# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_tx15769a_tw
_database_code_depnum_ccdc_archive 'CCDC 2381932'
loop_
_audit_author_name
_audit_author_address
DClPyone
;School of Chemistry and Chemical Engineering, Shandong University of Technology
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C29 H22 N2'
_chemical_formula_sum            'C30 H24 Cl2 N2'
_chemical_formula_weight         483.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHN
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'
Cl Cl 0.3639 0.7018 '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                   9.2959(6)
_cell_length_b                   9.4991(5)
_cell_length_c                   15.3763(9)
_cell_angle_alpha                97.995(5)
_cell_angle_beta                 95.595(5)
_cell_angle_gamma                112.544(6)
_cell_volume                     1224.82(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8387
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      77.0880
_cell_measurement_theta_min      5.0940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4943
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.030
_diffrn_reflns_theta_min         5.137
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -32.00   0.50    0.94    -- -104.50  61.00-180.00   70
  2  ω    -66.00 -33.00   0.50    0.94    -- -104.50  61.00 -60.00   66
  3  ω    -67.00 -34.00   0.50    0.94    -- -104.50  61.00  60.00   66
  4  ω    -66.00 -41.00   0.50    0.94    -- -104.50  61.00 150.00   50
  5  ω    -61.00  -3.00   0.50    0.23    --  -46.45  57.00  90.00  116
  6  ω    -17.00   9.00   0.50    0.23    --  -46.45  19.00 150.00   52
  7  ω    142.00 178.00   0.50    0.94    --  108.85 125.00 120.00   72
  8  ω    131.00 178.00   0.50    0.94    --  108.85 125.00  60.00   94
  9  ω     92.00 118.00   0.50    0.94    --  108.85 125.00 120.00   52
 10  ω     87.00 113.00   0.50    0.94    --  108.85 125.00  60.00   52
 11  ω    145.00 171.00   0.50    0.94    --  108.85 102.00-147.00   52
 12  ω     96.00 138.00   0.50    0.94    --  108.85 102.00-147.00   84
 13  ω    123.00 166.00   0.50    0.94    --  108.85  61.00-180.00   86
 14  ω    118.00 173.00   0.50    0.94    --  108.85  45.00-150.00  110
 15  ω     41.00  75.00   0.50    0.94    --  108.85 -61.00  30.00   68
 16  ω    -26.00  46.00   0.50    0.23    --   46.45 -38.00 120.00  144
 17  ω     95.00 178.00   0.50    0.94    --  108.85  45.00 120.00  166
 18  ω    -26.00   0.00   0.50    0.23    --   46.45 -38.00 -30.00   52
 19  ω    -12.00  29.00   0.50    0.23    --   46.45 -19.00-150.00   82
 20  ω     47.00 112.00   0.50    0.94    --  108.85-125.00  30.00  130
 21  ω     39.00 112.00   0.50    0.94    --  108.85-125.00  90.00  146
 22  ω     49.00 110.00   0.50    0.94    --  108.85-125.00 120.00  122
 23  ω     67.00 106.00   0.50    0.94    --  108.85-102.00 108.00   78
 24  ω     -3.00  23.00   0.50    0.23    --   46.45-102.00 108.00   52
 25  ω     57.00  90.00   0.50    0.94    --  108.85 -94.00 120.00   66
 26  ω     52.00 100.00   0.50    0.94    --  108.85 -94.00   0.00   96
 27  ω     72.00  98.00   0.50    0.94    --  108.85-125.00   0.00   52
 28  ω     44.00  75.00   0.50    0.94    --  108.85-125.00 -30.00   62
 29  ω     44.00 104.00   0.50    0.94    --  108.85-125.00-150.00  120
 30  ω    -82.00 -31.00   0.50    0.94    -- -104.50 139.00 122.88  102
 31  ω   -122.00 -88.00   0.50    0.94    -- -104.50 139.00 122.88   68
 32  ω    -89.00 -14.00   0.50    0.23    --  -46.45 125.00 -90.00  150
 33  ω    -81.00  13.00   0.50    0.23    --  -46.45 102.00-147.00  188
 34  ω   -111.00 -64.00   0.50    0.94    -- -104.50 125.00-120.00   94
 35  ω   -111.00 -37.00   0.50    0.94    -- -104.50 125.00-150.00  148
 36  ω    -78.00 -34.00   0.50    0.94    -- -104.50 102.00-147.00   88
 37  ω   -167.00 -92.00   0.50    0.94    -- -104.50 -30.00 -60.00  150
 38  ω   -173.00 -80.00   0.50    0.94    -- -104.50 -89.00-115.54  186
 39  ω   -173.00 -86.00   0.50    0.94    -- -104.50 -63.00-158.91  174
 40  ω   -154.00-129.00   0.50    0.94    -- -104.50-102.00 108.00   50
 41  ω   -118.00 -26.00   0.50    0.23    --  -46.45 -77.00 120.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0634833000
_diffrn_orient_matrix_UB_12      -0.0168646000
_diffrn_orient_matrix_UB_13      0.0925994000
_diffrn_orient_matrix_UB_21      0.1520493000
_diffrn_orient_matrix_UB_22      0.0029258000
_diffrn_orient_matrix_UB_23      -0.0331814000
_diffrn_orient_matrix_UB_31      0.0771270000
_diffrn_orient_matrix_UB_32      0.1781065000
_diffrn_orient_matrix_UB_33      0.0290981000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4214
_reflns_number_total             4943
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.616
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.1289
_refine_ls_restrained_S_all      2.616
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3405
_refine_ls_wR_factor_ref         0.3471
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.606(6)
 0.394(6)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C20(H20A,H20B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C24(H24)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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
Cl1 Cl 0.8412(3) 0.0413(3) 1.1131(2) 0.1319(10) Uani 1 1 d . . . . .
Cl2 Cl 0.6664(3) 0.1906(2) 1.02474(19) 0.1161(9) Uani 1 1 d . . . . .
C30 C 0.7716(12) 0.0836(7) 1.0123(5) 0.100(3) Uani 1 1 d . . . . .
H30A H 0.863404 0.138985 0.984380 0.120 Uiso 1 1 calc R U . . .
H30B H 0.705681 -0.015497 0.971023 0.120 Uiso 1 1 calc R U . . .
N1 N 1.2402(4) 0.6207(4) 0.7297(3) 0.0511(9) Uani 1 1 d . . . . .
N2 N 1.0591(4) 0.3673(4) 0.9395(2) 0.0462(8) Uani 1 1 d . . . . .
C1 C 0.5481(4) 0.7602(3) 0.5091(2) 0.0270(7) Uani 1 1 d . . . . .
C2 C 0.6858(4) 0.8458(4) 0.4781(2) 0.0306(7) Uani 1 1 d . . . . .
H2 H 0.783620 0.847855 0.504254 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6843(4) 0.9273(4) 0.4109(2) 0.0315(7) Uani 1 1 d . . . . .
H3 H 0.780456 0.984387 0.391805 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5426(4) 0.9268(3) 0.3703(2) 0.0282(7) Uani 1 1 d . . . . .
C5 C 0.5392(4) 1.0122(4) 0.3008(2) 0.0354(8) Uani 1 1 d . . . . .
H5 H 0.634254 1.067272 0.280109 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4030(5) 1.0152(4) 0.2645(2) 0.0378(8) Uani 1 1 d . . . . .
H6 H 0.403805 1.072584 0.218482 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2567(4) 0.9338(4) 0.2936(2) 0.0334(7) Uani 1 1 d . . . . .
C8 C 0.1149(5) 0.9378(4) 0.2583(3) 0.0417(9) Uani 1 1 d . . . . .
H8 H 0.113507 0.995375 0.212623 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0241(5) 0.8593(5) 0.2884(3) 0.0433(9) Uani 1 1 d . . . . .
H9 H -0.119623 0.862974 0.263072 0.052 Uiso 1 1 calc R U . . .
C10 C -0.0249(4) 0.7757(4) 0.3551(2) 0.0376(8) Uani 1 1 d . . . . .
H10 H -0.121237 0.722504 0.375180 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1140(4) 0.7684(4) 0.3934(2) 0.0307(7) Uani 1 1 d . . . . .
C12 C 0.1187(4) 0.6853(4) 0.4636(2) 0.0322(7) Uani 1 1 d . . . . .
H12 H 0.023974 0.632335 0.485193 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2549(4) 0.6801(4) 0.5001(2) 0.0303(7) Uani 1 1 d . . . . .
H13 H 0.252947 0.622027 0.545837 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4021(4) 0.7600(3) 0.4712(2) 0.0248(6) Uani 1 1 d . . . . .
C15 C 0.4010(4) 0.8440(3) 0.4014(2) 0.0256(7) Uani 1 1 d . . . . .
C16 C 0.2566(4) 0.8479(3) 0.3627(2) 0.0273(7) Uani 1 1 d . . . . .
C17 C 0.5562(4) 0.6761(4) 0.5809(2) 0.0292(7) Uani 1 1 d . . . . .
H17 H 0.463126 0.631115 0.605656 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6856(4) 0.6575(4) 0.6145(2) 0.0323(7) Uani 1 1 d . . . . .
H18 H 0.776703 0.697971 0.587468 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6979(4) 0.5814(3) 0.6881(2) 0.0276(7) Uani 1 1 d . . . . .
C20 C 0.5571(4) 0.5038(4) 0.7318(2) 0.0299(7) Uani 1 1 d . . . . .
H20A H 0.495484 0.397036 0.697720 0.036 Uiso 1 1 calc R U . . .
H20B H 0.488372 0.561540 0.729558 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6034(4) 0.4961(4) 0.8293(2) 0.0284(7) Uani 1 1 d . . . . .
C22 C 0.7275(4) 0.4277(4) 0.8343(2) 0.0279(7) Uani 1 1 d . . . . .
H22A H 0.767642 0.435644 0.897600 0.033 Uiso 1 1 calc R U . . .
H22B H 0.676947 0.316148 0.806437 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8642(4) 0.5069(3) 0.7890(2) 0.0268(7) Uani 1 1 d . . . . .
C24 C 0.8399(4) 0.5792(4) 0.7168(2) 0.0306(7) Uani 1 1 d . . . . .
H24 H 0.926387 0.627737 0.687746 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6673(5) 0.6586(4) 0.8864(2) 0.0384(8) Uani 1 1 d . . . . .
H25A H 0.754919 0.728557 0.861963 0.058 Uiso 1 1 calc R U . . .
H25B H 0.704964 0.654944 0.947515 0.058 Uiso 1 1 calc R U . . .
H25C H 0.583176 0.696719 0.886471 0.058 Uiso 1 1 calc R U . . .
C26 C 0.4574(4) 0.3893(5) 0.8623(3) 0.0441(9) Uani 1 1 d . . . . .
H26A H 0.374306 0.428498 0.856036 0.066 Uiso 1 1 calc R U . . .
H26B H 0.485353 0.387133 0.925100 0.066 Uiso 1 1 calc R U . . .
H26C H 0.419235 0.284101 0.826930 0.066 Uiso 1 1 calc R U . . .
C27 C 1.0094(4) 0.5048(4) 0.8142(2) 0.0302(7) Uani 1 1 d . . . . .
C28 C 1.1385(4) 0.5709(4) 0.7680(3) 0.0354(8) Uani 1 1 d . . . . .
C29 C 1.0368(4) 0.4284(4) 0.8839(2) 0.0336(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C30 1.777(9) . ?
Cl2 C30 1.665(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N1 C28 1.144(5) . ?
N2 C29 1.142(5) . ?
C1 C2 1.399(4) . ?
C1 C14 1.423(4) . ?
C1 C17 1.463(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(5) . ?
C4 C5 1.434(5) . ?
C4 C15 1.419(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.345(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.434(5) . ?
C7 C8 1.392(5) . ?
C7 C16 1.427(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(5) . ?
C11 C12 1.429(5) . ?
C11 C16 1.416(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.356(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.435(4) . ?
C14 C15 1.426(4) . ?
C15 C16 1.430(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.346(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.442(4) . ?
C19 C20 1.509(4) . ?
C19 C24 1.360(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.539(4) . ?
C21 C22 1.526(4) . ?
C21 C25 1.524(5) . ?
C21 C26 1.533(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.500(4) . ?
C23 C24 1.427(5) . ?
C23 C27 1.375(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.432(5) . ?
C27 C29 1.431(5) . ?

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
Cl1 C30 H30A 108.7 . . ?
Cl1 C30 H30B 108.7 . . ?
Cl2 C30 Cl1 114.4(5) . . ?
Cl2 C30 H30A 108.7 . . ?
Cl2 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C2 C1 C14 118.9(3) . . ?
C2 C1 C17 120.0(3) . . ?
C14 C1 C17 121.0(3) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(3) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 C15 118.7(3) . . ?
C15 C4 C5 119.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 122.6(3) . . ?
C8 C7 C16 118.6(3) . . ?
C16 C7 C6 118.8(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 122.6(3) . . ?
C10 C11 C16 119.0(3) . . ?
C16 C11 C12 118.4(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.7(3) . . ?
C14 C13 H13 119.2 . . ?
C1 C14 C13 123.4(3) . . ?
C1 C14 C15 118.7(3) . . ?
C15 C14 C13 117.9(3) . . ?
C4 C15 C14 120.8(3) . . ?
C4 C15 C16 119.1(3) . . ?
C14 C15 C16 120.1(3) . . ?
C7 C16 C15 119.9(3) . . ?
C11 C16 C7 119.9(3) . . ?
C11 C16 C15 120.2(3) . . ?
C1 C17 H17 117.5 . . ?
C18 C17 C1 125.0(3) . . ?
C18 C17 H17 117.5 . . ?
C17 C18 H18 117.1 . . ?
C17 C18 C19 125.7(3) . . ?
C19 C18 H18 117.1 . . ?
C18 C19 C20 121.4(3) . . ?
C24 C19 C18 118.3(3) . . ?
C24 C19 C20 120.3(3) . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19 C20 C21 113.0(3) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C22 C21 C20 108.9(3) . . ?
C22 C21 C26 108.6(3) . . ?
C25 C21 C20 109.5(3) . . ?
C25 C21 C22 110.8(3) . . ?
C25 C21 C26 109.8(3) . . ?
C26 C21 C20 109.1(3) . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.3(3) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C24 C23 C22 119.0(3) . . ?
C27 C23 C22 120.7(3) . . ?
C27 C23 C24 120.3(3) . . ?
C19 C24 C23 122.6(3) . . ?
C19 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 121.5(3) . . ?
C23 C27 C29 122.0(3) . . ?
C29 C27 C28 116.4(3) . . ?
N1 C28 C27 178.4(4) . . ?
N2 C29 C27 179.7(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
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 C14 C15 C4 -0.2(4) . . . . ?
C1 C14 C15 C16 -179.2(2) . . . . ?
C1 C17 C18 C19 176.8(3) . . . . ?
C2 C1 C14 C13 -178.0(3) . . . . ?
C2 C1 C14 C15 1.6(4) . . . . ?
C2 C1 C17 C18 -8.4(5) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C4 C15 1.6(5) . . . . ?
C3 C4 C5 C6 -177.6(3) . . . . ?
C3 C4 C15 C14 -1.4(4) . . . . ?
C3 C4 C15 C16 177.6(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C4 C15 C16 C7 0.3(4) . . . . ?
C4 C15 C16 C11 -179.0(3) . . . . ?
C5 C4 C15 C14 -179.2(3) . . . . ?
C5 C4 C15 C16 -0.2(4) . . . . ?
C5 C6 C7 C8 178.7(3) . . . . ?
C5 C6 C7 C16 0.0(5) . . . . ?
C6 C7 C8 C9 -179.3(3) . . . . ?
C6 C7 C16 C11 179.1(3) . . . . ?
C6 C7 C16 C15 -0.1(4) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C8 C7 C16 C11 0.4(5) . . . . ?
C8 C7 C16 C15 -178.9(3) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 179.0(3) . . . . ?
C9 C10 C11 C16 -0.2(5) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C10 C11 C16 C7 0.0(5) . . . . ?
C10 C11 C16 C15 179.3(3) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C11 C16 C7 -179.1(3) . . . . ?
C12 C11 C16 C15 0.1(4) . . . . ?
C12 C13 C14 C1 178.6(3) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C4 179.4(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C1 C2 C3 -1.4(5) . . . . ?
C14 C1 C17 C18 173.2(3) . . . . ?
C14 C15 C16 C7 179.2(2) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C15 C4 C5 C6 0.1(5) . . . . ?
C16 C7 C8 C9 -0.6(5) . . . . ?
C16 C11 C12 C13 -0.7(5) . . . . ?
C17 C1 C2 C3 -179.8(3) . . . . ?
C17 C1 C14 C13 0.4(5) . . . . ?
C17 C1 C14 C15 180.0(2) . . . . ?
C17 C18 C19 C20 4.1(5) . . . . ?
C17 C18 C19 C24 -176.8(3) . . . . ?
C18 C19 C20 C21 -154.0(3) . . . . ?
C18 C19 C24 C23 -179.9(3) . . . . ?
C19 C20 C21 C22 -50.8(4) . . . . ?
C19 C20 C21 C25 70.5(3) . . . . ?
C19 C20 C21 C26 -169.2(3) . . . . ?
C20 C19 C24 C23 -0.8(5) . . . . ?
C20 C21 C22 C23 51.2(4) . . . . ?
C21 C22 C23 C24 -27.6(4) . . . . ?
C21 C22 C23 C27 154.9(3) . . . . ?
C22 C23 C24 C19 1.0(5) . . . . ?
C22 C23 C27 C28 175.9(3) . . . . ?
C22 C23 C27 C29 -0.2(5) . . . . ?
C24 C19 C20 C21 26.9(4) . . . . ?
C24 C23 C27 C28 -1.5(5) . . . . ?
C24 C23 C27 C29 -177.6(3) . . . . ?
C25 C21 C22 C23 -69.4(3) . . . . ?
C26 C21 C22 C23 170.0(3) . . . . ?
C27 C23 C24 C19 178.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.150
_oxdiff_exptl_absorpt_empirical_full_min 0.425
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.606(6)
2 0.394(6)

####################################################################### 
# 
# 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_tx15431_auto
_database_code_depnum_ccdc_archive 'CCDC 2381938'
loop_
_audit_author_name
_audit_author_address
DClPytwo
;School of Chemistry and Chemical Engineering, Shandong University of Technology
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H38 N2'
_chemical_formula_sum            'C37 H38 N2'
_chemical_formula_weight         510.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHN
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.2805(13)
_cell_length_b                   35.882(9)
_cell_length_c                   6.2204(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2964.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3800
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      70.8900
_cell_measurement_theta_min      2.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            20322
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.410
_diffrn_reflns_theta_min         2.463
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00   8.00   0.50    3.00    --  -46.42  56.00 -86.00   50
  2  ω    -99.00 -74.00   0.50    3.00    --  -46.42 -56.00 131.00   50
  3  ω    -24.00  58.00   0.50    3.00    --   46.42 -56.00 131.00  164
  4  ω     31.00 119.00   0.50    3.00    --   46.42  56.00 -86.00  176
  5  ω   -174.00-115.00   0.50   12.00    -- -104.50 -56.00 131.00  118
  6  ω    -61.00 -36.00   0.50   12.00    -- -104.50  56.00 -86.00   50
  7  ω     94.00 176.00   0.50   12.00    --  108.85  56.00 -86.00  164
  8  ω     38.00  65.00   0.50   12.00    --  108.85 -56.00 131.00   54
  9  ω     -8.00  17.00   0.50    3.00    --  -46.42  19.00  60.00   50
 10  ω     20.00  93.00   0.50    3.00    --   46.42-125.00   0.00  146
 11  ω   -123.00 -90.00   0.50   12.00    -- -104.50 -30.00   0.00   66
 12  ω   -161.00-134.00   0.50   12.00    -- -104.50 -30.00   0.00   54
 13  ω    -67.00 -31.00   0.50   12.00    -- -104.50  61.00  30.00   72
 14  ω   -111.00 -43.00   0.50   12.00    -- -104.50 125.00  90.00  136
 15  ω    -67.00 -31.00   0.50   12.00    -- -104.50  61.00 -90.00   72
 16  ω    -80.00 -33.00   0.50   12.00    -- -104.50  77.00  30.00   94
 17  ω     72.00  99.00   0.50   12.00    --  108.85 -94.00 -60.00   54
 18  ω     44.00  71.00   0.50   12.00    --  108.85 -94.00 -60.00   54
 19  ω     36.00  85.00   0.50   12.00    --  108.85 -77.00 -60.00   98
 20  ω    128.00 166.00   0.50   12.00    --  108.85  45.00-150.00   76
 21  ω     37.00  63.00   0.50   12.00    --  108.85 -61.00 150.00   52
 22  ω     49.00 105.00   0.50   12.00    --  108.85 -94.00-150.00  112
 23  ω     44.00  72.00   0.50   12.00    --  108.85 -61.00  60.00   56
 24  ω     95.00 123.00   0.50   12.00    --  108.85  45.00-150.00   56
 25  ω     96.00 178.00   0.50   12.00    --  108.85  61.00-180.00  164
 26  ω     45.00  72.00   0.50   12.00    --  108.85 -61.00 -60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0708335000
_diffrn_orient_matrix_UB_12      -0.1565966000
_diffrn_orient_matrix_UB_13      -0.0204905000
_diffrn_orient_matrix_UB_21      0.0317138000
_diffrn_orient_matrix_UB_22      0.1813558000
_diffrn_orient_matrix_UB_23      -0.0267741000
_diffrn_orient_matrix_UB_31      0.0863424000
_diffrn_orient_matrix_UB_32      0.0618617000
_diffrn_orient_matrix_UB_33      0.0265984000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_full    0.836
_reflns_Friedel_fraction_max     0.752
_reflns_number_gt                4376
_reflns_number_total             5537
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(10)
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5537
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0983
_refine_ls_restrained_S_all      1.073
_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)+(0.0908P)²+4.3901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2330
_refine_ls_wR_factor_ref         0.2478
_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
 C33A-C30 = C32A-C30 = C32-C30 = C31A-C30 = C31-C30 = C33-C30
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C33A) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C13(H13), C16(H16), C18(H18), C20(H20), C21(H21), C23(H23),
 C25(H25), C27(H27)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F)
;
_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 0.2905(5) 0.2364(2) -0.5127(12) 0.0644(18) Uani 1 1 d . . . . .
N2 N 0.1816(5) 0.3453(2) -0.3145(14) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.3624(4) 0.28952(19) -0.0656(12) 0.0428(15) Uani 1 1 d . . . . .
C2 C 0.4263(5) 0.2551(2) -0.0156(13) 0.0493(17) Uani 1 1 d . . . . .
H2A H 0.388626 0.238749 0.084236 0.059 Uiso 1 1 calc R U . . .
H2B H 0.437705 0.240996 -0.150257 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5274(5) 0.2647(2) 0.0839(14) 0.0530(17) Uani 1 1 d . . . . .
C4 C 0.5133(5) 0.29028(18) 0.2752(12) 0.0459(15) Uani 1 1 d . . . . .
H4A H 0.579386 0.301199 0.313345 0.055 Uiso 1 1 calc R U . . .
H4B H 0.490502 0.275173 0.399190 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4382(4) 0.32198(18) 0.2406(12) 0.0420(15) Uani 1 1 d . . . . .
C6 C 0.3691(5) 0.31955(19) 0.0781(11) 0.0440(15) Uani 1 1 d . . . . .
H6 H 0.322653 0.339479 0.061493 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3008(4) 0.2895(2) -0.2427(12) 0.0466(16) Uani 1 1 d . . . . .
C8 C 0.2945(5) 0.2597(2) -0.3892(11) 0.0425(15) Uani 1 1 d . . . . .
C9 C 0.2340(5) 0.3206(2) -0.2809(13) 0.0525(18) Uani 1 1 d . . . . .
C10 C 0.5949(5) 0.2843(2) -0.0803(16) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.661248 0.288885 -0.016609 0.095 Uiso 1 1 calc R U . . .
H10B H 0.564298 0.308139 -0.121532 0.095 Uiso 1 1 calc R U . . .
H10C H 0.602292 0.268549 -0.207881 0.095 Uiso 1 1 calc R U . . .
C11 C 0.5793(6) 0.2283(2) 0.1551(14) 0.062(2) Uani 1 1 d . . . . .
H11A H 0.535674 0.214996 0.256311 0.093 Uiso 1 1 calc R U . . .
H11B H 0.643437 0.234215 0.225254 0.093 Uiso 1 1 calc R U . . .
H11C H 0.591806 0.212596 0.029077 0.093 Uiso 1 1 calc R U . . .
C12 C 0.4376(4) 0.35277(18) 0.3847(11) 0.0430(15) Uani 1 1 d . . . . .
H12 H 0.385640 0.370667 0.366053 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5042(4) 0.35903(18) 0.5464(11) 0.0417(15) Uani 1 1 d . . . . .
H13 H 0.561710 0.343296 0.549305 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4983(4) 0.38630(19) 0.7118(12) 0.0421(15) Uani 1 1 d . . . . .
C15 C 0.5872(4) 0.39611(18) 0.8392(12) 0.0414(15) Uani 1 1 d . . . . .
C16 C 0.6849(4) 0.38418(19) 0.7789(13) 0.0469(16) Uani 1 1 d . . . . .
H16 H 0.693019 0.370169 0.650474 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7699(5) 0.3925(2) 0.9034(14) 0.0501(17) Uani 1 1 d . . . . .
C18 C 0.7576(5) 0.4143(2) 1.0813(15) 0.0516(18) Uani 1 1 d . . . . .
H18 H 0.815438 0.420242 1.164293 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6634(4) 0.4284(2) 1.1486(13) 0.0480(17) Uani 1 1 d . . . . .
C20 C 0.6497(5) 0.4506(2) 1.3343(13) 0.0536(19) Uani 1 1 d . . . . .
H20 H 0.706475 0.456713 1.420022 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5574(5) 0.4634(2) 1.3932(13) 0.0518(18) Uani 1 1 d . . . . .
H21 H 0.551084 0.478814 1.516494 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4704(4) 0.45391(18) 1.2724(13) 0.0429(15) Uani 1 1 d . . . . .
C23 C 0.3732(5) 0.46506(18) 1.3375(12) 0.0443(16) Uani 1 1 d . . . . .
H23 H 0.366063 0.479893 1.463078 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2876(4) 0.45496(18) 1.2233(12) 0.0438(16) Uani 1 1 d . . . . .
C25 C 0.2996(4) 0.43459(18) 1.0355(13) 0.0468(17) Uani 1 1 d . . . . .
H25 H 0.241494 0.428025 0.954929 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3942(4) 0.42336(17) 0.9603(12) 0.0401(15) Uani 1 1 d . . . . .
C27 C 0.4070(4) 0.40033(18) 0.7775(12) 0.0439(16) Uani 1 1 d . . . . .
H27 H 0.349082 0.394220 0.695233 0.053 Uiso 1 1 calc R U . . .
C28 C 0.4801(4) 0.43258(17) 1.0864(13) 0.0410(15) Uani 1 1 d . . . . .
C29 C 0.5776(4) 0.41910(18) 1.0203(12) 0.0401(15) Uani 1 1 d . . . . .
C30 C 0.8759(5) 0.3788(2) 0.8362(13) 0.057(2) Uani 1 1 d D . . . .
C34 C 0.1797(5) 0.4637(2) 1.3006(14) 0.0545(19) Uani 1 1 d . . . . .
C35 C 0.1234(7) 0.4275(3) 1.335(3) 0.116(5) Uani 1 1 d . . . . .
H35A H 0.155344 0.413387 1.451137 0.174 Uiso 1 1 calc R U . . .
H35B H 0.125183 0.412758 1.202081 0.174 Uiso 1 1 calc R U . . .
H35C H 0.053363 0.432896 1.372913 0.174 Uiso 1 1 calc R U . . .
C36 C 0.1799(6) 0.4848(4) 1.512(2) 0.113(5) Uani 1 1 d . . . . .
H36A H 0.211319 0.509215 1.491260 0.169 Uiso 1 1 calc R U . . .
H36B H 0.218038 0.470622 1.619410 0.169 Uiso 1 1 calc R U . . .
H36C H 0.110483 0.488087 1.561888 0.169 Uiso 1 1 calc R U . . .
C37 C 0.1261(6) 0.4870(3) 1.1378(18) 0.087(3) Uani 1 1 d . . . . .
H37A H 0.119276 0.472918 1.003521 0.131 Uiso 1 1 calc R U . . .
H37B H 0.164780 0.509778 1.110952 0.131 Uiso 1 1 calc R U . . .
H37C H 0.059154 0.493555 1.192048 0.131 Uiso 1 1 calc R U . . .
C31 C 0.8734(10) 0.3514(6) 0.648(3) 0.096(7) Uani 0.68(2) 1 d D U P A 1
H31A H 0.836470 0.328919 0.690598 0.144 Uiso 0.68(2) 1 calc R U P A 1
H31B H 0.942347 0.344666 0.607890 0.144 Uiso 0.68(2) 1 calc R U P A 1
H31C H 0.839630 0.363062 0.525209 0.144 Uiso 0.68(2) 1 calc R U P A 1
C32 C 0.9212(10) 0.3563(4) 1.027(2) 0.079(6) Uani 0.68(2) 1 d D . P A 1
H32A H 0.930259 0.372929 1.151070 0.118 Uiso 0.68(2) 1 calc R U P A 1
H32B H 0.986482 0.345942 0.985101 0.118 Uiso 0.68(2) 1 calc R U P A 1
H32C H 0.875343 0.336037 1.066476 0.118 Uiso 0.68(2) 1 calc R U P A 1
C33 C 0.9427(11) 0.4123(4) 0.791(4) 0.090(7) Uani 0.68(2) 1 d D . P A 1
H33A H 0.920165 0.424624 0.658606 0.135 Uiso 0.68(2) 1 calc R U P A 1
H33B H 1.012610 0.404108 0.773623 0.135 Uiso 0.68(2) 1 calc R U P A 1
H33C H 0.938365 0.429919 0.911086 0.135 Uiso 0.68(2) 1 calc R U P A 1
C31A C 0.872(3) 0.3364(5) 0.869(10) 0.114(18) Uani 0.32(2) 1 d D . P A 2
H31D H 0.881178 0.330600 1.021603 0.172 Uiso 0.32(2) 1 calc R U P A 2
H31E H 0.926738 0.324670 0.785897 0.172 Uiso 0.32(2) 1 calc R U P A 2
H31F H 0.807395 0.326755 0.819409 0.172 Uiso 0.32(2) 1 calc R U P A 2
C32A C 0.9587(16) 0.4024(11) 0.934(8) 0.090(15) Uani 0.32(2) 1 d D . P A 2
H32D H 0.948003 0.428624 0.895676 0.135 Uiso 0.32(2) 1 calc R U P A 2
H32E H 1.024160 0.394172 0.879720 0.135 Uiso 0.32(2) 1 calc R U P A 2
H32F H 0.957276 0.399843 1.091208 0.135 Uiso 0.32(2) 1 calc R U P A 2
C33A C 0.887(2) 0.3837(12) 0.590(3) 0.086(11) Uani 0.32(2) 1 d D U P A 2
H33D H 0.824204 0.376974 0.518564 0.129 Uiso 0.32(2) 1 calc R U P A 2
H33E H 0.941650 0.367540 0.537381 0.129 Uiso 0.32(2) 1 calc R U P A 2
H33F H 0.903871 0.409747 0.557553 0.129 Uiso 0.32(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.135(9) . ?
N2 C9 1.146(10) . ?
C1 C2 1.530(10) . ?
C1 C6 1.403(10) . ?
C1 C7 1.373(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.519(9) . ?
C3 C4 1.515(11) . ?
C3 C10 1.530(12) . ?
C3 C11 1.541(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.528(9) . ?
C5 C6 1.368(9) . ?
C5 C12 1.423(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(11) . ?
C7 C9 1.444(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.358(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.422(9) . ?
C14 C15 1.465(9) . ?
C14 C27 1.374(9) . ?
C15 C16 1.417(8) . ?
C15 C29 1.402(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(10) . ?
C17 C18 1.364(11) . ?
C17 C30 1.549(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.413(9) . ?
C19 C20 1.415(11) . ?
C19 C29 1.431(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.359(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.420(9) . ?
C22 C23 1.411(8) . ?
C22 C28 1.393(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(9) . ?
C24 C25 1.387(10) . ?
C24 C34 1.543(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(8) . ?
C26 C27 1.416(10) . ?
C26 C28 1.423(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.442(8) . ?
C30 C31 1.528(11) . ?
C30 C32 1.557(11) . ?
C30 C33 1.523(11) . ?
C30 C31A 1.535(13) . ?
C30 C32A 1.518(13) . ?
C30 C33A 1.551(13) . ?
C34 C35 1.512(12) . ?
C34 C36 1.517(14) . ?
C34 C37 1.494(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 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
C6 C1 C2 117.1(6) . . ?
C7 C1 C2 119.6(6) . . ?
C7 C1 C6 123.3(6) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.9(6) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 C10 110.5(7) . . ?
C2 C3 C11 108.7(6) . . ?
C4 C3 C2 110.4(6) . . ?
C4 C3 C10 108.5(6) . . ?
C4 C3 C11 110.1(7) . . ?
C10 C3 C11 108.7(6) . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C3 C4 C5 114.9(6) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 C12 120.7(6) . . ?
C12 C5 C4 119.5(6) . . ?
C1 C6 H6 117.9 . . ?
C5 C6 C1 124.2(6) . . ?
C5 C6 H6 117.9 . . ?
C1 C7 C8 123.7(6) . . ?
C1 C7 C9 119.9(7) . . ?
C8 C7 C9 116.3(6) . . ?
N1 C8 C7 177.6(8) . . ?
N2 C9 C7 178.9(9) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12 116.9 . . ?
C13 C12 C5 126.3(6) . . ?
C13 C12 H12 116.9 . . ?
C12 C13 H13 116.1 . . ?
C12 C13 C14 127.9(6) . . ?
C14 C13 H13 116.1 . . ?
C13 C14 C15 120.8(5) . . ?
C27 C14 C13 121.1(6) . . ?
C27 C14 C15 117.5(6) . . ?
C16 C15 C14 121.5(7) . . ?
C29 C15 C14 120.2(5) . . ?
C29 C15 C16 118.3(6) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(7) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C30 121.0(7) . . ?
C18 C17 C16 118.3(6) . . ?
C18 C17 C30 120.6(6) . . ?
C17 C18 H18 118.3 . . ?
C17 C18 C19 123.4(7) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 C20 123.9(6) . . ?
C18 C19 C29 117.2(7) . . ?
C20 C19 C29 118.9(6) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(6) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(7) . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 121.7(7) . . ?
C28 C22 C21 119.7(6) . . ?
C28 C22 C23 118.6(6) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.9(7) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C34 123.2(7) . . ?
C25 C24 C23 118.3(6) . . ?
C25 C24 C34 118.4(6) . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(6) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 123.0(6) . . ?
C25 C26 C28 117.9(6) . . ?
C27 C26 C28 118.8(6) . . ?
C14 C27 C26 124.0(6) . . ?
C14 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
C22 C28 C26 120.7(6) . . ?
C22 C28 C29 120.3(6) . . ?
C26 C28 C29 119.0(6) . . ?
C15 C29 C19 120.8(5) . . ?
C15 C29 C28 120.5(6) . . ?
C19 C29 C28 118.6(6) . . ?
C17 C30 C32 108.0(7) . . ?
C17 C30 C33A 108.7(13) . . ?
C31 C30 C17 113.0(7) . . ?
C31 C30 C32 105.2(11) . . ?
C33 C30 C17 109.1(8) . . ?
C33 C30 C31 112.3(12) . . ?
C33 C30 C32 109.0(10) . . ?
C31A C30 C17 104.6(16) . . ?
C31A C30 C33A 104(3) . . ?
C32A C30 C17 111.8(12) . . ?
C32A C30 C31A 122(3) . . ?
C32A C30 C33A 105(2) . . ?
C35 C34 C24 109.2(6) . . ?
C35 C34 C36 107.9(10) . . ?
C36 C34 C24 111.7(6) . . ?
C37 C34 C24 110.1(7) . . ?
C37 C34 C35 109.9(9) . . ?
C37 C34 C36 108.0(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C31A H31D 109.5 . . ?
C30 C31A H31E 109.5 . . ?
C30 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30 C32A H32D 109.5 . . ?
C30 C32A H32E 109.5 . . ?
C30 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C30 C33A H33D 109.5 . . ?
C30 C33A H33E 109.5 . . ?
C30 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 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
C1 C2 C3 C4 51.8(9) . . . . ?
C1 C2 C3 C10 -68.3(8) . . . . ?
C1 C2 C3 C11 172.6(7) . . . . ?
C2 C1 C6 C5 9.3(10) . . . . ?
C2 C1 C7 C8 -2.1(10) . . . . ?
C2 C1 C7 C9 174.7(6) . . . . ?
C2 C3 C4 C5 -43.9(8) . . . . ?
C3 C4 C5 C6 19.2(9) . . . . ?
C3 C4 C5 C12 -164.0(6) . . . . ?
C4 C5 C6 C1 -0.9(10) . . . . ?
C4 C5 C12 C13 5.9(10) . . . . ?
C5 C12 C13 C14 -170.3(6) . . . . ?
C6 C1 C2 C3 -35.5(9) . . . . ?
C6 C1 C7 C8 179.2(6) . . . . ?
C6 C1 C7 C9 -3.9(10) . . . . ?
C6 C5 C12 C13 -177.3(7) . . . . ?
C7 C1 C2 C3 145.8(7) . . . . ?
C7 C1 C6 C5 -172.0(7) . . . . ?
C10 C3 C4 C5 77.3(7) . . . . ?
C11 C3 C4 C5 -163.9(6) . . . . ?
C12 C5 C6 C1 -177.6(6) . . . . ?
C12 C13 C14 C15 -163.7(7) . . . . ?
C12 C13 C14 C27 25.5(11) . . . . ?
C13 C14 C15 C16 11.5(10) . . . . ?
C13 C14 C15 C29 -171.2(6) . . . . ?
C13 C14 C27 C26 170.6(6) . . . . ?
C14 C15 C16 C17 -178.0(7) . . . . ?
C14 C15 C29 C19 178.8(6) . . . . ?
C14 C15 C29 C28 1.5(9) . . . . ?
C15 C14 C27 C26 -0.4(10) . . . . ?
C15 C16 C17 C18 -3.3(11) . . . . ?
C15 C16 C17 C30 179.2(7) . . . . ?
C16 C15 C29 C19 -3.8(10) . . . . ?
C16 C15 C29 C28 178.9(6) . . . . ?
C16 C17 C18 C19 1.1(12) . . . . ?
C16 C17 C30 C31 -8.8(14) . . . . ?
C16 C17 C30 C32 -124.8(10) . . . . ?
C16 C17 C30 C33 116.9(12) . . . . ?
C16 C17 C30 C31A -69(2) . . . . ?
C16 C17 C30 C32A 157(2) . . . . ?
C16 C17 C30 C33A 41.6(19) . . . . ?
C17 C18 C19 C20 179.2(8) . . . . ?
C17 C18 C19 C29 -0.3(12) . . . . ?
C18 C17 C30 C31 173.8(12) . . . . ?
C18 C17 C30 C32 57.8(11) . . . . ?
C18 C17 C30 C33 -60.5(13) . . . . ?
C18 C17 C30 C31A 113(2) . . . . ?
C18 C17 C30 C32A -20(3) . . . . ?
C18 C17 C30 C33A -135.8(18) . . . . ?
C18 C19 C20 C21 -179.7(8) . . . . ?
C18 C19 C29 C15 1.7(10) . . . . ?
C18 C19 C29 C28 179.1(7) . . . . ?
C19 C20 C21 C22 1.8(12) . . . . ?
C20 C19 C29 C15 -177.8(7) . . . . ?
C20 C19 C29 C28 -0.5(10) . . . . ?
C20 C21 C22 C23 176.2(7) . . . . ?
C20 C21 C22 C28 -2.7(11) . . . . ?
C21 C22 C23 C24 -178.1(7) . . . . ?
C21 C22 C28 C26 -178.8(7) . . . . ?
C21 C22 C28 C29 2.1(10) . . . . ?
C22 C23 C24 C25 -2.6(10) . . . . ?
C22 C23 C24 C34 174.4(7) . . . . ?
C22 C28 C29 C15 176.9(6) . . . . ?
C22 C28 C29 C19 -0.5(9) . . . . ?
C23 C22 C28 C26 2.3(10) . . . . ?
C23 C22 C28 C29 -176.9(6) . . . . ?
C23 C24 C25 C26 1.3(10) . . . . ?
C23 C24 C34 C35 -118.5(10) . . . . ?
C23 C24 C34 C36 0.8(11) . . . . ?
C23 C24 C34 C37 120.8(9) . . . . ?
C24 C25 C26 C27 175.3(7) . . . . ?
C24 C25 C26 C28 1.7(10) . . . . ?
C25 C24 C34 C35 58.5(11) . . . . ?
C25 C24 C34 C36 177.8(9) . . . . ?
C25 C24 C34 C37 -62.2(10) . . . . ?
C25 C26 C27 C14 -174.0(6) . . . . ?
C25 C26 C28 C22 -3.5(9) . . . . ?
C25 C26 C28 C29 175.7(6) . . . . ?
C26 C28 C29 C15 -2.3(9) . . . . ?
C26 C28 C29 C19 -179.7(6) . . . . ?
C27 C14 C15 C16 -177.4(7) . . . . ?
C27 C14 C15 C29 -0.1(9) . . . . ?
C27 C26 C28 C22 -177.4(6) . . . . ?
C27 C26 C28 C29 1.8(9) . . . . ?
C28 C22 C23 C24 0.9(10) . . . . ?
C28 C26 C27 C14 -0.5(10) . . . . ?
C29 C15 C16 C17 4.7(11) . . . . ?
C29 C19 C20 C21 -0.2(12) . . . . ?
C30 C17 C18 C19 178.6(7) . . . . ?
C34 C24 C25 C26 -175.9(6) . . . . ?

_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 2.194
_oxdiff_exptl_absorpt_empirical_full_min 0.428
