
C14A C15A C26A C27A -7.2(2) . . . . ?
C14A C29A C30A C31A -176.21(15) . . . . ?
C14A C29A C28A C27A 3.1(2) . . . . ?
C14A C29A C28A C33A 178.17(15) . . . . ?
C35B C34B C12B C11B -161.33(11) . . . . ?
C35B C34B C12B C13B 13.12(17) . . . . ?
C35B C34B C39B C40B 170.17(11) . . . . ?
C35B C34B C39B C38B -7.84(17) . . . . ?
C35B C36B C37B C38B -4.1(2) . . . . ?
C27 C28 C33 C32 173.93(14) . . . . ?
C9B C10B C5B N4B -178.24(11) . . . . ?
C9B C10B C5B C6B 0.82(17) . . . . ?
C41B C11B C12B C34B -13.70(16) . . . . ?
C41B C11B C12B C13B 171.66(10) . . . . ?
C41B C11B C3B N4B -1.92(16) . . . . ?
C41B C11B C3B C2B 172.79(10) . . . . ?
C10 N1 C2 C3 -1.45(17) . . . . ?
C10 N1 C2 C18 -179.04(10) . . . . ?
C10 C5 C6 C7 -0.4(2) . . . . ?
C10 C9 C8 C7 0.4(2) . . . . ?
C38 C39 C40 C41 -169.31(12) . . . . ?
C30B C29B C14B C13B 17.17(18) . . . . ?
C30B C29B C14B C15B -158.98(11) . . . . ?
C30B C29B C28B C27B 171.71(12) . . . . ?
C30B C29B C28B C33B -4.33(18) . . . . ?
C30B C31B C32B C33B -1.9(2) . . . . ?
C6C C7C C8C C9C -0.3(2) . . . . ?
C19 C16 C17 C18 170.49(11) . . . . ?
C19 C20 C21 C22 1.2(2) . . . . ?
C19 C24 C23 C22 -0.1(2) . . . . ?
C2A N1A C10A C5A -0.49(17) . . . . ?
C2A N1A C10A C9A -179.36(11) . . . . ?
C2A C3A C11A C41A -171.84(11) . . . . ?
C2A C3A C11A C12A 3.56(17) . . . . ?
C2A C18A C17A C16A 175.48(11) . . . . ?
C5 N4 C3 C11 -176.00(10) . . . . ?
C5 N4 C3 C2 -1.95(17) . . . . ?
C5 C10 C9 C8 -1.95(19) . . . . ?
C5 C6 C7 C8 -1.1(2) . . . . ?
C26 C15 C16 C17 -176.28(12) . . . . ?
C26 C15 C16 C19 1.80(19) . . . . ?
C16A C19A C20A C21A -179.3(11) . . . . ?
C16A C19A C24A C23A 178.5(8) . . . . ?
C16A C19A C1 C1B -178.6(2) . . . . ?
C16A C19A C4 C1A 179.0(3) . . . . ?
C16A C15A C26A C27A 172.10(14) . . . . ?
C12A C13A C18A C2A 21.55(17) . . . . ?
C12A C13A C18A C17A -161.41(11) . . . . ?
C12A C13A C14A C15A 156.68(12) . . . . ?
C12A C13A C14A C29A -29.2(2) . . . . ?
C12A C11A C41A C40A -5.34(18) . . . . ?
C12A C34A C39A C40A 3.01(18) . . . . ?
C12A C34A C39A C38A 179.26(13) . . . . ?
C12A C34A C35A C36A -176.12(14) . . . . ?
C15C C14C C29C C30C 160.30(12) . . . . ?
C15C C14C C29C C28C -13.51(18) . . . . ?
C15C C16C C17C C18C -11.4(10) . . . . ?
C15C C16C C19C C20C 59.8(12) . . . . ?
C15C C16C C19C C24C -127.9(9) . . . . ?
C15C C26C C27C C28C -4.4(2) . . . . ?
C15C C16D C19D C20D 67(2) . . . . ?
C15C C16D C19D C24D -115(2) . . . . ?
C10A N1A C2A C3A -1.31(17) . . . . ?
C10A N1A C2A C18A -177.52(10) . . . . ?
C10A C5A C6A C7A -0.47(18) . . . . ?
C6B C7B C8B C9B 0.6(2) . . . . ?
C5A N4A C3A C11A -175.19(10) . . . . ?
C5A N4A C3A C2A -1.14(16) . . . . ?
C5A C10A C9A C8A -0.92(19) . . . . ?
C5A C6A C7A C8A 0.2(2) . . . . ?
C40A C39A C38A C37A 172.07(16) . . . . ?
C39A C34A C12A C13A 173.59(11) . . . . ?
C39A C34A C12A C11A -13.23(17) . . . . ?
C39A C34A C35A C36A -1.7(2) . . . . ?
C39A C38A C37A C36A 0.6(3) . . . . ?
C16C C15C C26C C27C 168.2(5) . . . . ?
C16C C19C C20C C21C 172.8(8) . . . . ?
C16C C19C C24C C23C -173.2(8) . . . . ?
C22B C23B C24B C19B -0.9(2) . . . . ?
C30C C29C C28C C27C -172.40(13) . . . . ?
C30C C29C C28C C33C 3.57(19) . . . . ?
C30C C31C C32C C33C 1.4(2) . . . . ?
C19A C16A C17A C18A 173.82(12) . . . . ?
C19A C16A C15A C14A -179.12(12) . . . . ?
C19A C16A C15A C26A 1.6(2) . . . . ?
C19A C20A C21A C22A 1(2) . . . . ?
C19A C24A C23A C22A 0.3(16) . . . . ?
C19A C1 C1B C22A 0.1(4) . . . . ?
C19A C4 C1A C22A -0.9(6) . . . . ?
C27B C28B C33B C32B -173.18(13) . . . . ?
C17A C18A C2A N1A -6.15(17) . . . . ?
C17A C18A C2A C3A 177.52(11) . . . . ?
C17A C16A C19A C20A -105.1(15) . . . . ?
C17A C16A C19A C24A 78.4(10) . . . . ?
C17A C16A C19A C1 -74.4(2) . . . . ?
C17A C16A C19A C4 104.5(3) . . . . ?
C17A C16A C15A C14A 4.77(19) . . . . ?
C17A C16A C15A C26A -174.52(13) . . . . ?
C15A C14A C29A C30A 158.96(14) . . . . ?
C15A C14A C29A C28A -14.59(19) . . . . ?
C15A C16A C19A C20A 78.8(15) . . . . ?
C15A C16A C19A C24A -97.6(10) . . . . ?
C15A C16A C19A C1 109.6(2) . . . . ?
C15A C16A C19A C4 -71.5(3) . . . . ?
C15A C16A C17A C18A -10.03(19) . . . . ?
C15A C26A C27A C28A -4.7(2) . . . . ?
C9C C10C C5C N4C 178.38(11) . . . . ?
C9C C10C C5C C6C -0.28(17) . . . . ?
C29A C14A C15A C16A -162.73(12) . . . . ?
C29A C14A C15A C26A 16.57(19) . . . . ?
C29A C30A C31A C32A -0.6(3) . . . . ?
C29A C28A C27A C26A 6.7(2) . . . . ?
C29A C28A C33A C32A -3.0(3) . . . . ?
C9 C10 C5 N4 -178.34(11) . . . . ?
C9 C10 C5 C6 1.96(18) . . . . ?
C9 C8 C7 C6 1.2(2) . . . . ?
C17C C18C C13C C12C -162.87(11) . . . . ?
C17C C18C C13C C14C 15.84(17) . . . . ?
C17C C16C C19C C20C -116.1(9) . . . . ?
C17C C16C C19C C24C 56.2(11) . . . . ?
C17C C16D C19D C20D -124.2(18) . . . . ?
C17C C16D C19D C24D 54(2) . . . . ?
C28C C29C C30C C31C -2.43(19) . . . . ?
C28C C33C C32C C31C -0.2(2) . . . . ?
C20B C19B C16B C17B -68.37(16) . . . . ?
C20B C19B C16B C15B 109.07(14) . . . . ?
C20B C19B C24B C23B 0.5(2) . . . . ?
C38B C39B C40B C41B 173.84(12) . . . . ?
C36C C37C C38C C39C -0.6(2) . . . . ?
C20 C19 C24 C23 2.5(2) . . . . ?
C23B C22B C21B C20B -0.2(2) . . . . ?
C7A C8A C9A C10A 0.7(2) . . . . ?
C9A C10A C5A N4A -179.57(11) . . . . ?
C9A C10A C5A C6A 0.81(18) . . . . ?
C9A C8A C7A C6A -0.3(2) . . . . ?
C24B C19B C16B C17B 108.38(14) . . . . ?
C24B C19B C16B C15B -74.18(16) . . . . ?
C24B C19B C20B C21B 0.03(19) . . . . ?
C30A C29A C28A C27A -170.72(15) . . . . ?
C30A C29A C28A C33A 4.3(2) . . . . ?
C30A C31A C32A C33A 2.1(3) . . . . ?
C21B C22B C23B C24B 0.7(2) . . . . ?
C26C C15C C16C C17C -173.7(5) . . . . ?
C26C C15C C16C C19C 10.6(10) . . . . ?
C26C C15C C16D C17C -171.5(6) . . . . ?
C26C C15C C16D C19D -2.1(19) . . . . ?
C31 C30 C29 C14 -179.53(12) . . . . ?
C31 C30 C29 C28 -4.51(18) . . . . ?
C38C C39C C40C C41C -167.99(12) . . . . ?
C33B C28B C27B C26B 168.00(13) . . . . ?
C33 C28 C27 C26 -169.38(13) . . . . ?
C19C C16C C17C C18C 164.5(5) . . . . ?
C19C C20C C21C C22C -0.2(13) . . . . ?
C19C C24C C23C C22C 0.6(12) . . . . ?
C27C C28C C33C C32C 173.61(15) . . . . ?
C35A C34A C12A C13A -12.13(19) . . . . ?
C35A C34A C12A C11A 161.05(12) . . . . ?
C35A C34A C39A C40A -171.62(12) . . . . ?
C35A C34A C39A C38A 4.63(19) . . . . ?
C35A C36A C37A C38A 2.4(3) . . . . ?
C33C C28C C27C C26C -168.57(14) . . . . ?
C28A C29A C30A C31A -2.6(2) . . . . ?
C28A C33A C32A C31A -0.3(3) . . . . ?
C20C C19C C24C C23C -0.4(13) . . . . ?
C20C C21C C22C C23C 0.4(10) . . . . ?
C20C C21C C22C C25C -178.0(7) . . . . ?
C21 C22 C23 C24 -1.8(2) . . . . ?
C24 C19 C20 C21 -3.0(2) . . . . ?
C27A C28A C33A C32A 172.01(19) . . . . ?
C23 C22 C21 C20 1.2(2) . . . . ?
C25B C22B C23B C24B -178.65(13) . . . . ?
C25B C22B C21B C20B 179.18(13) . . . . ?
C24C C19C C20C C21C 0.2(13) . . . . ?
C24C C23C C22C C21C -0.6(9) . . . . ?
C24C C23C C22C C25C 177.9(7) . . . . ?
C33A C28A C27A C26A -168.30(17) . . . . ?
C25 C22 C21 C20 -179.73(14) . . . . ?
C25 C22 C23 C24 179.18(15) . . . . ?
C25A C22A C23A C24A -178.2(8) . . . . ?
C25A C22A C21A C20A 177.6(12) . . . . ?
C25A C22A C1A C4 -177.8(3) . . . . ?
C25A C22A C1B C1 178.2(2) . . . . ?
C20A C19A C24A C23A 2.1(15) . . . . ?
C24A C19A C20A C21A -2.7(19) . . . . ?
C23A C22A C21A C20A 1.1(19) . . . . ?
C21A C22A C23A C24A -1.8(15) . . . . ?
C16D C15C C26C C27C 171.0(7) . . . . ?
C16D C19D C20D C21D 173.1(17) . . . . ?
C16D C19D C24D C23D -173.6(18) . . . . ?
C19D C20D C21D C22D 1(3) . . . . ?
C19D C24D C23D C22D 0(3) . . . . ?
C20D C19D C24D C23D 4(3) . . . . ?
C20D C21D C22D C23D 3(2) . . . . ?
C20D C21D C22D C25D -177.8(17) . . . . ?
C24D C19D C20D C21D -5(3) . . . . ?
C24D C23D C22D C21D -3(2) . . . . ?
C24D C23D C22D C25D 177.1(18) . . . . ?
C1 C19A C4 C1A -2.1(5) . . . . ?
C4 C19A C1 C1B 2.4(4) . . . . ?
C1A C22A C1B C1 -3.1(4) . . . . ?
C1B C22A C1A C4 3.5(5) . . . . ?

_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 0.500 0.000 0.000 231.8 58.4 ?
2 0.379 0.756 0.253 26.8 0.8 ?
3 0.621 0.244 0.747 26.8 0.8 ?

_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 2.508
_oxdiff_exptl_absorpt_empirical_full_min 0.708
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_d_67_100_autored
_database_code_depnum_ccdc_archive 'CCDC 2544981'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;North Caucasus Federal University
Russia
;
_audit_update_record             
;
2026-04-09 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2026-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
17-(p-Tolyl)naphtho[2,1-f]phenanthro[4,3-h]quinoline
_chemical_formula_moiety         'C36 H23 N'
_chemical_formula_sum            'C36 H23 N'
_chemical_formula_weight         469.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H23 N'
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                   7.55800(10)
_cell_length_b                   27.3194(3)
_cell_length_c                   11.51920(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.0260(10)
_cell_angle_gamma                90
_cell_volume                     2365.34(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16228
_cell_measurement_temperature    99.8(3)
_cell_measurement_theta_max      75.9280
_cell_measurement_theta_min      4.1370
_cell_oxdiff_angle_alpha         90.0387(15)
_cell_oxdiff_angle_beta          96.0163(13)
_cell_oxdiff_angle_gamma         89.9850(16)
_cell_oxdiff_length_a            7.55853(12)
_cell_oxdiff_length_b            27.3171(7)
_cell_oxdiff_length_c            11.51913(17)
_cell_oxdiff_measurement_reflns_used 16228
_cell_oxdiff_volume              2365.33(8)
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
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    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -17 0 0.0912
0 -14 -5 0.1280
-1 17 0 0.0913
0 15 4 0.1330
0 18 -1 0.0570
-2 -16 -1 0.1125
-4 -4 -2 0.1733
1 -2 -7 0.1767
2 -15 -2 0.1394
0 18 -1 0.0589
0 17 -2 0.0656
0 15 -4 0.1113
0 -18 0 0.0608
0 -17 2 0.0798
1 1 7 0.1615
4 8 2 0.2087
4 -2 -4 0.2005
-4 0 -4 0.1905
-5 1 -1 0.1815
0 2 7 0.1585
5 -1 0 0.2235
0 -1 0 0.0248
0 1 0 0.0495
-1 0 -7 0.1829
1 -1 -7 0.1513

_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
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
1.1767 -17.2098 -0.0365 -0.2325 -0.9725 -0.0091
0.0225 -14.0328 -4.5455 -0.1760 -0.7425 0.6463
-1.2310 17.1310 -0.2514 0.2323 0.9713 0.0507
-0.1437 14.6884 4.1789 0.1859 0.7837 -0.5927
0.2497 17.5390 -1.0713 -0.0792 0.9960 0.0424
-2.1151 -15.6597 -1.0374 0.3582 -0.8602 0.3629
-4.4466 -3.9780 -1.9532 0.7735 -0.1835 0.6067
0.8981 -1.8692 -7.4112 -0.4421 -0.0332 0.8964
2.2071 -15.1114 -2.3326 -0.5115 -0.8357 0.1998
0.3188 17.6245 -0.7155 -0.0794 0.9968 -0.0091
0.0852 17.1458 -1.9098 -0.0787 0.9832 0.1648
-0.3237 15.0833 -3.8307 -0.0718 0.8888 0.4527
-0.3598 -17.6538 0.4986 0.0793 -0.9960 0.0403
-0.0291 -16.9548 2.1858 0.0782 -0.9755 -0.2055
1.2878 1.3194 6.9480 0.0089 -0.0028 -1.0000
4.0580 8.3668 1.6229 -0.7097 0.4354 -0.5538
4.2378 -1.8289 -4.3440 -0.9659 -0.0775 0.2471
-3.9703 -0.1539 -3.7341 0.6195 0.0476 0.7836
-4.7161 0.5716 -1.2829 0.8511 0.0666 0.5207
0.1175 1.7437 7.3787 0.2475 0.0219 -0.9686
4.8920 -1.0077 -0.4028 -0.9463 -0.0747 -0.3146
0.0001 -1.0000 0.0000 -0.0004 -0.0562 0.0044
-0.0001 1.0000 -0.0000 0.0004 0.0562 -0.0044
-1.3302 0.0826 -6.9450 -0.0001 0.0818 0.9966
0.8569 -1.1281 -7.4430 -0.4351 0.0090 0.9004

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32709
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.185
_diffrn_reflns_theta_min         3.235
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(3)
_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 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -16.00   1.00    1.00    --  -41.35 147.00 -65.00   87
  2  ω   -114.00 -63.00   1.00    1.00    --  -41.35-147.00-115.00   51
  3  ω    -87.00  -6.00   1.00    1.00    --  -41.35 125.00 128.00   81
  4  ω     38.00 112.00   1.00    1.00    --   41.35-147.00-115.00   74
  5  ω     39.00 128.00   1.00    2.16    --  112.00-147.00-115.00   89
  6  ω     97.00 178.00   1.00    2.16    --  112.00 125.00 128.00   81
  7  ω     41.00 112.00   1.00    2.16    --  112.00-125.00  50.00   71
  8  ω     85.00 168.00   1.00    2.16    --  112.00 147.00 -65.00   83
  9  ω    -69.00  32.00   1.00    1.00    --  -41.35  57.00   0.00  101
 10  ω   -116.00 -17.00   1.00    1.00    --  -41.35 -38.00-150.00   99
 11  ω    -21.00  74.00   1.00    1.00    --   41.35 -77.00 150.00   95
 12  ω     30.00 106.00   1.00    2.16    --  112.00 -95.00 -90.00   76
 13  ω     39.00 109.00   1.00    2.16    --  112.00-111.00-120.00   70
 14  ω     39.00 109.00   1.00    2.16    --  112.00-111.00  90.00   70
 15  ω    103.00 178.00   1.00    2.16    --  112.00  77.00-120.00   75
 16  ω     39.00 109.00   1.00    2.16    --  112.00-111.00  60.00   70
 17  ω     39.00 109.00   1.00    2.16    --  112.00-111.00  60.00   70
 18  ω     39.00 109.00   1.00    2.16    --  112.00-111.00 120.00   70
 19  ω     39.00 109.00   1.00    2.16    --  112.00-111.00 120.00   70
 20  ω     33.00 149.00   1.00    2.16    --  112.00 -22.00-150.11  116
 21  ω     39.00 109.00   1.00    2.16    --  112.00-111.00-180.00   70
 22  ω     39.00 109.00   1.00    2.16    --  112.00-111.00 150.00   70
 23  ω     40.00 135.00   1.00    2.16    --  112.00 -61.00 -30.00   95
 24  ω     40.00 135.00   1.00    2.16    --  112.00 -61.00 -30.00   95
 25  ω     50.00  77.00   1.00    2.16    --  112.00 -95.00 -30.00   27
 26  ω     80.00 105.00   1.00    2.16    --  112.00 -95.00 -30.00   25
 27  ω     72.00  99.00   1.00    2.16    --  112.00-111.00 -90.00   27
 28  ω     97.00 177.00   1.00    2.16    --  112.00  15.00 -30.00   80
 29  ω    131.00 173.00   1.00    2.16    --  112.00  77.00-180.00   42
 30  ω     40.00  66.00   1.00    2.16    --  112.00   0.00-180.00   26
 31  ω     77.00 118.00   1.00    2.16    --  112.00 -30.00-120.00   41
 32  ω     53.00  79.00   1.00    2.16    --  112.00-135.00 147.00   26
 33  ω    106.00 132.00   1.00    2.16    --  112.00  77.00-180.00   26
 34  ω     81.00 106.00   1.00    2.16    --  112.00 -95.00-180.00   25
 35  ω     51.00  77.00   1.00    2.16    --  112.00 -45.00-180.00   26
 36  ω     51.00  77.00   1.00    2.16    --  112.00 -45.00 -90.00   26
 37  ω    130.00 156.00   1.00    2.16    --  112.00   0.00-180.00   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      -0.1903455000
_diffrn_orient_matrix_UB_12      0.0004193000
_diffrn_orient_matrix_UB_13      0.0364764000
_diffrn_orient_matrix_UB_21      -0.0045283000
_diffrn_orient_matrix_UB_22      0.0562236000
_diffrn_orient_matrix_UB_23      -0.0102473000
_diffrn_orient_matrix_UB_31      -0.0758365000
_diffrn_orient_matrix_UB_32      -0.0043831000
_diffrn_orient_matrix_UB_33      -0.1290324000
_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                4487
_reflns_number_total             4939
_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 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.90 64-bit (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.063
_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)+(0.0476P)²+1.3054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1099
_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:
 C8(H8), C10(H10), C16(H16), C20(H20), C27(H27), C34(H34), C11(H11), C23(H23),
 C31(H31), C21(H21), C14(H14), C17(H17), C29(H29), C30(H30), C28(H28), C13(H13),
  C22(H22), C35(H35), C37(H37), C36(H36)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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 0.27857(15) 0.75149(4) 0.76167(9) 0.0199(2) Uani 1 1 d . . . . .
C4 C 0.54775(16) 0.64084(5) 0.73302(10) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.42233(16) 0.67811(5) 0.70519(10) 0.0161(3) Uani 1 1 d . . . . .
C5 C 0.63272(17) 0.62036(5) 0.63746(10) 0.0158(3) Uani 1 1 d . . . . .
C24 C 0.57984(16) 0.62516(5) 0.85537(10) 0.0162(3) Uani 1 1 d . . . . .
C6 C 0.54328(17) 0.62300(5) 0.52314(11) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.39369(17) 0.65528(5) 0.50007(10) 0.0167(3) Uani 1 1 d . . . . .
C19 C 0.81339(17) 0.60145(5) 0.65082(11) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.37863(17) 0.71179(5) 0.79565(11) 0.0167(3) Uani 1 1 d . . . . .
C8 C 0.34811(17) 0.68480(5) 0.58837(11) 0.0173(3) Uani 1 1 d . . . . .
H8 H 0.264551 0.710395 0.570683 0.021 Uiso 1 1 calc R U . . .
C25 C 0.54147(17) 0.65822(5) 0.94275(11) 0.0172(3) Uani 1 1 d . . . . .
C33 C 0.63424(16) 0.57585(5) 0.88957(11) 0.0172(3) Uani 1 1 d . . . . .
C26 C 0.45637(17) 0.70476(5) 0.91121(11) 0.0169(3) Uani 1 1 d . . . . .
C18 C 0.87866(18) 0.57545(5) 0.55762(11) 0.0181(3) Uani 1 1 d . . . . .
C9 C 0.29936(17) 0.66138(5) 0.38066(11) 0.0177(3) Uani 1 1 d . . . . .
C10 C 0.29308(18) 0.70737(5) 0.32749(11) 0.0189(3) Uani 1 1 d . . . . .
H10 H 0.350942 0.734367 0.367189 0.023 Uiso 1 1 calc R U . . .
C16 C 0.61278(18) 0.59597(5) 0.43127(11) 0.0184(3) Uani 1 1 d . . . . .
H16 H 0.547314 0.595185 0.356237 0.022 Uiso 1 1 calc R U . . .
C20 C 0.93449(17) 0.61154(5) 0.75049(11) 0.0190(3) Uani 1 1 d . . . . .
H20 H 0.896356 0.630843 0.811799 0.023 Uiso 1 1 calc R U . . .
C12 C 0.11612(17) 0.67522(6) 0.15654(11) 0.0204(3) Uani 1 1 d . . . . .
C27 C 0.44272(17) 0.74338(5) 0.99057(11) 0.0191(3) Uani 1 1 d . . . . .
H27 H 0.497081 0.740785 1.068510 0.023 Uiso 1 1 calc R U . . .
C32 C 0.68022(17) 0.56523(5) 1.01023(11) 0.0199(3) Uani 1 1 d . . . . .
C34 C 0.63547(17) 0.53604(5) 0.81055(11) 0.0188(3) Uani 1 1 d . . . . .
H34 H 0.598402 0.541347 0.730162 0.023 Uiso 1 1 calc R U . . .
C11 C 0.20291(18) 0.71406(5) 0.21694(11) 0.0199(3) Uani 1 1 d . . . . .
H11 H 0.200456 0.745595 0.182069 0.024 Uiso 1 1 calc R U . . .
C23 C 1.05404(18) 0.55663(5) 0.57126(12) 0.0211(3) Uani 1 1 d . . . . .
H23 H 1.095612 0.537841 0.510251 0.025 Uiso 1 1 calc R U . . .
C31 C 0.65435(18) 0.60163(6) 1.09497(11) 0.0217(3) Uani 1 1 d . . . . .
H31 H 0.689276 0.595143 1.175132 0.026 Uiso 1 1 calc R U . . .
C21 C 1.10559(18) 0.59402(6) 0.76026(12) 0.0218(3) Uani 1 1 d . . . . .
H21 H 1.184433 0.601499 0.827660 0.026 Uiso 1 1 calc R U . . .
C14 C 0.21089(18) 0.62267(5) 0.32083(11) 0.0203(3) Uani 1 1 d . . . . .
H14 H 0.212202 0.591167 0.355837 0.024 Uiso 1 1 calc R U . . .
C17 C 0.76917(18) 0.57156(5) 0.44866(11) 0.0197(3) Uani 1 1 d . . . . .
H17 H 0.806638 0.551689 0.388134 0.024 Uiso 1 1 calc R U . . .
C29 C 0.26625(19) 0.78654(5) 0.84022(12) 0.0220(3) Uani 1 1 d . . . . .
H29 H 0.196157 0.814473 0.817501 0.026 Uiso 1 1 calc R U . . .
C30 C 0.58053(18) 0.64547(5) 1.06304(11) 0.0209(3) Uani 1 1 d . . . . .
H30 H 0.554362 0.668074 1.121535 0.025 Uiso 1 1 calc R U . . .
C28 C 0.35000(19) 0.78491(5) 0.95434(12) 0.0220(3) Uani 1 1 d . . . . .
H28 H 0.342991 0.811895 1.005686 0.026 Uiso 1 1 calc R U . . .
C13 C 0.12065(18) 0.62964(5) 0.21038(11) 0.0215(3) Uani 1 1 d . . . . .
H13 H 0.061126 0.602786 0.171129 0.026 Uiso 1 1 calc R U . . .
C22 C 1.16484(18) 0.56513(6) 0.67129(12) 0.0231(3) Uani 1 1 d . . . . .
H22 H 1.281146 0.551520 0.680343 0.028 Uiso 1 1 calc R U . . .
C35 C 0.68872(19) 0.49014(5) 0.84717(12) 0.0239(3) Uani 1 1 d . . . . .
H35 H 0.686465 0.464168 0.792207 0.029 Uiso 1 1 calc R U . . .
C37 C 0.74073(19) 0.51782(6) 1.04486(12) 0.0248(3) Uani 1 1 d . . . . .
H37 H 0.777758 0.511541 1.124843 0.030 Uiso 1 1 calc R U . . .
C36 C 0.7467(2) 0.48104(6) 0.96524(13) 0.0268(3) Uani 1 1 d . . . . .
H36 H 0.789648 0.449567 0.989331 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0190(2) 0.68282(6) 0.03676(12) 0.0272(3) Uani 1 1 d . . . . .
H15A H -0.081025 0.705256 0.042105 0.041 Uiso 1 1 calc R U . . .
H15B H -0.025898 0.651319 0.005363 0.041 Uiso 1 1 calc R U . . .
H15C H 0.100625 0.696806 -0.015031 0.041 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 C2 1.3561(17) . ?
N1 C29 1.3275(18) . ?
C4 C3 1.4050(18) . ?
C4 C5 1.4442(17) . ?
C4 C24 1.4687(16) . ?
C3 C2 1.4539(18) . ?
C3 C8 1.4144(17) . ?
C5 C6 1.4176(16) . ?
C5 C19 1.4529(18) . ?
C24 C25 1.4049(18) . ?
C24 C33 1.4509(18) . ?
C6 C7 1.4365(18) . ?
C6 C16 1.4345(18) . ?
C7 C8 1.3699(18) . ?
C7 C9 1.4907(16) . ?
C19 C18 1.4183(18) . ?
C19 C20 1.4182(17) . ?
C2 C26 1.4107(17) . ?
C8 H8 0.9500 . ?
C25 C26 1.4538(19) . ?
C25 C30 1.4291(17) . ?
C33 C32 1.4267(17) . ?
C33 C34 1.4191(19) . ?
C26 C27 1.4068(18) . ?
C18 C23 1.4150(19) . ?
C18 C17 1.4329(17) . ?
C9 C10 1.3964(19) . ?
C9 C14 1.3941(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.3919(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.3536(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.3724(19) . ?
C12 C11 1.394(2) . ?
C12 C13 1.390(2) . ?
C12 C15 1.5077(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(2) . ?
C32 C31 1.4212(19) . ?
C32 C37 1.417(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(2) . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.3713(19) . ?
C31 H31 0.9500 . ?
C31 C30 1.356(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.3921(18) . ?
C17 H17 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.3986(18) . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C13 H13 0.9500 . ?
C22 H22 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.4067(19) . ?
C37 H37 0.9500 . ?
C37 C36 1.364(2) . ?
C36 H36 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C29 N1 C2 117.19(11) . . ?
C3 C4 C5 116.76(11) . . ?
C3 C4 C24 118.02(11) . . ?
C5 C4 C24 125.21(12) . . ?
C4 C3 C2 119.58(11) . . ?
C4 C3 C8 120.09(12) . . ?
C8 C3 C2 120.19(12) . . ?
C4 C5 C19 123.04(11) . . ?
C6 C5 C4 118.78(11) . . ?
C6 C5 C19 117.88(11) . . ?
C25 C24 C4 118.32(12) . . ?
C25 C24 C33 118.44(11) . . ?
C33 C24 C4 123.02(12) . . ?
C5 C6 C7 119.50(11) . . ?
C5 C6 C16 118.90(12) . . ?
C16 C6 C7 121.44(11) . . ?
C6 C7 C9 122.01(11) . . ?
C8 C7 C6 118.58(11) . . ?
C8 C7 C9 119.09(12) . . ?
C18 C19 C5 119.71(11) . . ?
C20 C19 C5 122.41(12) . . ?
C20 C19 C18 117.65(12) . . ?
N1 C2 C3 117.45(11) . . ?
N1 C2 C26 123.07(12) . . ?
C26 C2 C3 119.12(12) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.66(12) . . ?
C7 C8 H8 119.2 . . ?
C24 C25 C26 120.15(11) . . ?
C24 C25 C30 120.06(12) . . ?
C30 C25 C26 119.76(12) . . ?
C32 C33 C24 119.11(12) . . ?
C34 C33 C24 123.94(11) . . ?
C34 C33 C32 116.85(12) . . ?
C2 C26 C25 118.98(12) . . ?
C27 C26 C2 117.35(12) . . ?
C27 C26 C25 123.66(11) . . ?
C19 C18 C17 119.04(12) . . ?
C23 C18 C19 119.61(12) . . ?
C23 C18 C17 121.23(12) . . ?
C10 C9 C7 119.74(12) . . ?
C14 C9 C7 121.98(12) . . ?
C14 C9 C10 118.25(12) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.68(13) . . ?
C11 C10 H10 119.7 . . ?
C6 C16 H16 119.1 . . ?
C17 C16 C6 121.74(12) . . ?
C17 C16 H16 119.1 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.40(13) . . ?
C21 C20 H20 119.3 . . ?
C11 C12 C15 120.69(13) . . ?
C13 C12 C11 118.08(12) . . ?
C13 C12 C15 121.23(13) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.43(12) . . ?
C28 C27 H27 120.3 . . ?
C31 C32 C33 119.33(13) . . ?
C37 C32 C33 119.91(13) . . ?
C37 C32 C31 120.65(12) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.70(12) . . ?
C35 C34 H34 119.1 . . ?
C10 C11 C12 121.07(13) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 120.94(13) . . ?
C22 C23 H23 119.5 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 120.94(12) . . ?
C30 C31 H31 119.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.42(12) . . ?
C22 C21 H21 119.8 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.76(13) . . ?
C13 C14 H14 119.6 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.54(12) . . ?
C16 C17 H17 119.7 . . ?
N1 C29 H29 117.9 . . ?
N1 C29 C28 124.10(13) . . ?
C28 C29 H29 117.9 . . ?
C25 C30 H30 119.5 . . ?
C31 C30 C25 121.03(13) . . ?
C31 C30 H30 119.5 . . ?
C27 C28 C29 118.51(13) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C12 C13 C14 121.14(13) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C23 C22 C21 119.68(13) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.75(14) . . ?
C36 C35 H35 119.6 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.10(13) . . ?
C36 C37 H37 119.4 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.38(14) . . ?
C37 C36 H36 120.3 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 C2 C26 C25 171.97(12) . . . . ?
N1 C2 C26 C27 -6.51(19) . . . . ?
N1 C29 C28 C27 -4.0(2) . . . . ?
C4 C3 C2 N1 170.08(12) . . . . ?
C4 C3 C2 C26 -3.30(19) . . . . ?
C4 C3 C8 C7 0.8(2) . . . . ?
C4 C5 C6 C7 14.56(18) . . . . ?
C4 C5 C6 C16 -169.99(12) . . . . ?
C4 C5 C19 C18 170.75(12) . . . . ?
C4 C5 C19 C20 -14.9(2) . . . . ?
C4 C24 C25 C26 5.78(18) . . . . ?
C4 C24 C25 C30 -176.34(12) . . . . ?
C4 C24 C33 C32 173.56(12) . . . . ?
C4 C24 C33 C34 -10.2(2) . . . . ?
C3 C4 C5 C6 -24.84(18) . . . . ?
C3 C4 C5 C19 148.82(12) . . . . ?
C3 C4 C24 C25 -23.96(18) . . . . ?
C3 C4 C24 C33 150.46(12) . . . . ?
C3 C2 C26 C25 -15.04(18) . . . . ?
C3 C2 C26 C27 166.48(12) . . . . ?
C5 C4 C3 C2 -158.38(12) . . . . ?
C5 C4 C3 C8 17.41(18) . . . . ?
C5 C4 C24 C25 157.26(12) . . . . ?
C5 C4 C24 C33 -28.33(19) . . . . ?
C5 C6 C7 C8 3.71(19) . . . . ?
C5 C6 C7 C9 177.17(12) . . . . ?
C5 C6 C16 C17 -5.8(2) . . . . ?
C5 C19 C18 C23 -179.35(12) . . . . ?
C5 C19 C18 C17 4.68(19) . . . . ?
C5 C19 C20 C21 -178.79(13) . . . . ?
C24 C4 C3 C2 22.73(18) . . . . ?
C24 C4 C3 C8 -161.48(12) . . . . ?
C24 C4 C5 C6 153.96(12) . . . . ?
C24 C4 C5 C19 -32.4(2) . . . . ?
C24 C25 C26 C2 13.67(18) . . . . ?
C24 C25 C26 C27 -167.94(12) . . . . ?
C24 C25 C30 C31 -0.1(2) . . . . ?
C24 C33 C32 C31 6.42(19) . . . . ?
C24 C33 C32 C37 -177.38(12) . . . . ?
C24 C33 C34 C35 179.75(13) . . . . ?
C6 C5 C19 C18 -15.54(18) . . . . ?
C6 C5 C19 C20 158.81(12) . . . . ?
C6 C7 C8 C3 -11.6(2) . . . . ?
C6 C7 C9 C10 -119.31(14) . . . . ?
C6 C7 C9 C14 62.90(18) . . . . ?
C6 C16 C17 C18 -5.5(2) . . . . ?
C7 C6 C16 C17 169.54(13) . . . . ?
C7 C9 C10 C11 -178.80(12) . . . . ?
C7 C9 C14 C13 178.62(12) . . . . ?
C19 C5 C6 C7 -159.43(12) . . . . ?
C19 C5 C6 C16 16.02(18) . . . . ?
C19 C18 C23 C22 -3.1(2) . . . . ?
C19 C18 C17 C16 5.9(2) . . . . ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C2 N1 C29 C28 0.2(2) . . . . ?
C2 C3 C8 C7 176.53(12) . . . . ?
C2 C26 C27 C28 2.47(19) . . . . ?
C8 C3 C2 N1 -5.71(18) . . . . ?
C8 C3 C2 C26 -179.09(12) . . . . ?
C8 C7 C9 C10 54.11(18) . . . . ?
C8 C7 C9 C14 -123.67(15) . . . . ?
C25 C24 C33 C32 -12.03(18) . . . . ?
C25 C24 C33 C34 164.24(12) . . . . ?
C25 C26 C27 C28 -175.94(13) . . . . ?
C33 C24 C25 C26 -168.89(11) . . . . ?
C33 C24 C25 C30 8.99(18) . . . . ?
C33 C32 C31 C30 2.5(2) . . . . ?
C33 C32 C37 C36 -3.7(2) . . . . ?
C33 C34 C35 C36 -0.8(2) . . . . ?
C26 C25 C30 C31 177.76(13) . . . . ?
C26 C27 C28 C29 2.4(2) . . . . ?
C18 C19 C20 C21 -4.3(2) . . . . ?
C18 C23 C22 C21 -1.8(2) . . . . ?
C9 C7 C8 C3 174.73(12) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C9 C14 C13 C12 0.1(2) . . . . ?
C10 C9 C14 C13 0.8(2) . . . . ?
C16 C6 C7 C8 -171.62(12) . . . . ?
C16 C6 C7 C9 1.8(2) . . . . ?
C20 C19 C18 C23 6.04(19) . . . . ?
C20 C19 C18 C17 -169.93(12) . . . . ?
C20 C21 C22 C23 3.6(2) . . . . ?
C32 C33 C34 C35 -3.89(19) . . . . ?
C32 C31 C30 C25 -5.8(2) . . . . ?
C32 C37 C36 C35 -1.2(2) . . . . ?
C34 C33 C32 C31 -170.12(12) . . . . ?
C34 C33 C32 C37 6.08(19) . . . . ?
C34 C35 C36 C37 3.5(2) . . . . ?
C11 C12 C13 C14 -0.8(2) . . . . ?
C23 C18 C17 C16 -169.98(13) . . . . ?
C31 C32 C37 C36 172.46(14) . . . . ?
C14 C9 C10 C11 -0.9(2) . . . . ?
C17 C18 C23 C22 172.78(13) . . . . ?
C29 N1 C2 C3 -167.94(12) . . . . ?
C29 N1 C2 C26 5.2(2) . . . . ?
C30 C25 C26 C2 -164.22(12) . . . . ?
C30 C25 C26 C27 14.2(2) . . . . ?
C13 C12 C11 C10 0.6(2) . . . . ?
C37 C32 C31 C30 -173.64(14) . . . . ?
C15 C12 C11 C10 -179.94(12) . . . . ?
C15 C12 C13 C14 179.80(13) . . . . ?

_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 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.754
####################################################################### 
# 
# 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_d_50_cu_autored
_database_code_depnum_ccdc_archive 'CCDC 2544984'
loop_
_audit_author_name
_audit_author_address
'Oleg P. Demidov'
;North Caucasus Federal University
Russia
;
_audit_update_record             
;
2026-04-09 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
6-(p-Tolyl)naphtho[1,2-h]phenanthro[3,4-f]quinoline
_chemical_formula_moiety         'C36 H23 N'
_chemical_formula_sum            'C36 H23 N'
_chemical_formula_weight         469.55
_chemical_melting_point          535-537
_chemical_oxdiff_formula         'C36 H23 N'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.6677(3)
_cell_length_b                   7.98630(10)
_cell_length_c                   23.8728(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.1390(10)
_cell_angle_gamma                90
_cell_volume                     4858.56(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10560
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8190
_cell_measurement_theta_min      3.4470
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
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    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 0 11 0.1268
17 0 -2 0.0665
-17 0 1 0.0666
-7 -3 -8 0.0864
-15 0 -4 0.0637
2 -3 12 0.1881
2 0 14 0.1624
-12 -2 12 0.1653
12 0 -14 0.1337
-10 -4 1 0.1397
15 0 -11 0.1130
-1 4 8 0.1330
15 -1 2 0.1064
15 0 4 0.0959

_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.141
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
-15.0467 0.0662 11.2913 -0.5753 -0.7523 -0.3210
17.0052 -0.1715 -1.7694 0.0252 0.9996 -0.0091
-16.9098 -0.0807 1.3103 -0.0253 -0.9975 0.0662
-7.4109 -3.1453 -7.9590 0.1528 -0.5200 0.8404
-14.7915 0.1937 -3.7667 0.2795 -0.9416 0.1878
2.3929 -2.6104 12.0000 -0.9429 0.3329 -0.0090
1.6095 -0.1635 14.3133 -0.8229 0.2916 -0.4876
-12.4394 -2.0344 11.7860 -0.8236 -0.5672 -0.0090
11.8321 0.1818 -13.9212 0.7582 0.5211 0.3919
-10.3664 -4.1032 0.9476 -0.4325 -0.5674 0.7007
15.1424 0.0662 -11.1706 0.5816 0.7583 0.2945
-0.8790 4.4165 7.9466 0.0037 0.0086 -1.0000
15.2635 -1.0815 2.2350 -0.2849 0.9585 0.0091
14.6077 -0.0053 4.0879 -0.2779 0.9329 -0.2290

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36861
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.312
_diffrn_reflns_theta_min         3.469
_diffrn_ambient_temperature      293(2)
_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 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.00    --  -42.35 -42.00 -81.00   99
  2  ω    -68.00  31.00   1.00    1.00    --  -42.35  42.00  70.00   99
  3  ω     17.00 116.00   1.00    1.00    --   42.35  42.00  70.00   99
  4  ω     87.00 178.00   1.00    3.83    --  112.00  42.00  70.00   91
  5  ω     87.00 178.00   1.00    3.83    --  112.00  42.00  70.00   91
  6  ω     38.00 137.00   1.00    3.83    --  112.00 -42.00 -81.00   99
  7  ω     23.00  96.00   1.00    1.00    --   42.35-125.00-180.00   73
  8  ω      6.00  33.00   1.00    1.00    --   42.35  88.00 -93.81   27
  9  ω    -31.00  68.00   1.00    1.00    --   42.35 -42.00 -81.00   99
 10  ω     39.00 113.00   1.00    3.83    --  112.00-111.00 -30.00   74
 11  ω     84.00 178.00   1.00    3.83    --  112.00  30.00 150.00   94
 12  ω    100.00 178.00   1.00    3.83    --  112.00 111.00 -60.00   78
 13  ω    100.00 178.00   1.00    3.83    --  112.00 111.00   0.00   78
 14  ω     40.00 122.00   1.00    3.83    --  112.00 -61.00-150.00   82
 15  ω     57.00 150.00   1.00    3.83    --  112.00 178.00 -60.00   93
 16  ω     57.00 150.00   1.00    3.83    --  112.00 178.00 -60.00   93
 17  ω     39.00 113.00   1.00    3.83    --  112.00-111.00  60.00   74
 18  ω     84.00 178.00   1.00    3.83    --  112.00  30.00 150.00   94
 19  ω     39.00 113.00   1.00    3.83    --  112.00-111.00  30.00   74
 20  ω     40.00 141.00   1.00    3.83    --  112.00 -61.00-180.00  101
 21  ω     40.00 122.00   1.00    3.83    --  112.00 -61.00-150.00   82
 22  ω     94.00 141.00   1.00    3.83    --  112.00 -61.00-180.00   47
 23  ω     84.00 178.00   1.00    3.83    --  112.00  30.00 120.00   94
 24  ω     70.00 113.00   1.00    3.83    --  112.00 -45.00  60.00   43
 25  ω     94.00 121.00   1.00    3.83    --  112.00  30.00-180.00   27
 26  ω     94.00 121.00   1.00    3.83    --  112.00 -30.00-180.00   27
 27  ω     57.00 103.00   1.00    3.83    --  112.00 178.00  90.00   46
 28  ω     90.00 141.00   1.00    3.83    --  112.00 178.00 120.00   51
 29  ω    102.00 131.00   1.00    3.83    --  112.00 111.00   0.00   29
 30  ω     79.00 106.00   1.00    3.83    --  112.00 -95.00 120.00   27
 31  ω     58.00 150.00   1.00    3.83    --  112.00 178.00-180.00   92
 32  ω     67.00 122.00   1.00    3.83    --  112.00 -30.00  90.00   55
 33  ω     44.00  70.00   1.00    3.83    --  112.00 -77.00 120.00   26
 34  ω     87.00 113.00   1.00    3.83    --  112.00 -77.00 120.00   26
 35  ω     60.00  85.00   1.00    3.83    --  112.00-111.00  90.00   25
 36  ω    134.00 160.00   1.00    3.83    --  112.00  45.00-180.00   26
 37  ω     63.00  89.00   1.00    3.83    --  112.00-111.00 -90.00   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      -0.0033219000
_diffrn_orient_matrix_UB_12      0.1008825000
_diffrn_orient_matrix_UB_13      -0.0559687000
_diffrn_orient_matrix_UB_21      0.0600843000
_diffrn_orient_matrix_UB_22      -0.0103955000
_diffrn_orient_matrix_UB_23      0.0135000000
_diffrn_orient_matrix_UB_31      -0.0058622000
_diffrn_orient_matrix_UB_32      -0.1641018000
_diffrn_orient_matrix_UB_33      -0.0352789000
_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                4263
_reflns_number_total             5058
_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 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.030
_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)+(0.0711P)²+1.3792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1361
_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:
 C16(H16), C25(H25), C19(H19), C1(H1), C13(H13), C20(H20), C35(H35), C12(H12),
 C22(H22), C31(H31), C24(H24), C32(H32), C34(H34), C23(H23), C7(H7), C11(H11),
 C6(H6), C2(H2), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C)
;
_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
N10 N 0.42571(5) 0.86356(17) 0.56531(6) 0.0485(3) Uani 1 1 d . . . . .
C27 C 0.47138(5) 0.59840(16) 0.36895(5) 0.0328(3) Uani 1 1 d . . . . .
C28 C 0.46080(5) 0.70012(16) 0.41398(5) 0.0329(3) Uani 1 1 d . . . . .
C15 C 0.50253(5) 0.73143(17) 0.46506(5) 0.0352(3) Uani 1 1 d . . . . .
C26 C 0.43118(5) 0.50439(16) 0.32588(5) 0.0346(3) Uani 1 1 d . . . . .
C18 C 0.52393(5) 0.58180(17) 0.36744(5) 0.0353(3) Uani 1 1 d . . . . .
C14 C 0.49181(5) 0.79320(16) 0.51766(6) 0.0365(3) Uani 1 1 d . . . . .
C29 C 0.40986(5) 0.77757(16) 0.40959(6) 0.0350(3) Uani 1 1 d . . . . .
C21 C 0.44204(5) 0.44208(17) 0.27521(6) 0.0390(3) Uani 1 1 d . . . . .
C16 C 0.55464(5) 0.69881(19) 0.46458(6) 0.0396(3) Uani 1 1 d . . . . .
H16 H 0.582083 0.720744 0.498219 0.047 Uiso 1 1 calc R U . . .
C00B C 0.37266(5) 0.82776(17) 0.35445(6) 0.0384(3) Uani 1 1 d . . . . .
C30 C 0.62215(5) 0.62488(18) 0.41694(6) 0.0379(3) Uani 1 1 d . . . . .
C25 C 0.38225(5) 0.46147(17) 0.33390(6) 0.0389(3) Uani 1 1 d . . . . .
H25 H 0.375089 0.493078 0.368245 0.047 Uiso 1 1 calc R U . . .
C9 C 0.43941(5) 0.82009(17) 0.51688(6) 0.0381(3) Uani 1 1 d . . . . .
C8 C 0.39816(5) 0.81816(17) 0.46137(6) 0.0393(3) Uani 1 1 d . . . . .
C19 C 0.53358(5) 0.51316(19) 0.31609(6) 0.0414(3) Uani 1 1 d . . . . .
H19 H 0.567800 0.508952 0.313904 0.050 Uiso 1 1 calc R U . . .
C17 C 0.56599(5) 0.63624(18) 0.41641(6) 0.0375(3) Uani 1 1 d . . . . .
C33 C 0.72873(5) 0.6104(2) 0.42105(6) 0.0478(4) Uani 1 1 d . . . . .
C1 C 0.38498(6) 0.83844(19) 0.30081(6) 0.0437(3) Uani 1 1 d . . . . .
H1 H 0.418920 0.813668 0.300287 0.052 Uiso 1 1 calc R U . . .
C13 C 0.53079(6) 0.82057(18) 0.57108(6) 0.0428(3) Uani 1 1 d . . . . .
H13 H 0.566011 0.808078 0.573366 0.051 Uiso 1 1 calc R U . . .
C20 C 0.49413(6) 0.4544(2) 0.27079(6) 0.0431(3) Uani 1 1 d . . . . .
H20 H 0.500988 0.421749 0.236385 0.052 Uiso 1 1 calc R U . . .
C35 C 0.65230(6) 0.7694(2) 0.42438(6) 0.0455(3) Uani 1 1 d . . . . .
H35 H 0.637307 0.872282 0.428156 0.055 Uiso 1 1 calc R U . . .
C5 C 0.32133(5) 0.87822(19) 0.35393(7) 0.0464(3) Uani 1 1 d . . . . .
C12 C 0.51680(7) 0.86575(19) 0.61983(6) 0.0487(4) Uani 1 1 d . . . . .
H12 H 0.542233 0.884461 0.655431 0.058 Uiso 1 1 calc R U . . .
C22 C 0.40225(6) 0.3600(2) 0.23153(6) 0.0482(4) Uani 1 1 d . . . . .
H22 H 0.408670 0.327257 0.196884 0.058 Uiso 1 1 calc R U . . .
C31 C 0.64589(6) 0.4725(2) 0.41222(7) 0.0487(4) Uani 1 1 d . . . . .
H31 H 0.626441 0.374128 0.407590 0.058 Uiso 1 1 calc R U . . .
C24 C 0.34518(6) 0.3741(2) 0.29194(7) 0.0480(3) Uani 1 1 d . . . . .
H24 H 0.313594 0.345409 0.298544 0.058 Uiso 1 1 calc R U . . .
C32 C 0.69856(6) 0.4667(2) 0.41440(7) 0.0523(4) Uani 1 1 d . . . . .
H32 H 0.713846 0.363755 0.411304 0.063 Uiso 1 1 calc R U . . .
C34 C 0.70487(6) 0.7609(2) 0.42622(7) 0.0517(4) Uani 1 1 d . . . . .
H34 H 0.724459 0.859069 0.431040 0.062 Uiso 1 1 calc R U . . .
C23 C 0.35443(6) 0.3277(2) 0.23934(7) 0.0536(4) Uani 1 1 d . . . . .
H23 H 0.328260 0.275460 0.209951 0.064 Uiso 1 1 calc R U . . .
C7 C 0.34619(6) 0.8677(2) 0.45947(8) 0.0527(4) Uani 1 1 d . . . . .
H7 H 0.337973 0.885290 0.494261 0.063 Uiso 1 1 calc R U . . .
C11 C 0.46384(7) 0.8830(2) 0.61492(7) 0.0526(4) Uani 1 1 d . . . . .
H11 H 0.454628 0.909747 0.648503 0.063 Uiso 1 1 calc R U . . .
C6 C 0.30887(6) 0.8893(2) 0.40764(8) 0.0567(4) Uani 1 1 d . . . . .
H6 H 0.274527 0.911845 0.407161 0.068 Uiso 1 1 calc R U . . .
C2 C 0.34835(7) 0.8842(2) 0.24962(7) 0.0558(4) Uani 1 1 d . . . . .
H2 H 0.357699 0.890028 0.215090 0.067 Uiso 1 1 calc R U . . .
C4 C 0.28406(6) 0.9224(2) 0.30001(9) 0.0600(5) Uani 1 1 d . . . . .
H4 H 0.250227 0.951931 0.299606 0.072 Uiso 1 1 calc R U . . .
C3 C 0.29687(7) 0.9223(3) 0.24899(8) 0.0640(5) Uani 1 1 d . . . . .
H3 H 0.271622 0.947436 0.213835 0.077 Uiso 1 1 calc R U . . .
C36 C 0.78597(6) 0.6020(3) 0.42327(8) 0.0677(5) Uani 1 1 d . . . . .
H36A H 0.807186 0.588418 0.463173 0.102 Uiso 1 1 calc R U . . .
H36B H 0.795659 0.703728 0.407679 0.102 Uiso 1 1 calc R U . . .
H36C H 0.791375 0.508702 0.400381 0.102 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
N10 C9 1.3563(18) . ?
N10 C11 1.323(2) . ?
C27 C28 1.4401(18) . ?
C27 C26 1.4561(17) . ?
C27 C18 1.4187(17) . ?
C28 C15 1.4099(16) . ?
C28 C29 1.4681(17) . ?
C15 C14 1.4536(19) . ?
C15 C16 1.4173(18) . ?
C26 C21 1.4145(18) . ?
C26 C25 1.4156(18) . ?
C18 C19 1.4338(19) . ?
C18 C17 1.4286(18) . ?
C14 C9 1.4086(19) . ?
C14 C13 1.4047(18) . ?
C29 C00B 1.4518(18) . ?
C29 C8 1.3991(19) . ?
C21 C20 1.427(2) . ?
C21 C22 1.4112(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(2) . ?
C00B C1 1.416(2) . ?
C00B C5 1.4235(19) . ?
C30 C17 1.4967(17) . ?
C30 C35 1.388(2) . ?
C30 C31 1.391(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.373(2) . ?
C9 C8 1.4516(19) . ?
C8 C7 1.4292(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.351(2) . ?
C33 C32 1.384(3) . ?
C33 C34 1.383(3) . ?
C33 C36 1.5131(19) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.371(2) . ?
C20 H20 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.391(2) . ?
C5 C6 1.419(3) . ?
C5 C4 1.419(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.389(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.399(2) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C23 H23 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.351(2) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.402(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.358(3) . ?
C3 H3 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N10 C9 117.66(14) . . ?
C28 C27 C26 123.55(11) . . ?
C18 C27 C28 118.93(11) . . ?
C18 C27 C26 117.46(11) . . ?
C27 C28 C29 124.40(11) . . ?
C15 C28 C27 117.87(11) . . ?
C15 C28 C29 117.70(11) . . ?
C28 C15 C14 120.09(12) . . ?
C28 C15 C16 119.08(12) . . ?
C16 C15 C14 120.82(11) . . ?
C21 C26 C27 119.45(12) . . ?
C21 C26 C25 117.36(12) . . ?
C25 C26 C27 123.05(12) . . ?
C27 C18 C19 119.00(11) . . ?
C27 C18 C17 119.62(12) . . ?
C17 C18 C19 121.37(12) . . ?
C9 C14 C15 119.15(11) . . ?
C13 C14 C15 123.76(13) . . ?
C13 C14 C9 117.01(13) . . ?
C00B C29 C28 123.49(12) . . ?
C8 C29 C28 118.50(11) . . ?
C8 C29 C00B 117.79(12) . . ?
C26 C21 C20 119.20(12) . . ?
C22 C21 C26 119.78(13) . . ?
C22 C21 C20 120.91(13) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.33(11) . . ?
C17 C16 H16 118.8 . . ?
C1 C00B C29 123.92(12) . . ?
C1 C00B C5 117.01(13) . . ?
C5 C00B C29 118.98(13) . . ?
C35 C30 C17 119.43(13) . . ?
C35 C30 C31 118.51(13) . . ?
C31 C30 C17 122.02(13) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.26(13) . . ?
C24 C25 H25 119.4 . . ?
N10 C9 C14 122.89(12) . . ?
N10 C9 C8 117.32(13) . . ?
C14 C9 C8 119.50(12) . . ?
C29 C8 C9 120.18(12) . . ?
C29 C8 C7 120.18(13) . . ?
C7 C8 C9 119.53(13) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.57(12) . . ?
C20 C19 H19 119.2 . . ?
C18 C17 C30 122.07(12) . . ?
C16 C17 C18 118.97(12) . . ?
C16 C17 C30 118.95(11) . . ?
C32 C33 C36 120.94(17) . . ?
C34 C33 C32 117.66(14) . . ?
C34 C33 C36 121.40(17) . . ?
C00B C1 H1 119.1 . . ?
C2 C1 C00B 121.89(15) . . ?
C2 C1 H1 119.1 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.87(15) . . ?
C12 C13 H13 120.1 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.67(12) . . ?
C19 C20 H20 119.7 . . ?
C30 C35 H35 119.9 . . ?
C30 C35 C34 120.29(15) . . ?
C34 C35 H35 119.9 . . ?
C6 C5 C00B 119.37(13) . . ?
C6 C5 C4 121.07(15) . . ?
C4 C5 C00B 119.52(16) . . ?
C13 C12 H12 120.7 . . ?
C13 C12 C11 118.59(14) . . ?
C11 C12 H12 120.7 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.02(14) . . ?
C23 C22 H22 119.5 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.32(15) . . ?
C32 C31 H31 119.8 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.66(14) . . ?
C23 C24 H24 119.7 . . ?
C33 C32 C31 121.54(16) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C33 C34 C35 121.67(15) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C22 C23 C24 119.42(13) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.68(15) . . ?
C6 C7 H7 119.7 . . ?
N10 C11 C12 123.91(14) . . ?
N10 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.94(14) . . ?
C7 C6 H6 119.5 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.40(17) . . ?
C3 C2 H2 119.8 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.28(15) . . ?
C3 C4 H4 119.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.64(14) . . ?
C4 C3 H3 120.2 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
N10 C9 C8 C29 178.76(13) . . . . ?
N10 C9 C8 C7 2.5(2) . . . . ?
C27 C28 C15 C14 -163.53(12) . . . . ?
C27 C28 C15 C16 15.29(18) . . . . ?
C27 C28 C29 C00B -29.1(2) . . . . ?
C27 C28 C29 C8 156.37(13) . . . . ?
C27 C26 C21 C20 7.72(19) . . . . ?
C27 C26 C21 C22 -176.06(13) . . . . ?
C27 C26 C25 C24 179.34(13) . . . . ?
C27 C18 C19 C20 -4.2(2) . . . . ?
C27 C18 C17 C16 2.0(2) . . . . ?
C27 C18 C17 C30 -178.85(12) . . . . ?
C28 C27 C26 C21 164.56(12) . . . . ?
C28 C27 C26 C25 -19.9(2) . . . . ?
C28 C27 C18 C19 -166.22(12) . . . . ?
C28 C27 C18 C17 12.66(19) . . . . ?
C28 C15 C14 C9 0.40(19) . . . . ?
C28 C15 C14 C13 177.08(13) . . . . ?
C28 C15 C16 C17 -0.7(2) . . . . ?
C28 C29 C00B C1 -12.8(2) . . . . ?
C28 C29 C00B C5 170.63(12) . . . . ?
C28 C29 C8 C9 14.08(19) . . . . ?
C28 C29 C8 C7 -169.69(14) . . . . ?
C15 C28 C29 C00B 149.00(13) . . . . ?
C15 C28 C29 C8 -25.48(18) . . . . ?
C15 C14 C9 N10 174.15(13) . . . . ?
C15 C14 C9 C8 -12.17(19) . . . . ?
C15 C14 C13 C12 -174.58(14) . . . . ?
C15 C16 C17 C18 -8.1(2) . . . . ?
C15 C16 C17 C30 172.64(13) . . . . ?
C26 C27 C28 C15 155.97(12) . . . . ?
C26 C27 C28 C29 -25.9(2) . . . . ?
C26 C27 C18 C19 16.45(18) . . . . ?
C26 C27 C18 C17 -164.66(12) . . . . ?
C26 C21 C20 C19 5.0(2) . . . . ?
C26 C21 C22 C23 -5.2(2) . . . . ?
C26 C25 C24 C23 -1.3(2) . . . . ?
C18 C27 C28 C15 -21.18(18) . . . . ?
C18 C27 C28 C29 156.96(12) . . . . ?
C18 C27 C26 C21 -18.25(18) . . . . ?
C18 C27 C26 C25 157.30(12) . . . . ?
C18 C19 C20 C21 -6.9(2) . . . . ?
C14 C15 C16 C17 178.12(13) . . . . ?
C14 C9 C8 C29 4.7(2) . . . . ?
C14 C9 C8 C7 -171.51(14) . . . . ?
C14 C13 C12 C11 0.1(2) . . . . ?
C29 C28 C15 C14 18.21(18) . . . . ?
C29 C28 C15 C16 -162.98(12) . . . . ?
C29 C00B C1 C2 179.07(14) . . . . ?
C29 C00B C5 C6 4.3(2) . . . . ?
C29 C00B C5 C4 -177.97(14) . . . . ?
C29 C8 C7 C6 -5.4(2) . . . . ?
C21 C26 C25 C24 -5.0(2) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C16 C15 C14 C9 -178.40(12) . . . . ?
C16 C15 C14 C13 -1.7(2) . . . . ?
C00B C29 C8 C9 -160.71(13) . . . . ?
C00B C29 C8 C7 15.5(2) . . . . ?
C00B C1 C2 C3 0.0(3) . . . . ?
C00B C5 C6 C7 6.1(3) . . . . ?
C00B C5 C4 C3 -2.0(3) . . . . ?
C30 C35 C34 C33 -0.3(2) . . . . ?
C30 C31 C32 C33 -0.2(2) . . . . ?
C25 C26 C21 C20 -168.08(13) . . . . ?
C25 C26 C21 C22 8.1(2) . . . . ?
C25 C24 C23 C22 4.5(3) . . . . ?
C9 N10 C11 C12 1.7(2) . . . . ?
C9 C14 C13 C12 2.2(2) . . . . ?
C9 C8 C7 C6 170.80(16) . . . . ?
C8 C29 C00B C1 161.68(14) . . . . ?
C8 C29 C00B C5 -14.86(19) . . . . ?
C8 C7 C6 C5 -5.7(3) . . . . ?
C19 C18 C17 C16 -179.19(13) . . . . ?
C19 C18 C17 C30 0.0(2) . . . . ?
C17 C18 C19 C20 176.91(14) . . . . ?
C17 C30 C35 C34 178.66(13) . . . . ?
C17 C30 C31 C32 -178.35(13) . . . . ?
C1 C00B C5 C6 -172.47(14) . . . . ?
C1 C00B C5 C4 5.3(2) . . . . ?
C1 C2 C3 C4 3.5(3) . . . . ?
C13 C14 C9 N10 -2.8(2) . . . . ?
C13 C14 C9 C8 170.92(13) . . . . ?
C13 C12 C11 N10 -2.2(3) . . . . ?
C20 C21 C22 C23 170.97(15) . . . . ?
C35 C30 C17 C18 121.22(15) . . . . ?
C35 C30 C17 C16 -59.58(18) . . . . ?
C35 C30 C31 C32 -0.6(2) . . . . ?
C5 C00B C1 C2 -4.3(2) . . . . ?
C5 C4 C3 C2 -2.5(3) . . . . ?
C22 C21 C20 C19 -171.21(15) . . . . ?
C31 C30 C17 C18 -61.06(19) . . . . ?
C31 C30 C17 C16 118.14(16) . . . . ?
C31 C30 C35 C34 0.9(2) . . . . ?
C32 C33 C34 C35 -0.5(2) . . . . ?
C34 C33 C32 C31 0.8(2) . . . . ?
C11 N10 C9 C14 0.8(2) . . . . ?
C11 N10 C9 C8 -172.96(14) . . . . ?
C6 C5 C4 C3 175.69(18) . . . . ?
C4 C5 C6 C7 -171.59(18) . . . . ?
C36 C33 C32 C31 -179.93(15) . . . . ?
C36 C33 C34 C35 -179.81(14) . . . . ?

_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 3.422
_oxdiff_exptl_absorpt_empirical_full_min 0.204
