# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_1206-2_d
_database_code_depnum_ccdc_archive 'CCDC 2348533'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-30
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C48 H35 N'
_chemical_formula_sum            'C49 H37 Cl2 N'
_chemical_formula_weight         710.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.3564(2)
_cell_length_b                   11.9727(3)
_cell_length_c                   19.0309(5)
_cell_angle_alpha                101.659(2)
_cell_angle_beta                 99.106(2)
_cell_angle_gamma                103.552(2)
_cell_volume                     1770.04(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14359
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.9520
_cell_measurement_theta_min      2.4000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23444
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.535
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -36.00   0.50    0.25    -- -104.00  57.00-180.00   52
  2  ω    -62.00 -32.00   0.50    0.25    -- -104.00  57.00-150.00   60
  3  ω    -62.00 -36.00   0.50    0.25    -- -104.00  57.00   0.00   52
  4  ω    -64.00 -39.00   0.50    0.25    -- -104.00  57.00-120.00   50
  5  ω    -82.00 -57.00   0.50    0.25    -- -104.00  69.00  82.00   50
  6  ω    -64.00 -33.00   0.50    0.25    -- -104.00  57.00 150.00   62
  7  ω    -66.00   0.00   0.50    0.13    --  -48.13  69.00  82.00  132
  8  ω    -25.00  26.00   0.50    0.13    --  -48.13  19.00  90.00  102
  9  ω    -21.00  21.00   0.50    0.13    --  -48.13  19.00  30.00   84
 10  ω    -21.00   5.00   0.50    0.13    --  -48.13  19.00-120.00   52
 11  ω   -108.00 -83.00   0.50    0.25    -- -104.00 111.00 -23.69   50
 12  ω   -109.00 -58.00   0.50    0.25    -- -104.00 125.00  60.00  102
 13  ω    -99.00 -74.00   0.50    0.25    -- -104.00 125.00  90.00   50
 14  ω    -62.00 -36.00   0.50    0.25    -- -104.00 125.00  90.00   52
 15  ω    -75.00 -14.00   0.50    0.13    --  -48.13 125.00  90.00  122
 16  ω   -160.00 -98.00   0.50    0.25    -- -104.00 -19.00 -90.00  124
 17  ω   -130.00 -85.00   0.50    0.25    -- -104.00 -69.00 -49.00   90
 18  ω   -175.00 -99.00   0.50    0.25    -- -104.00 -38.00   0.00  152
 19  ω   -171.00 -90.00   0.50    0.25    -- -104.00 -57.00  30.00  162
 20  ω   -105.00 -32.00   0.50    0.13    --  -48.13 -69.00 -49.00  146
 21  ω     33.00  68.00   0.50    0.25    --  104.75 -57.00-120.00   70
 22  ω     43.00  86.00   0.50    0.25    --  104.75 -69.00 -49.00   86
 23  ω    -19.00   7.00   0.50    0.13    --   48.13 -69.00 -49.00   52
 24  ω     17.00  43.00   0.50    0.13    --   48.13 -69.00 -49.00   52
 25  ω     92.00 141.00   0.50    0.25    --  104.75 125.00-180.00   98
 26  ω     33.00  66.00   0.50    0.25    --  104.75 -57.00-150.00   66
 27  ω     47.00  96.00   0.50    0.25    --  104.75 -99.00-180.00   98
 28  ω     46.00  72.00   0.50    0.25    --  104.75-125.00-180.00   52
 29  ω     64.00  93.00   0.50    0.13    --   48.13-125.00-150.00   58
 30  ω     76.00 111.00   0.50    0.25    --  104.75-125.00-180.00   70
 31  ω     53.00 104.00   0.50    0.25    --  104.75 -99.00-150.00  102
 32  ω     53.00  93.00   0.50    0.25    --  104.75 -99.00 -90.00   80
 33  ω     44.00 110.00   0.50    0.25    --  104.75-125.00 -60.00  132
 34  ω     39.00 118.00   0.50    0.25    --  104.75-134.00  93.24  158
 35  ω     59.00 102.00   0.50    0.25    --  104.75-125.00  60.00   86
 36  ω     46.00 105.00   0.50    0.25    --  104.75 -99.00 -30.00  118
 37  ω    134.00 177.00   0.50    0.25    --  104.75  19.00-120.00   86
 38  ω     94.00 129.00   0.50    0.25    --  104.75  19.00-120.00   70
 39  ω     98.00 177.00   0.50    0.25    --  104.75  57.00   0.00  158
 40  ω     86.00 172.00   0.50    0.25    --  104.75  69.00  82.00  172
 41  ω     31.00 112.00   0.50    0.13    --   48.13  69.00  82.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0295754000
_diffrn_orient_matrix_UB_12      -0.0588054000
_diffrn_orient_matrix_UB_13      0.0634872000
_diffrn_orient_matrix_UB_21      -0.1221907000
_diffrn_orient_matrix_UB_22      0.0740032000
_diffrn_orient_matrix_UB_23      0.0192732000
_diffrn_orient_matrix_UB_31      -0.1480402000
_diffrn_orient_matrix_UB_32      -0.0987099000
_diffrn_orient_matrix_UB_33      -0.0525751000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6059
_reflns_number_total             7142
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.038
_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)+(0.0868P)²+2.0670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1769
_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.a Ternary CH refined with riding coordinates:
 C22(H22), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17), C25(H25),
 C27(H27), C35(H35), C37(H37), C39(H39), C47(H47), C48(H48), C49(H49)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.06145(12) 0.23940(8) 0.01842(7) 0.0743(3) Uani 1 1 d . . . . .
Cl2 Cl 0.05297(14) 0.20675(10) -0.12019(5) 0.0721(3) Uani 1 1 d . . . . .
C45 C 0.0890(4) 0.2920(3) -0.02891(18) 0.0492(7) Uani 1 1 d . . . . .
H45A H 0.201185 0.293169 -0.002075 0.059 Uiso 1 1 calc R U . . .
H45B H 0.090977 0.374747 -0.029786 0.059 Uiso 1 1 calc R U . . .
N1 N 0.6725(3) 0.82002(17) 0.24491(11) 0.0268(4) Uani 1 1 d . . . . .
C1 C 1.0648(3) 0.8106(2) 0.36115(13) 0.0272(5) Uani 1 1 d . . . . .
C2 C 1.1022(3) 0.9243(2) 0.40861(13) 0.0307(5) Uani 1 1 d . . . . .
H2 H 1.202125 0.952302 0.446110 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9940(3) 0.9971(2) 0.40135(14) 0.0324(5) Uani 1 1 d . . . . .
H3 H 1.020118 1.072655 0.434828 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8469(3) 0.9594(2) 0.34499(14) 0.0294(5) Uani 1 1 d . . . . .
C5 C 0.8225(3) 0.8483(2) 0.29572(12) 0.0264(5) Uani 1 1 d . . . . .
C6 C 0.9222(3) 0.7738(2) 0.30487(12) 0.0261(5) Uani 1 1 d . . . . .
C7 C 0.8856(3) 0.6479(2) 0.27112(12) 0.0248(5) Uani 1 1 d . . . . .
C8 C 0.6876(3) 0.9938(2) 0.32580(14) 0.0313(5) Uani 1 1 d . . . . .
C9 C 0.5957(4) 1.0679(2) 0.35587(15) 0.0359(6) Uani 1 1 d . . . . .
H9 H 0.648802 1.135004 0.395954 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4228(4) 1.0403(2) 0.32516(16) 0.0369(6) Uani 1 1 d . . . . .
H10 H 0.363734 1.094931 0.343053 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3299(3) 0.9381(2) 0.26996(15) 0.0338(5) Uani 1 1 d . . . . .
H11 H 0.211444 0.922262 0.253943 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4165(3) 0.8600(2) 0.23910(13) 0.0295(5) Uani 1 1 d . . . . .
C13 C 0.5904(3) 0.9029(2) 0.26561(13) 0.0296(5) Uani 1 1 d . . . . .
C14 C 0.5521(3) 0.7140(2) 0.21060(12) 0.0261(5) Uani 1 1 d . . . . .
C15 C 0.3896(3) 0.7324(2) 0.20109(12) 0.0274(5) Uani 1 1 d . . . . .
C16 C 0.2543(3) 0.6294(2) 0.17100(12) 0.0293(5) Uani 1 1 d . . . . .
H16 H 0.142477 0.636241 0.160837 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2824(3) 0.5165(2) 0.15579(12) 0.0285(5) Uani 1 1 d . . . . .
H17 H 0.189308 0.448384 0.134882 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4459(3) 0.5026(2) 0.17096(12) 0.0260(5) Uani 1 1 d . . . . .
C19 C 0.5810(3) 0.6036(2) 0.19857(12) 0.0254(5) Uani 1 1 d . . . . .
C20 C 0.7338(3) 0.5727(2) 0.22446(12) 0.0247(5) Uani 1 1 d . . . . .
C21 C 0.7007(3) 0.4513(2) 0.21040(11) 0.0250(5) Uani 1 1 d . . . . .
C22 C 0.5118(3) 0.3937(2) 0.17463(12) 0.0251(5) Uani 1 1 d . . . . .
H22 H 0.460286 0.357526 0.211602 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4658(3) 0.2954(2) 0.10363(12) 0.0254(5) Uani 1 1 d . . . . .
C24 C 0.3495(3) 0.1873(2) 0.09927(13) 0.0283(5) Uani 1 1 d . . . . .
C25 C 0.3068(3) 0.0966(2) 0.03478(14) 0.0327(5) Uani 1 1 d . . . . .
H25 H 0.227337 0.023872 0.032060 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3772(3) 0.1099(2) -0.02547(13) 0.0327(5) Uani 1 1 d . . . . .
C27 C 0.4905(3) 0.2178(2) -0.02065(13) 0.0319(5) Uani 1 1 d . . . . .
H27 H 0.539125 0.228601 -0.061506 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5353(3) 0.3112(2) 0.04266(13) 0.0287(5) Uani 1 1 d . . . . .
C29 C 0.6582(3) 0.4261(2) 0.04238(14) 0.0354(6) Uani 1 1 d . . . . .
H29A H 0.613529 0.492816 0.059986 0.053 Uiso 1 1 calc R U . . .
H29B H 0.673957 0.424361 -0.007742 0.053 Uiso 1 1 calc R U . . .
H29C H 0.766707 0.435601 0.074695 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2648(4) 0.1643(2) 0.16163(15) 0.0408(6) Uani 1 1 d . . . . .
H30A H 0.349728 0.165631 0.203915 0.061 Uiso 1 1 calc R U . . .
H30B H 0.181397 0.086486 0.145725 0.061 Uiso 1 1 calc R U . . .
H30C H 0.208439 0.225944 0.175609 0.061 Uiso 1 1 calc R U . . .
C31 C 0.3296(4) 0.0102(3) -0.09417(15) 0.0427(7) Uani 1 1 d . . . . .
H31A H 0.322074 -0.065359 -0.080616 0.064 Uiso 1 1 calc R U . . .
H31B H 0.415620 0.023143 -0.123453 0.064 Uiso 1 1 calc R U . . .
H31C H 0.220336 0.007845 -0.123051 0.064 Uiso 1 1 calc R U . . .
C32 C 1.1466(3) 0.7079(2) 0.35799(12) 0.0257(5) Uani 1 1 d . . . . .
H32 H 1.240603 0.726319 0.331825 0.031 Uiso 1 1 calc R U . . .
C33 C 1.2244(3) 0.68710(19) 0.43024(12) 0.0246(5) Uani 1 1 d . . . . .
C34 C 1.1258(3) 0.66131(19) 0.48147(12) 0.0245(5) Uani 1 1 d . . . . .
C35 C 1.1987(3) 0.6345(2) 0.54498(12) 0.0257(5) Uani 1 1 d . . . . .
H35 H 1.131749 0.616562 0.579335 0.031 Uiso 1 1 calc R U . . .
C36 C 1.3661(3) 0.6332(2) 0.55922(12) 0.0260(5) Uani 1 1 d . . . . .
C37 C 1.4628(3) 0.6618(2) 0.50926(13) 0.0277(5) Uani 1 1 d . . . . .
H37 H 1.578116 0.662321 0.518752 0.033 Uiso 1 1 calc R U . . .
C38 C 1.3953(3) 0.6900(2) 0.44532(13) 0.0277(5) Uani 1 1 d . . . . .
C39 C 0.9190(3) 0.2287(2) 0.25915(13) 0.0308(5) Uani 1 1 d . . . . .
H39 H 0.897680 0.145075 0.250459 0.037 Uiso 1 1 calc R U . . .
C40 C 1.5095(3) 0.7203(3) 0.39332(15) 0.0386(6) Uani 1 1 d . . . . .
H40A H 1.467053 0.661714 0.345817 0.058 Uiso 1 1 calc R U . . .
H40B H 1.624008 0.719217 0.414166 0.058 Uiso 1 1 calc R U . . .
H40C H 1.511234 0.799425 0.386401 0.058 Uiso 1 1 calc R U . . .
C41 C 0.9437(3) 0.6631(2) 0.47006(13) 0.0285(5) Uani 1 1 d . . . . .
H41A H 0.937393 0.744871 0.474302 0.043 Uiso 1 1 calc R U . . .
H41B H 0.892430 0.631527 0.507405 0.043 Uiso 1 1 calc R U . . .
H41C H 0.882841 0.614180 0.421081 0.043 Uiso 1 1 calc R U . . .
C42 C 1.4427(3) 0.6045(2) 0.62833(13) 0.0332(5) Uani 1 1 d . . . . .
H42A H 1.531538 0.566416 0.618748 0.050 Uiso 1 1 calc R U . . .
H42B H 1.355254 0.550632 0.643792 0.050 Uiso 1 1 calc R U . . .
H42C H 1.491045 0.677832 0.667339 0.050 Uiso 1 1 calc R U . . .
C43 C 1.0073(3) 0.6035(2) 0.30389(12) 0.0246(5) Uani 1 1 d . . . . .
C44 C 0.9842(3) 0.4776(2) 0.28701(12) 0.0248(5) Uani 1 1 d . . . . .
C46 C 0.8261(3) 0.4003(2) 0.23987(12) 0.0250(5) Uani 1 1 d . . . . .
C47 C 1.1036(3) 0.4244(2) 0.31710(13) 0.0277(5) Uani 1 1 d . . . . .
H47 H 1.208166 0.473605 0.347182 0.033 Uiso 1 1 calc R U . . .
C48 C 1.0723(3) 0.3033(2) 0.30399(13) 0.0303(5) Uani 1 1 d . . . . .
H48 H 1.154480 0.269887 0.325286 0.036 Uiso 1 1 calc R U . . .
C49 C 0.8002(3) 0.2762(2) 0.22795(13) 0.0283(5) Uani 1 1 d . . . . .
H49 H 0.697666 0.224498 0.197498 0.034 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
Cl1 C45 1.733(4) . ?
Cl2 C45 1.768(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
N1 C5 1.381(3) . ?
N1 C13 1.363(3) . ?
N1 C14 1.381(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.386(3) . ?
C1 C32 1.536(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(4) . ?
C4 C5 1.414(3) . ?
C4 C8 1.496(4) . ?
C5 C6 1.373(3) . ?
C6 C7 1.452(3) . ?
C7 C20 1.411(3) . ?
C7 C43 1.376(3) . ?
C8 C9 1.399(4) . ?
C8 C13 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(4) . ?
C12 C13 1.394(4) . ?
C12 C15 1.499(3) . ?
C14 C15 1.416(3) . ?
C14 C19 1.380(3) . ?
C15 C16 1.409(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(3) . ?
C18 C19 1.389(3) . ?
C18 C22 1.539(3) . ?
C19 C20 1.452(3) . ?
C20 C21 1.375(3) . ?
C21 C22 1.546(3) . ?
C21 C46 1.428(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.530(3) . ?
C23 C24 1.403(3) . ?
C23 C28 1.403(3) . ?
C24 C25 1.397(3) . ?
C24 C30 1.514(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 C27 1.387(4) . ?
C26 C31 1.509(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(3) . ?
C28 C29 1.514(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.519(3) . ?
C32 C43 1.548(3) . ?
C33 C34 1.408(3) . ?
C33 C38 1.402(3) . ?
C34 C35 1.397(3) . ?
C34 C41 1.509(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C36 C37 1.386(3) . ?
C36 C42 1.509(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(3) . ?
C38 C40 1.518(3) . ?
C39 H39 0.9500 . ?
C39 C48 1.406(4) . ?
C39 C49 1.369(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.435(3) . ?
C44 C46 1.457(3) . ?
C44 C47 1.412(3) . ?
C46 C49 1.415(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(3) . ?
C48 H48 0.9500 . ?
C49 H49 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
Cl1 C45 Cl2 113.59(18) . . ?
Cl1 C45 H45A 108.8 . . ?
Cl1 C45 H45B 108.8 . . ?
Cl2 C45 H45A 108.8 . . ?
Cl2 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C5 N1 C14 132.7(2) . . ?
C13 N1 C5 107.8(2) . . ?
C13 N1 C14 107.7(2) . . ?
C2 C1 C32 133.8(2) . . ?
C6 C1 C2 118.4(2) . . ?
C6 C1 C32 107.7(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 115.6(2) . . ?
C3 C4 C8 138.4(2) . . ?
C5 C4 C8 105.3(2) . . ?
N1 C5 C4 109.9(2) . . ?
C6 C5 N1 125.7(2) . . ?
C6 C5 C4 123.7(2) . . ?
C1 C6 C7 110.6(2) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 C7 128.4(2) . . ?
C20 C7 C6 127.4(2) . . ?
C43 C7 C6 109.4(2) . . ?
C43 C7 C20 121.7(2) . . ?
C9 C8 C4 140.9(2) . . ?
C13 C8 C4 104.4(2) . . ?
C13 C8 C9 112.9(2) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.1(2) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 117.4 . . ?
C9 C10 C11 125.2(2) . . ?
C11 C10 H10 117.4 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 C15 141.3(2) . . ?
C13 C12 C11 112.2(2) . . ?
C13 C12 C15 104.3(2) . . ?
N1 C13 C8 112.2(2) . . ?
N1 C13 C12 112.3(2) . . ?
C12 C13 C8 131.6(2) . . ?
N1 C14 C15 109.9(2) . . ?
C19 C14 N1 125.3(2) . . ?
C19 C14 C15 124.0(2) . . ?
C14 C15 C12 105.3(2) . . ?
C16 C15 C12 138.3(2) . . ?
C16 C15 C14 115.5(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C22 132.7(2) . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 C22 108.1(2) . . ?
C14 C19 C18 119.7(2) . . ?
C14 C19 C20 128.4(2) . . ?
C18 C19 C20 110.7(2) . . ?
C7 C20 C19 128.0(2) . . ?
C21 C20 C7 121.2(2) . . ?
C21 C20 C19 109.4(2) . . ?
C20 C21 C22 109.4(2) . . ?
C20 C21 C46 119.5(2) . . ?
C46 C21 C22 130.2(2) . . ?
C18 C22 C21 102.23(18) . . ?
C18 C22 H22 106.4 . . ?
C21 C22 H22 106.4 . . ?
C23 C22 C18 116.37(18) . . ?
C23 C22 C21 118.05(19) . . ?
C23 C22 H22 106.4 . . ?
C24 C23 C22 119.0(2) . . ?
C24 C23 C28 119.3(2) . . ?
C28 C23 C22 121.7(2) . . ?
C23 C24 C30 122.7(2) . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 C30 117.8(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(2) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C31 120.7(2) . . ?
C27 C26 C25 118.0(2) . . ?
C27 C26 C31 121.4(2) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 121.9(2) . . ?
C28 C27 H27 119.0 . . ?
C23 C28 C29 122.5(2) . . ?
C27 C28 C23 119.4(2) . . ?
C27 C28 C29 118.1(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C32 H32 106.2 . . ?
C1 C32 C43 102.08(18) . . ?
C33 C32 C1 117.89(19) . . ?
C33 C32 H32 106.2 . . ?
C33 C32 C43 117.43(19) . . ?
C43 C32 H32 106.2 . . ?
C34 C33 C32 120.8(2) . . ?
C38 C33 C32 119.8(2) . . ?
C38 C33 C34 119.4(2) . . ?
C33 C34 C41 121.8(2) . . ?
C35 C34 C33 119.2(2) . . ?
C35 C34 C41 119.0(2) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(2) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C42 121.0(2) . . ?
C37 C36 C35 118.4(2) . . ?
C37 C36 C42 120.6(2) . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.7(2) . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C40 122.0(2) . . ?
C37 C38 C33 119.4(2) . . ?
C37 C38 C40 118.5(2) . . ?
C48 C39 H39 119.9 . . ?
C49 C39 H39 119.9 . . ?
C49 C39 C48 120.3(2) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 C43 C32 108.64(19) . . ?
C7 C43 C44 119.3(2) . . ?
C44 C43 C32 132.0(2) . . ?
C43 C44 C46 118.6(2) . . ?
C47 C44 C43 123.1(2) . . ?
C47 C44 C46 118.1(2) . . ?
C21 C46 C44 119.5(2) . . ?
C49 C46 C21 122.5(2) . . ?
C49 C46 C44 118.0(2) . . ?
C44 C47 H47 119.2 . . ?
C48 C47 C44 121.7(2) . . ?
C48 C47 H47 119.2 . . ?
C39 C48 H48 119.9 . . ?
C47 C48 C39 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
C39 C49 C46 121.8(2) . . ?
C39 C49 H49 119.1 . . ?
C46 C49 H49 119.1 . . ?

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 C5 C6 C1 -175.9(2) . . . . ?
N1 C5 C6 C7 -8.2(4) . . . . ?
N1 C14 C15 C12 -5.0(2) . . . . ?
N1 C14 C15 C16 -175.93(19) . . . . ?
N1 C14 C19 C18 172.7(2) . . . . ?
N1 C14 C19 C20 6.5(4) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C1 C6 C7 C20 164.5(2) . . . . ?
C1 C6 C7 C43 -1.9(3) . . . . ?
C1 C32 C33 C34 59.9(3) . . . . ?
C1 C32 C33 C38 -122.0(2) . . . . ?
C1 C32 C43 C7 11.1(2) . . . . ?
C1 C32 C43 C44 -165.7(2) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C1 C6 C7 -168.8(2) . . . . ?
C2 C1 C32 C33 35.2(4) . . . . ?
C2 C1 C32 C43 165.4(3) . . . . ?
C2 C3 C4 C5 -2.9(3) . . . . ?
C2 C3 C4 C8 165.5(3) . . . . ?
C3 C4 C5 N1 178.1(2) . . . . ?
C3 C4 C5 C6 6.9(3) . . . . ?
C3 C4 C8 C9 -10.0(6) . . . . ?
C3 C4 C8 C13 -171.8(3) . . . . ?
C4 C5 C6 C1 -6.1(4) . . . . ?
C4 C5 C6 C7 161.6(2) . . . . ?
C4 C8 C9 C10 -158.4(3) . . . . ?
C4 C8 C13 N1 -1.7(3) . . . . ?
C4 C8 C13 C12 153.9(2) . . . . ?
C5 N1 C13 C8 5.5(3) . . . . ?
C5 N1 C13 C12 -155.0(2) . . . . ?
C5 N1 C14 C15 144.2(2) . . . . ?
C5 N1 C14 C19 -25.5(4) . . . . ?
C5 C4 C8 C9 159.1(3) . . . . ?
C5 C4 C8 C13 -2.7(2) . . . . ?
C5 C6 C7 C20 -4.1(4) . . . . ?
C5 C6 C7 C43 -170.5(2) . . . . ?
C6 C1 C2 C3 2.8(4) . . . . ?
C6 C1 C32 C33 -142.3(2) . . . . ?
C6 C1 C32 C43 -12.0(2) . . . . ?
C6 C7 C20 C19 1.0(4) . . . . ?
C6 C7 C20 C21 -164.2(2) . . . . ?
C6 C7 C43 C32 -6.3(3) . . . . ?
C6 C7 C43 C44 171.0(2) . . . . ?
C7 C20 C21 C22 165.9(2) . . . . ?
C7 C20 C21 C46 -3.9(3) . . . . ?
C7 C43 C44 C46 -4.6(3) . . . . ?
C7 C43 C44 C47 179.0(2) . . . . ?
C8 C4 C5 N1 6.1(3) . . . . ?
C8 C4 C5 C6 -165.1(2) . . . . ?
C8 C9 C10 C11 5.5(4) . . . . ?
C9 C8 C13 N1 -169.3(2) . . . . ?
C9 C8 C13 C12 -13.7(4) . . . . ?
C9 C10 C11 C12 -4.2(4) . . . . ?
C10 C11 C12 C13 -4.6(3) . . . . ?
C10 C11 C12 C15 154.6(3) . . . . ?
C11 C12 C13 N1 170.4(2) . . . . ?
C11 C12 C13 C8 14.8(4) . . . . ?
C11 C12 C15 C14 -159.3(3) . . . . ?
C11 C12 C15 C16 8.4(5) . . . . ?
C12 C15 C16 C17 -163.5(3) . . . . ?
C13 N1 C5 C4 -7.2(3) . . . . ?
C13 N1 C5 C6 163.8(2) . . . . ?
C13 N1 C14 C15 7.2(2) . . . . ?
C13 N1 C14 C19 -162.5(2) . . . . ?
C13 C8 C9 C10 2.5(3) . . . . ?
C13 C12 C15 C14 0.9(2) . . . . ?
C13 C12 C15 C16 168.6(3) . . . . ?
C14 N1 C5 C4 -144.2(2) . . . . ?
C14 N1 C5 C6 26.8(4) . . . . ?
C14 N1 C13 C8 153.8(2) . . . . ?
C14 N1 C13 C12 -6.8(3) . . . . ?
C14 C15 C16 C17 3.3(3) . . . . ?
C14 C19 C20 C7 3.6(4) . . . . ?
C14 C19 C20 C21 170.2(2) . . . . ?
C15 C12 C13 N1 3.6(3) . . . . ?
C15 C12 C13 C8 -152.0(3) . . . . ?
C15 C14 C19 C18 4.4(3) . . . . ?
C15 C14 C19 C20 -161.8(2) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C19 -2.7(3) . . . . ?
C16 C17 C18 C22 166.3(2) . . . . ?
C17 C18 C19 C14 0.2(3) . . . . ?
C17 C18 C19 C20 168.65(19) . . . . ?
C17 C18 C22 C21 -168.2(2) . . . . ?
C17 C18 C22 C23 61.7(3) . . . . ?
C18 C19 C20 C7 -163.6(2) . . . . ?
C18 C19 C20 C21 3.0(3) . . . . ?
C18 C22 C23 C24 -109.5(2) . . . . ?
C18 C22 C23 C28 69.7(3) . . . . ?
C19 C14 C15 C12 164.9(2) . . . . ?
C19 C14 C15 C16 -6.0(3) . . . . ?
C19 C18 C22 C21 1.7(2) . . . . ?
C19 C18 C22 C23 -128.5(2) . . . . ?
C19 C20 C21 C22 -1.8(2) . . . . ?
C19 C20 C21 C46 -171.55(19) . . . . ?
C20 C7 C43 C32 -173.6(2) . . . . ?
C20 C7 C43 C44 3.7(3) . . . . ?
C20 C21 C22 C18 0.1(2) . . . . ?
C20 C21 C22 C23 129.2(2) . . . . ?
C20 C21 C46 C44 2.7(3) . . . . ?
C20 C21 C46 C49 179.6(2) . . . . ?
C21 C22 C23 C24 128.3(2) . . . . ?
C21 C22 C23 C28 -52.5(3) . . . . ?
C21 C46 C49 C39 -177.2(2) . . . . ?
C22 C18 C19 C14 -171.31(19) . . . . ?
C22 C18 C19 C20 -2.9(2) . . . . ?
C22 C21 C46 C44 -164.6(2) . . . . ?
C22 C21 C46 C49 12.4(4) . . . . ?
C22 C23 C24 C25 -179.8(2) . . . . ?
C22 C23 C24 C30 1.1(4) . . . . ?
C22 C23 C28 C27 179.2(2) . . . . ?
C22 C23 C28 C29 -0.7(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C23 C28 C27 -1.6(3) . . . . ?
C24 C23 C28 C29 178.5(2) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C24 C25 C26 C31 179.5(2) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C23 0.9(4) . . . . ?
C26 C27 C28 C29 -179.2(2) . . . . ?
C28 C23 C24 C25 1.0(4) . . . . ?
C28 C23 C24 C30 -178.1(2) . . . . ?
C30 C24 C25 C26 179.6(2) . . . . ?
C31 C26 C27 C28 179.8(2) . . . . ?
C32 C1 C2 C3 -174.5(2) . . . . ?
C32 C1 C6 C5 178.9(2) . . . . ?
C32 C1 C6 C7 9.2(3) . . . . ?
C32 C33 C34 C35 175.5(2) . . . . ?
C32 C33 C34 C41 -5.1(3) . . . . ?
C32 C33 C38 C37 -175.1(2) . . . . ?
C32 C33 C38 C40 3.5(3) . . . . ?
C32 C43 C44 C46 171.8(2) . . . . ?
C32 C43 C44 C47 -4.6(4) . . . . ?
C33 C32 C43 C7 141.6(2) . . . . ?
C33 C32 C43 C44 -35.1(3) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C34 C33 C38 C37 3.0(3) . . . . ?
C34 C33 C38 C40 -178.4(2) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
C34 C35 C36 C42 179.7(2) . . . . ?
C35 C36 C37 C38 -0.8(3) . . . . ?
C36 C37 C38 C33 -1.3(4) . . . . ?
C36 C37 C38 C40 -180.0(2) . . . . ?
C38 C33 C34 C35 -2.5(3) . . . . ?
C38 C33 C34 C41 176.8(2) . . . . ?
C41 C34 C35 C36 -178.9(2) . . . . ?
C42 C36 C37 C38 -179.3(2) . . . . ?
C43 C7 C20 C19 165.9(2) . . . . ?
C43 C7 C20 C21 0.7(3) . . . . ?
C43 C32 C33 C34 -62.9(3) . . . . ?
C43 C32 C33 C38 115.2(2) . . . . ?
C43 C44 C46 C21 1.5(3) . . . . ?
C43 C44 C46 C49 -175.6(2) . . . . ?
C43 C44 C47 C48 175.2(2) . . . . ?
C44 C46 C49 C39 -0.2(3) . . . . ?
C44 C47 C48 C39 0.5(4) . . . . ?
C46 C21 C22 C18 168.4(2) . . . . ?
C46 C21 C22 C23 -62.5(3) . . . . ?
C46 C44 C47 C48 -1.2(3) . . . . ?
C47 C44 C46 C21 178.1(2) . . . . ?
C47 C44 C46 C49 1.0(3) . . . . ?
C48 C39 C49 C46 -0.5(4) . . . . ?
C49 C39 C48 C47 0.3(4) . . . . ?

_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 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.681
####################################################################### 
# 
# 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_2g0130
_database_code_depnum_ccdc_archive 'CCDC 2348534'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H33 N'
_chemical_formula_sum            'C48 H33 N'
_chemical_formula_weight         623.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H 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      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                   8.4124(2)
_cell_length_b                   24.3763(6)
_cell_length_c                   18.1250(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.549(2)
_cell_angle_gamma                90
_cell_volume                     3675.49(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7889
_cell_measurement_temperature    295.8(3)
_cell_measurement_theta_max      73.8980
_cell_measurement_theta_min      3.0470
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26239
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.991
_diffrn_reflns_theta_min         3.060
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.8(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  23.00   0.50   11.52    --  -47.39  86.00 -65.00   74
  2  ω    -75.00 -17.00   0.50   11.52    --  -47.39  86.00 -65.00  116
  3  ω    -11.00  42.00   0.50   11.52    --   47.39 -86.00 176.00  106
  4  ω   -164.00-100.00   0.50   30.00    --  -91.75 -86.00 176.00  128
  5  ω    114.00 139.00   0.50   30.00    --  108.42  86.00 -65.00   50
  6  ω     43.00 129.00   0.50   30.00    --  108.42 -86.00 176.00  172
  7  ω   -116.00 -70.00   0.50   11.52    --  -47.39-125.00 -30.00   92
  8  ω    -16.00  28.00   0.50   11.52    --  -47.39  19.00  30.00   88
  9  ω    -26.00  19.00   0.50   11.52    --  -47.39  19.00   0.00   90
 10  ω   -118.00 -89.00   0.50   30.00    --  -91.75 -94.00 -60.00   58
 11  ω    -45.00 -19.00   0.50   30.00    --  -91.75  45.00-150.00   52
 12  ω   -162.00-124.00   0.50   30.00    --  -91.75 -94.00 -60.00   76
 13  ω   -105.00 -76.00   0.50   30.00    --  -91.75 -15.00  60.00   58
 14  ω    -50.00 -24.00   0.50   30.00    --  -91.75  45.00 -60.00   52
 15  ω    -71.00 -45.00   0.50   30.00    --  -91.75 125.00  30.00   52
 16  ω    -70.00 -39.00   0.50   30.00    --  -91.75  61.00 -90.00   62
 17  ω    -51.00 -20.00   0.50   30.00    --  -91.75  45.00 150.00   62
 18  ω    -77.00 -51.00   0.50   30.00    --  -91.75  86.00 -65.00   52
 19  ω   -165.00-116.00   0.50   30.00    --  -91.75 -15.00  60.00   98
 20  ω     42.00  71.00   0.50   30.00    --  108.42 -61.00  90.00   58
 21  ω     37.00  71.00   0.50   30.00    --  108.42 -61.00 -60.00   68
 22  ω     96.00 175.00   0.50   30.00    --  108.42  15.00-120.00  158
 23  ω     38.00  70.00   0.50   30.00    --  108.42 -61.00 -30.00   64
 24  ω     43.00  71.00   0.50   30.00    --  108.42 -61.00-120.00   56
 25  ω     40.00  66.00   0.50   30.00    --  108.42 -61.00-180.00   52
 26  ω     39.00  71.00   0.50   30.00    --  108.42 -61.00-150.00   64
 27  ω     36.00  69.00   0.50   30.00    --  108.42 -61.00 120.00   66
 28  ω     37.00  70.00   0.50   30.00    --  108.42 -61.00  60.00   66
 29  ω     37.00  65.00   0.50   30.00    --  108.42 -61.00  30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1412815000
_diffrn_orient_matrix_UB_12      -0.0277426000
_diffrn_orient_matrix_UB_13      0.0500516000
_diffrn_orient_matrix_UB_21      -0.1086445000
_diffrn_orient_matrix_UB_22      -0.0491286000
_diffrn_orient_matrix_UB_23      0.0116867000
_diffrn_orient_matrix_UB_31      0.0499448000
_diffrn_orient_matrix_UB_32      -0.0285341000
_diffrn_orient_matrix_UB_33      -0.0688982000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4974
_reflns_number_total             7266
_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 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²+3.3409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2168
_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:
 C9(H9), C10(H10), C11(H11), C12(H12), C18(H18), C19(H19), C24(H24), C25(H25),
 C26(H26), C29(H29), C30(H30), C33(H33), C35(H35), C42(H42), C46(H46)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2421(3) 0.42594(11) 0.51613(14) 0.0521(6) Uani 1 1 d . . . . .
C1 C 0.2753(4) 0.45511(14) 0.45573(16) 0.0537(8) Uani 1 1 d . . . . .
C2 C 0.2348(4) 0.51029(13) 0.45982(17) 0.0546(8) Uani 1 1 d . . . . .
C3 C 0.1791(4) 0.51618(13) 0.53363(17) 0.0538(8) Uani 1 1 d . . . . .
C4 C 0.1962(3) 0.46337(13) 0.56678(16) 0.0495(7) Uani 1 1 d . . . . .
C5 C 0.1932(3) 0.45353(13) 0.64056(16) 0.0492(7) Uani 1 1 d . . . . .
C6 C 0.2598(3) 0.40759(12) 0.68524(16) 0.0477(7) Uani 1 1 d . . . . .
C7 C 0.2618(4) 0.42253(12) 0.76251(17) 0.0496(7) Uani 1 1 d . . . . .
C8 C 0.3317(4) 0.38247(13) 0.81918(17) 0.0523(7) Uani 1 1 d . . . . .
C9 C 0.3068(4) 0.38611(15) 0.89344(17) 0.0590(8) Uani 1 1 d . . . . .
H9 H 0.244697 0.414556 0.908003 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3727(5) 0.34836(16) 0.9453(2) 0.0733(10) Uani 1 1 d . . . . .
H10 H 0.355038 0.351482 0.994580 0.088 Uiso 1 1 calc R U . . .
C11 C 0.4649(6) 0.30577(17) 0.9247(2) 0.0818(12) Uani 1 1 d . . . . .
H11 H 0.509649 0.280459 0.960240 0.098 Uiso 1 1 calc R U . . .
C12 C 0.4910(5) 0.30061(15) 0.8519(2) 0.0676(9) Uani 1 1 d . . . . .
H12 H 0.553225 0.271638 0.838878 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4264(4) 0.33772(13) 0.79717(18) 0.0543(8) Uani 1 1 d . . . . .
C14 C 0.4488(4) 0.33190(12) 0.71876(17) 0.0508(7) Uani 1 1 d . . . . .
C15 C 0.3456(4) 0.36497(12) 0.66477(17) 0.0510(7) Uani 1 1 d . . . . .
C16 C 0.3917(4) 0.35496(12) 0.59221(16) 0.0502(7) Uani 1 1 d . . . . .
C17 C 0.5246(4) 0.31944(12) 0.60111(18) 0.0539(8) Uani 1 1 d . . . . .
C18 C 0.6085(4) 0.31252(14) 0.54068(19) 0.0607(8) Uani 1 1 d . . . . .
H18 H 0.692609 0.287451 0.544355 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5681(4) 0.34265(14) 0.47463(19) 0.0602(8) Uani 1 1 d . . . . .
H19 H 0.625286 0.336985 0.435147 0.072 Uiso 1 1 calc R U . . .
C20 C 0.4423(4) 0.38140(14) 0.46713(17) 0.0565(8) Uani 1 1 d . . . . .
C21 C 0.3542(4) 0.38361(13) 0.52799(17) 0.0510(7) Uani 1 1 d . . . . .
C23 C 0.3900(4) 0.42992(14) 0.41966(17) 0.0563(8) Uani 1 1 d . . . . .
C24 C 0.4443(4) 0.46353(16) 0.36579(18) 0.0634(9) Uani 1 1 d . . . . .
H24 H 0.515560 0.450238 0.335451 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3882(4) 0.51773(16) 0.35887(18) 0.0644(9) Uani 1 1 d . . . . .
H25 H 0.417435 0.538738 0.320211 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2923(4) 0.54233(15) 0.40538(17) 0.0609(9) Uani 1 1 d . . . . .
H26 H 0.266778 0.579400 0.400512 0.073 Uiso 1 1 calc R U . . .
C27 C 0.2051(3) 0.47584(13) 0.76558(16) 0.0483(7) Uani 1 1 d . . . . .
C28 C 0.1660(3) 0.49663(13) 0.68739(17) 0.0507(7) Uani 1 1 d . . . . .
C29 C 0.1334(4) 0.54887(14) 0.65601(18) 0.0566(8) Uani 1 1 d . . . . .
H29 H 0.107269 0.577518 0.685893 0.068 Uiso 1 1 calc R U . . .
C30 C 0.1397(4) 0.55834(14) 0.58030(18) 0.0562(8) Uani 1 1 d . . . . .
H30 H 0.117463 0.593218 0.560642 0.067 Uiso 1 1 calc R U . . .
C31 C 0.1924(3) 0.50968(13) 0.83226(17) 0.0496(7) Uani 1 1 d . . . . .
C32 C 0.3306(4) 0.52644(14) 0.88057(17) 0.0535(7) Uani 1 1 d . . . . .
C33 C 0.3134(4) 0.55517(15) 0.94462(19) 0.0644(9) Uani 1 1 d . . . . .
H33 H 0.405226 0.565893 0.976459 0.077 Uiso 1 1 calc R U . . .
C34 C 0.1641(5) 0.56857(16) 0.9631(2) 0.0693(10) Uani 1 1 d . . . . .
C35 C 0.0303(5) 0.55316(16) 0.9137(2) 0.0716(10) Uani 1 1 d . . . . .
H35 H -0.070819 0.562456 0.924734 0.086 Uiso 1 1 calc R U . . .
C36 C 0.0400(4) 0.52468(14) 0.84902(19) 0.0561(8) Uani 1 1 d . . . . .
C37 C 0.4966(4) 0.51495(18) 0.8627(2) 0.0713(10) Uani 1 1 d . . . . .
H37A H 0.518681 0.476393 0.867902 0.107 Uiso 1 1 calc R U . . .
H37B H 0.574258 0.535035 0.896441 0.107 Uiso 1 1 calc R U . . .
H37C H 0.502636 0.526097 0.812406 0.107 Uiso 1 1 calc R U . . .
C38 C -0.1112(4) 0.50863(18) 0.7974(2) 0.0766(11) Uani 1 1 d . . . . .
H38A H -0.119561 0.529935 0.752466 0.115 Uiso 1 1 calc R U . . .
H38B H -0.203251 0.515408 0.821683 0.115 Uiso 1 1 calc R U . . .
H38C H -0.106669 0.470360 0.785390 0.115 Uiso 1 1 calc R U . . .
C39 C 0.1486(7) 0.5987(2) 1.0343(3) 0.1095(17) Uani 1 1 d . . . . .
H39A H 0.142795 0.572741 1.073597 0.164 Uiso 1 1 calc R U . . .
H39B H 0.052740 0.620662 1.027149 0.164 Uiso 1 1 calc R U . . .
H39C H 0.240444 0.622044 1.047537 0.164 Uiso 1 1 calc R U . . .
C40 C 0.5574(4) 0.30434(12) 0.68156(18) 0.0544(8) Uani 1 1 d . . . . .
C41 C 0.9782(5) 0.20779(18) 0.7532(3) 0.0836(12) Uani 1 1 d . . . . .
C42 C 0.9755(5) 0.26341(17) 0.7675(2) 0.0808(12) Uani 1 1 d . . . . .
H42 H 1.068495 0.279949 0.791704 0.097 Uiso 1 1 calc R U . . .
C43 C 0.8401(4) 0.29572(14) 0.7472(2) 0.0651(9) Uani 1 1 d . . . . .
C44 C 0.6989(4) 0.27041(13) 0.71073(18) 0.0556(8) Uani 1 1 d . . . . .
C45 C 0.6997(5) 0.21394(14) 0.6967(2) 0.0660(9) Uani 1 1 d . . . . .
C46 C 0.8389(5) 0.18386(16) 0.7186(2) 0.0801(11) Uani 1 1 d . . . . .
H46 H 0.837739 0.146292 0.709619 0.096 Uiso 1 1 calc R U . . .
C47 C 0.5501(6) 0.18555(16) 0.6584(3) 0.0932(14) Uani 1 1 d . . . . .
H47A H 0.468644 0.186471 0.690309 0.140 Uiso 1 1 calc R U . . .
H47B H 0.574887 0.148121 0.648214 0.140 Uiso 1 1 calc R U . . .
H47C H 0.511665 0.204024 0.612446 0.140 Uiso 1 1 calc R U . . .
C48 C 0.8472(5) 0.35648(16) 0.7621(3) 0.0844(12) Uani 1 1 d . . . . .
H48A H 0.947729 0.365410 0.792104 0.127 Uiso 1 1 calc R U . . .
H48B H 0.760323 0.366807 0.788053 0.127 Uiso 1 1 calc R U . . .
H48C H 0.838157 0.375960 0.715621 0.127 Uiso 1 1 calc R U . . .
C49 C 1.1297(6) 0.1746(2) 0.7758(4) 0.130(2) Uani 1 1 d . . . . .
H49A H 1.221982 0.197708 0.775464 0.195 Uiso 1 1 calc R U . . .
H49B H 1.133409 0.144962 0.741139 0.195 Uiso 1 1 calc R U . . .
H49C H 1.129881 0.159993 0.824977 0.195 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 C1 1.369(4) . ?
N1 C4 1.389(4) . ?
N1 C21 1.393(4) . ?
C1 C2 1.392(5) . ?
C1 C23 1.387(5) . ?
C2 C3 1.489(5) . ?
C2 C26 1.400(5) . ?
C3 C4 1.419(4) . ?
C3 C30 1.402(5) . ?
C4 C5 1.363(4) . ?
C5 C6 1.445(4) . ?
C5 C28 1.391(4) . ?
C6 C7 1.445(4) . ?
C6 C15 1.348(4) . ?
C7 C8 1.475(4) . ?
C7 C27 1.388(4) . ?
C8 C9 1.396(4) . ?
C8 C13 1.441(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(4) . ?
C13 C14 1.468(4) . ?
C14 C15 1.452(4) . ?
C14 C40 1.387(5) . ?
C15 C16 1.446(4) . ?
C16 C17 1.404(4) . ?
C16 C21 1.354(4) . ?
C17 C18 1.398(5) . ?
C17 C40 1.489(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.402(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.410(5) . ?
C20 C21 1.418(5) . ?
C20 C23 1.490(5) . ?
C23 C24 1.402(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.402(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.495(4) . ?
C27 C31 1.480(4) . ?
C28 C29 1.405(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.400(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.409(4) . ?
C31 C36 1.409(4) . ?
C32 C33 1.382(5) . ?
C32 C37 1.505(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(5) . ?
C34 C35 1.382(5) . ?
C34 C39 1.509(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(5) . ?
C36 C38 1.514(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C44 1.481(4) . ?
C41 C42 1.381(6) . ?
C41 C46 1.374(6) . ?
C41 C49 1.514(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.389(5) . ?
C43 C44 1.412(5) . ?
C43 C48 1.505(5) . ?
C44 C45 1.400(5) . ?
C45 C46 1.388(5) . ?
C45 C47 1.512(5) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 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
C1 N1 C4 107.3(3) . . ?
C1 N1 C21 107.1(3) . . ?
C4 N1 C21 129.3(2) . . ?
N1 C1 C2 112.2(3) . . ?
N1 C1 C23 112.7(3) . . ?
C23 C1 C2 130.2(3) . . ?
C1 C2 C3 104.7(3) . . ?
C1 C2 C26 112.9(3) . . ?
C26 C2 C3 140.1(3) . . ?
C4 C3 C2 105.5(3) . . ?
C30 C3 C2 138.3(3) . . ?
C30 C3 C4 115.3(3) . . ?
N1 C4 C3 109.7(3) . . ?
C5 C4 N1 125.5(3) . . ?
C5 C4 C3 124.0(3) . . ?
C4 C5 C6 128.6(3) . . ?
C4 C5 C28 119.7(3) . . ?
C28 C5 C6 109.2(3) . . ?
C7 C6 C5 107.2(3) . . ?
C15 C6 C5 128.4(3) . . ?
C15 C6 C7 122.1(3) . . ?
C6 C7 C8 117.0(3) . . ?
C27 C7 C6 108.7(3) . . ?
C27 C7 C8 134.1(3) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 C13 118.9(3) . . ?
C13 C8 C7 119.2(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 C14 119.8(3) . . ?
C12 C13 C8 117.9(3) . . ?
C12 C13 C14 122.3(3) . . ?
C15 C14 C13 116.7(3) . . ?
C40 C14 C13 134.9(3) . . ?
C40 C14 C15 108.2(3) . . ?
C6 C15 C14 122.2(3) . . ?
C6 C15 C16 127.4(3) . . ?
C16 C15 C14 107.7(3) . . ?
C17 C16 C15 108.4(3) . . ?
C21 C16 C15 129.4(3) . . ?
C21 C16 C17 119.8(3) . . ?
C16 C17 C40 107.1(3) . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 C40 134.0(3) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 115.0(3) . . ?
C19 C20 C23 137.7(3) . . ?
C21 C20 C23 106.0(3) . . ?
N1 C21 C20 109.2(3) . . ?
C16 C21 N1 125.5(3) . . ?
C16 C21 C20 124.5(3) . . ?
C1 C23 C20 104.2(3) . . ?
C1 C23 C24 113.0(3) . . ?
C24 C23 C20 140.1(3) . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.2(3) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 117.6 . . ?
C26 C25 C24 124.9(3) . . ?
C26 C25 H25 117.6 . . ?
C2 C26 H26 120.6 . . ?
C25 C26 C2 118.7(3) . . ?
C25 C26 H26 120.6 . . ?
C7 C27 C28 107.9(3) . . ?
C7 C27 C31 128.4(3) . . ?
C31 C27 C28 123.5(3) . . ?
C5 C28 C27 106.8(3) . . ?
C5 C28 C29 118.5(3) . . ?
C29 C28 C27 133.9(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C3 C30 C29 121.1(3) . . ?
C3 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C27 121.0(3) . . ?
C32 C31 C36 119.0(3) . . ?
C36 C31 C27 120.0(3) . . ?
C31 C32 C37 121.3(3) . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 C37 119.4(3) . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.3(3) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C39 121.2(4) . . ?
C35 C34 C33 117.4(3) . . ?
C35 C34 C39 121.4(4) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 C34 122.9(3) . . ?
C36 C35 H35 118.6 . . ?
C31 C36 C38 120.5(3) . . ?
C35 C36 C31 119.1(3) . . ?
C35 C36 C38 120.4(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C14 C40 C17 108.5(3) . . ?
C14 C40 C44 130.5(3) . . ?
C44 C40 C17 120.7(3) . . ?
C42 C41 C49 120.7(4) . . ?
C46 C41 C42 117.8(4) . . ?
C46 C41 C49 121.5(4) . . ?
C41 C42 H42 118.6 . . ?
C41 C42 C43 122.8(4) . . ?
C43 C42 H42 118.6 . . ?
C42 C43 C44 118.4(3) . . ?
C42 C43 C48 120.1(4) . . ?
C44 C43 C48 121.5(3) . . ?
C43 C44 C40 119.9(3) . . ?
C45 C44 C40 120.7(3) . . ?
C45 C44 C43 119.2(3) . . ?
C44 C45 C47 120.5(3) . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 C47 119.9(3) . . ?
C41 C46 C45 122.1(4) . . ?
C41 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 H49A 109.5 . . ?
C41 C49 H49B 109.5 . . ?
C41 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 3.6(3) . . . . ?
N1 C1 C2 C26 169.9(2) . . . . ?
N1 C1 C23 C20 -4.6(3) . . . . ?
N1 C1 C23 C24 -170.0(3) . . . . ?
N1 C4 C5 C6 11.5(5) . . . . ?
N1 C4 C5 C28 171.3(3) . . . . ?
C1 N1 C4 C3 8.0(3) . . . . ?
C1 N1 C4 C5 -162.1(3) . . . . ?
C1 N1 C21 C16 161.0(3) . . . . ?
C1 N1 C21 C20 -9.2(3) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C1 C2 C3 C30 169.9(4) . . . . ?
C1 C2 C26 C25 -4.2(4) . . . . ?
C1 C23 C24 C25 4.6(4) . . . . ?
C2 C1 C23 C20 148.5(3) . . . . ?
C2 C1 C23 C24 -16.9(5) . . . . ?
C2 C3 C4 N1 -5.8(3) . . . . ?
C2 C3 C4 C5 164.5(3) . . . . ?
C2 C3 C30 C29 -162.0(3) . . . . ?
C3 C2 C26 C25 154.8(4) . . . . ?
C3 C4 C5 C6 -157.3(3) . . . . ?
C3 C4 C5 C28 2.5(4) . . . . ?
C4 N1 C1 C2 -7.3(3) . . . . ?
C4 N1 C1 C23 150.8(3) . . . . ?
C4 N1 C21 C16 30.2(5) . . . . ?
C4 N1 C21 C20 -139.9(3) . . . . ?
C4 C3 C30 C29 5.7(4) . . . . ?
C4 C5 C6 C7 165.7(3) . . . . ?
C4 C5 C6 C15 2.8(5) . . . . ?
C4 C5 C28 C27 -167.8(3) . . . . ?
C4 C5 C28 C29 3.5(4) . . . . ?
C5 C6 C7 C8 -177.6(3) . . . . ?
C5 C6 C7 C27 -2.2(3) . . . . ?
C5 C6 C15 C14 159.2(3) . . . . ?
C5 C6 C15 C16 -0.1(5) . . . . ?
C5 C28 C29 C30 -4.6(5) . . . . ?
C6 C5 C28 C27 -4.4(3) . . . . ?
C6 C5 C28 C29 166.9(3) . . . . ?
C6 C7 C8 C9 -164.6(3) . . . . ?
C6 C7 C8 C13 14.4(4) . . . . ?
C6 C7 C27 C28 -0.5(3) . . . . ?
C6 C7 C27 C31 -176.9(3) . . . . ?
C6 C15 C16 C17 158.5(3) . . . . ?
C6 C15 C16 C21 -3.7(5) . . . . ?
C7 C6 C15 C14 -1.4(5) . . . . ?
C7 C6 C15 C16 -160.7(3) . . . . ?
C7 C8 C9 C10 179.9(3) . . . . ?
C7 C8 C13 C12 179.9(3) . . . . ?
C7 C8 C13 C14 -1.4(4) . . . . ?
C7 C27 C28 C5 3.1(3) . . . . ?
C7 C27 C28 C29 -166.3(3) . . . . ?
C7 C27 C31 C32 65.3(4) . . . . ?
C7 C27 C31 C36 -113.5(4) . . . . ?
C8 C7 C27 C28 173.8(3) . . . . ?
C8 C7 C27 C31 -2.6(6) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C8 C13 C14 C15 -12.8(4) . . . . ?
C8 C13 C14 C40 161.1(3) . . . . ?
C9 C8 C13 C12 -1.0(5) . . . . ?
C9 C8 C13 C14 177.6(3) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C8 0.6(5) . . . . ?
C11 C12 C13 C14 -178.1(4) . . . . ?
C12 C13 C14 C15 165.8(3) . . . . ?
C12 C13 C14 C40 -20.4(6) . . . . ?
C13 C8 C9 C10 0.9(5) . . . . ?
C13 C14 C15 C6 14.7(4) . . . . ?
C13 C14 C15 C16 177.5(3) . . . . ?
C13 C14 C40 C17 -174.5(3) . . . . ?
C13 C14 C40 C44 -1.8(6) . . . . ?
C14 C15 C16 C17 -3.2(3) . . . . ?
C14 C15 C16 C21 -165.4(3) . . . . ?
C14 C40 C44 C43 -72.9(5) . . . . ?
C14 C40 C44 C45 113.0(4) . . . . ?
C15 C6 C7 C8 -13.3(4) . . . . ?
C15 C6 C7 C27 162.0(3) . . . . ?
C15 C14 C40 C17 -0.2(3) . . . . ?
C15 C14 C40 C44 172.4(3) . . . . ?
C15 C16 C17 C18 -167.9(3) . . . . ?
C15 C16 C17 C40 3.0(3) . . . . ?
C15 C16 C21 N1 -9.3(5) . . . . ?
C15 C16 C21 C20 159.3(3) . . . . ?
C16 C17 C18 C19 4.0(5) . . . . ?
C16 C17 C40 C14 -1.8(4) . . . . ?
C16 C17 C40 C44 -175.3(3) . . . . ?
C17 C16 C21 N1 -169.7(3) . . . . ?
C17 C16 C21 C20 -1.1(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C17 C40 C44 C43 99.0(4) . . . . ?
C17 C40 C44 C45 -75.1(4) . . . . ?
C18 C17 C40 C14 167.1(3) . . . . ?
C18 C17 C40 C44 -6.4(5) . . . . ?
C18 C19 C20 C21 -5.0(5) . . . . ?
C18 C19 C20 C23 159.6(4) . . . . ?
C19 C20 C21 N1 175.7(3) . . . . ?
C19 C20 C21 C16 5.4(5) . . . . ?
C19 C20 C23 C1 -166.7(4) . . . . ?
C19 C20 C23 C24 -7.9(7) . . . . ?
C20 C23 C24 C25 -153.0(4) . . . . ?
C21 N1 C1 C2 -149.4(3) . . . . ?
C21 N1 C1 C23 8.7(3) . . . . ?
C21 N1 C4 C3 138.8(3) . . . . ?
C21 N1 C4 C5 -31.4(5) . . . . ?
C21 C16 C17 C18 -3.8(4) . . . . ?
C21 C16 C17 C40 167.2(3) . . . . ?
C21 C20 C23 C1 -1.2(3) . . . . ?
C21 C20 C23 C24 157.6(4) . . . . ?
C23 C1 C2 C3 -149.6(3) . . . . ?
C23 C1 C2 C26 16.7(5) . . . . ?
C23 C20 C21 N1 6.4(3) . . . . ?
C23 C20 C21 C16 -163.9(3) . . . . ?
C23 C24 C25 C26 5.4(5) . . . . ?
C24 C25 C26 C2 -5.6(5) . . . . ?
C26 C2 C3 C4 -158.7(4) . . . . ?
C26 C2 C3 C30 9.8(7) . . . . ?
C27 C7 C8 C9 21.5(5) . . . . ?
C27 C7 C8 C13 -159.5(3) . . . . ?
C27 C28 C29 C30 163.8(3) . . . . ?
C27 C31 C32 C33 -176.1(3) . . . . ?
C27 C31 C32 C37 5.5(5) . . . . ?
C27 C31 C36 C35 175.9(3) . . . . ?
C27 C31 C36 C38 -2.8(5) . . . . ?
C28 C5 C6 C7 4.2(3) . . . . ?
C28 C5 C6 C15 -158.7(3) . . . . ?
C28 C27 C31 C32 -110.6(3) . . . . ?
C28 C27 C31 C36 70.7(4) . . . . ?
C28 C29 C30 C3 -0.2(5) . . . . ?
C30 C3 C4 N1 -177.3(3) . . . . ?
C30 C3 C4 C5 -7.0(4) . . . . ?
C31 C27 C28 C5 179.7(3) . . . . ?
C31 C27 C28 C29 10.2(5) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C32 C31 C36 C35 -2.8(5) . . . . ?
C32 C31 C36 C38 178.5(3) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
C32 C33 C34 C39 178.5(4) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C34 C35 C36 C31 0.9(6) . . . . ?
C34 C35 C36 C38 179.6(4) . . . . ?
C36 C31 C32 C33 2.6(5) . . . . ?
C36 C31 C32 C37 -175.7(3) . . . . ?
C37 C32 C33 C34 177.9(4) . . . . ?
C39 C34 C35 C36 -178.7(4) . . . . ?
C40 C14 C15 C6 -160.8(3) . . . . ?
C40 C14 C15 C16 2.1(3) . . . . ?
C40 C17 C18 C19 -163.9(3) . . . . ?
C40 C44 C45 C46 174.1(3) . . . . ?
C40 C44 C45 C47 -6.4(6) . . . . ?
C41 C42 C43 C44 0.3(6) . . . . ?
C41 C42 C43 C48 -177.9(4) . . . . ?
C42 C41 C46 C45 1.4(7) . . . . ?
C42 C43 C44 C40 -173.9(3) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C43 C44 C45 C47 179.4(4) . . . . ?
C44 C45 C46 C41 -0.8(6) . . . . ?
C46 C41 C42 C43 -1.2(7) . . . . ?
C47 C45 C46 C41 179.7(4) . . . . ?
C48 C43 C44 C40 4.4(5) . . . . ?
C48 C43 C44 C45 178.5(4) . . . . ?
C49 C41 C42 C43 179.3(5) . . . . ?
C49 C41 C46 C45 -179.0(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 0.030 0.246 0.024 149.4 42.2 ?
2 0.030 0.254 0.524 149.4 42.2 ?
3 -0.030 0.746 0.476 149.4 42.1 ?
4 -0.030 0.754 0.976 149.4 42.2 ?
5 0.500 0.152 0.812 9.0 0.0 ?
6 0.500 0.348 0.312 9.0 0.0 ?
7 0.500 0.652 0.687 9.0 0.0 ?
8 0.500 0.848 0.188 9.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.010
_oxdiff_exptl_absorpt_empirical_full_min 0.499
####################################################################### 
# 
# 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_12067-p_c
_database_code_depnum_ccdc_archive 'CCDC 2348535'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C48 H35 N'
_chemical_formula_sum            'C50 H37 Cl6 N'
_chemical_formula_weight         864.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.0574(5)
_cell_length_b                   14.7851(5)
_cell_length_c                   15.2153(4)
_cell_angle_alpha                61.099(4)
_cell_angle_beta                 72.149(4)
_cell_angle_gamma                85.623(3)
_cell_volume                     2065.12(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11762
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.5860
_cell_measurement_theta_min      3.4150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28700
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.577
_diffrn_reflns_theta_min         3.427
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  53.00   0.50    0.30    --   99.00 -77.00 120.00   52
  2  ω     28.00  54.00   0.50    0.30    --   99.00 -61.00   0.00   52
  3  ω     30.00  68.00   0.50    0.30    --   99.00 -61.00 -60.00   76
  4  ω     27.00  52.00   0.50    0.30    --   99.00 -45.00-120.00   50
  5  ω     30.00  72.00   0.50    0.30    --   99.00 -61.00 -90.00   84
  6  ω     28.00  53.00   0.50    0.30    --   99.00 -45.00 -30.00   50
  7  ω     27.00  52.00   0.50    0.30    --   99.00 -45.00  90.00   50
  8  ω     27.00  53.00   0.50    0.30    --   99.00 -45.00 120.00   52
  9  ω    -27.00  25.00   0.50    0.10    --   45.87 -19.00 150.00  104
 10  ω     72.00 108.00   0.50    0.10    --   45.87-152.00 -39.00   72
 11  ω     66.00 111.00   0.50    0.30    --   99.00-125.00  30.00   90
 12  ω     35.00  61.00   0.50    0.30    --   99.00-125.00  30.00   52
 13  ω     60.00 110.00   0.50    0.30    --   99.00-121.00 119.00  100
 14  ω     51.00 112.00   0.50    0.30    --   99.00-125.00 -30.00  122
 15  ω     48.00  73.00   0.50    0.10    --   45.87-121.00 119.00   50
 16  ω     73.00 127.00   0.50    0.30    --   99.00-152.00 -39.00  108
 17  ω     54.00 101.00   0.50    0.30    --   99.00 -94.00 -60.00   94
 18  ω     69.00 107.00   0.50    0.30    --   99.00-125.00-180.00   76
 19  ω     32.00  64.00   0.50    0.30    --   99.00-125.00-180.00   64
 20  ω     84.00 116.00   0.50    0.30    --   99.00 121.00-156.00   64
 21  ω    137.00 166.00   0.50    0.30    --   99.00 125.00 -30.00   58
 22  ω     81.00 109.00   0.50    0.30    --   99.00 152.00   2.00   56
 23  ω     89.00 139.00   0.50    0.30    --   99.00 125.00  60.00  100
 24  ω     85.00 167.00   0.50    0.30    --   99.00 125.00 150.00  164
 25  ω     62.00 112.00   0.50    0.10    --   45.87 152.00   2.00  100
 26  ω     75.00 170.00   0.50    0.30    --   99.00  77.00-180.00  190
 27  ω     85.00 172.00   0.50    0.30    --   99.00  45.00  90.00  174
 28  ω    -20.00   6.00   0.50    0.10    --  -45.87  19.00 150.00   52
 29  ω    -24.00  20.00   0.50    0.10    --  -45.87  19.00 120.00   88
 30  ω    -16.00  29.00   0.50    0.10    --  -45.87  19.00 -30.00   90
 31  ω    -24.00  27.00   0.50    0.10    --  -45.87  19.00-120.00  102
 32  ω    -17.00  15.00   0.50    0.10    --  -45.87  19.00-150.00   64
 33  ω    -17.00  30.00   0.50    0.10    --  -45.87  19.00-180.00   94
 34  ω   -109.00 -52.00   0.50    0.10    --  -45.87 152.00   2.00  114
 35  ω    -76.00 -13.00   0.50    0.10    --  -45.87 121.00-156.00  126
 36  ω   -102.00 -31.00   0.50    0.30    --  -99.00 121.00-156.00  142
 37  ω   -123.00 -68.00   0.50    0.30    --  -99.00 152.00   2.00  110
 38  ω   -107.00 -67.00   0.50    0.30    --  -99.00 109.00 103.14   80
 39  ω   -107.00 -81.00   0.50    0.30    --  -99.00 108.00 156.88   52
 40  ω    -76.00 -29.00   0.50    0.30    --  -99.00 108.00 156.88   94
 41  ω    -63.00 -37.00   0.50    0.30    --  -99.00  77.00  30.00   52
 42  ω    -60.00 -29.00   0.50    0.30    --  -99.00  61.00 150.00   62
 43  ω    -97.00 -72.00   0.50    0.30    --  -99.00  77.00  30.00   50
 44  ω    -63.00 -26.00   0.50    0.30    --  -99.00  61.00-120.00   74
 45  ω   -170.00-111.00   0.50    0.30    --  -99.00 -15.00   0.00  118
 46  ω   -156.00 -85.00   0.50    0.30    --  -99.00-121.00 119.00  142
 47  ω    -96.00 -56.00   0.50    0.10    --  -45.87-152.00 -39.00   80
 48  ω   -134.00-108.00   0.50    0.30    --  -99.00-152.00 -39.00   52
 49  ω   -167.00 -98.00   0.50    0.30    --  -99.00 -45.00-180.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0595825000
_diffrn_orient_matrix_UB_12      0.1124865000
_diffrn_orient_matrix_UB_13      -0.0573927000
_diffrn_orient_matrix_UB_21      0.1341772000
_diffrn_orient_matrix_UB_22      -0.0381408000
_diffrn_orient_matrix_UB_23      -0.0200440000
_diffrn_orient_matrix_UB_31      -0.0056022000
_diffrn_orient_matrix_UB_32      0.0128012000
_diffrn_orient_matrix_UB_33      -0.1053167000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6006
_reflns_number_total             7974
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.058
_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)+(0.1233P)²+0.5443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2027
_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 Ternary CH refined with riding coordinates:
 C49(H49), C50(H50), C14(H14), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C23(H23), C24(H24), C29(H29),
 C31(H31), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C43(H43)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.38835(12) 0.27604(9) 1.15516(9) 0.0619(3) Uani 1 1 d . . . . .
Cl2 Cl 0.17143(12) 0.39300(10) 1.11820(11) 0.0729(3) Uani 1 1 d . . . . .
Cl3 Cl 0.22692(13) 0.22849(10) 1.06368(9) 0.0690(4) Uani 1 1 d . . . . .
C49 C 0.2917(4) 0.3264(3) 1.0732(3) 0.0505(9) Uani 1 1 d . . . . .
H49 H 0.346179 0.377246 1.001045 0.061 Uiso 1 1 calc R U . . .
Cl4 Cl 0.78276(9) 1.01141(6) 0.44698(7) 0.0439(2) Uani 1 1 d . . . . .
Cl5 Cl 1.02537(11) 1.12887(9) 0.36994(8) 0.0622(3) Uani 1 1 d . . . . .
Cl6 Cl 0.97598(13) 1.02354(9) 0.26443(9) 0.0720(4) Uani 1 1 d . . . . .
C50 C 0.9102(4) 1.0909(3) 0.3345(3) 0.0435(8) Uani 1 1 d . . . . .
H50 H 0.875595 1.154566 0.288037 0.052 Uiso 1 1 calc R U . . .
N9 N 0.2747(2) 0.51516(18) 0.44666(17) 0.0248(5) Uani 1 1 d . . . . .
C1 C 0.1369(3) 0.6258(2) 0.3705(2) 0.0269(6) Uani 1 1 d . . . . .
C2 C 0.0347(3) 0.6354(2) 0.3317(2) 0.0278(6) Uani 1 1 d . . . . .
H2 H -0.007394 0.697336 0.309857 0.033 Uiso 1 1 calc R U . . .
C3 C -0.0042(3) 0.5500(2) 0.3258(2) 0.0300(6) Uani 1 1 d . . . . .
H3 H -0.069142 0.559383 0.294037 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0452(3) 0.4521(2) 0.3632(2) 0.0280(6) Uani 1 1 d . . . . .
H4 H 0.010609 0.396806 0.360669 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1467(3) 0.4388(2) 0.4041(2) 0.0269(6) Uani 1 1 d . . . . .
C6 C 0.1880(3) 0.5306(2) 0.3956(2) 0.0264(6) Uani 1 1 d . . . . .
C7 C 0.2763(3) 0.5965(2) 0.4664(2) 0.0258(6) Uani 1 1 d . . . . .
C8 C 0.1994(3) 0.6727(2) 0.4160(2) 0.0265(6) Uani 1 1 d . . . . .
C9 C 0.1939(3) 0.7596(2) 0.4323(2) 0.0283(6) Uani 1 1 d . . . . .
H9 H 0.146579 0.815234 0.398866 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2578(3) 0.7650(2) 0.4975(2) 0.0288(6) Uani 1 1 d . . . . .
H10 H 0.254102 0.824873 0.505866 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3266(3) 0.6832(2) 0.5502(2) 0.0269(6) Uani 1 1 d . . . . .
C12 C 0.3335(3) 0.5985(2) 0.5339(2) 0.0262(6) Uani 1 1 d . . . . .
C13 C 0.3902(3) 0.5148(2) 0.6051(2) 0.0242(6) Uani 1 1 d . . . . .
C14 C 0.3994(3) 0.6611(2) 0.6304(2) 0.0267(6) Uani 1 1 d . . . . .
H14 H 0.483587 0.703131 0.589090 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4262(3) 0.5464(2) 0.6655(2) 0.0254(6) Uani 1 1 d . . . . .
C16 C 0.4806(3) 0.4734(2) 0.7442(2) 0.0264(6) Uani 1 1 d . . . . .
C17 C 0.4837(3) 0.3670(2) 0.7652(2) 0.0274(6) Uani 1 1 d . . . . .
C18 C 0.4345(3) 0.3366(2) 0.7055(2) 0.0266(6) Uani 1 1 d . . . . .
C19 C 0.3950(3) 0.4119(2) 0.6242(2) 0.0252(6) Uani 1 1 d . . . . .
C20 C 0.3455(3) 0.3644(2) 0.5768(2) 0.0244(6) Uani 1 1 d . . . . .
C21 C 0.2860(3) 0.4109(2) 0.5002(2) 0.0256(6) Uani 1 1 d . . . . .
C22 C 0.2151(3) 0.3570(2) 0.4743(2) 0.0258(6) Uani 1 1 d . . . . .
C23 C 0.2173(3) 0.2486(2) 0.5276(2) 0.0274(6) Uani 1 1 d . . . . .
H23 H 0.173055 0.207376 0.513032 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2841(3) 0.1998(2) 0.6024(2) 0.0279(6) Uani 1 1 d . . . . .
H24 H 0.286599 0.126568 0.635276 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3469(3) 0.2579(2) 0.6289(2) 0.0270(6) Uani 1 1 d . . . . .
C26 C 0.4165(3) 0.2308(2) 0.7120(2) 0.0260(6) Uani 1 1 d . . . . .
H26 H 0.503213 0.211698 0.684573 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3530(3) 0.1402(2) 0.8215(2) 0.0266(6) Uani 1 1 d . . . . .
C28 C 0.2308(3) 0.1460(2) 0.8812(2) 0.0282(6) Uani 1 1 d . . . . .
C29 C 0.1740(3) 0.0617(2) 0.9809(2) 0.0305(6) Uani 1 1 d . . . . .
H29 H 0.089975 0.064944 1.020169 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2364(3) -0.0260(2) 1.0240(2) 0.0319(7) Uani 1 1 d . . . . .
C31 C 0.3574(3) -0.0306(2) 0.9646(2) 0.0318(7) Uani 1 1 d . . . . .
H31 H 0.401393 -0.090408 0.993756 0.038 Uiso 1 1 calc R U . . .
C32 C 0.4171(3) 0.0501(2) 0.8628(2) 0.0294(6) Uani 1 1 d . . . . .
C33 C 0.5462(3) 0.0370(3) 0.8020(3) 0.0391(8) Uani 1 1 d . . . . .
H33A H 0.541310 0.039225 0.737714 0.059 Uiso 1 1 calc R U . . .
H33B H 0.574208 -0.029955 0.845641 0.059 Uiso 1 1 calc R U . . .
H33C H 0.607329 0.093027 0.782843 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1728(4) -0.1153(3) 1.1332(2) 0.0381(7) Uani 1 1 d . . . . .
H34A H 0.189341 -0.102998 1.186440 0.057 Uiso 1 1 calc R U . . .
H34B H 0.207461 -0.180077 1.138202 0.057 Uiso 1 1 calc R U . . .
H34C H 0.080684 -0.120627 1.145559 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5384(3) 0.2967(2) 0.8428(2) 0.0311(6) Uani 1 1 d . . . . .
H35 H 0.540369 0.226404 0.858025 0.037 Uiso 1 1 calc R U . . .
C36 C 0.5888(3) 0.3283(3) 0.8968(2) 0.0354(7) Uani 1 1 d . . . . .
H36 H 0.624965 0.279637 0.948697 0.043 Uiso 1 1 calc R U . . .
C37 C 0.5871(3) 0.4319(3) 0.8756(2) 0.0361(7) Uani 1 1 d . . . . .
H37 H 0.623787 0.453110 0.912323 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5327(3) 0.5027(2) 0.8023(2) 0.0317(6) Uani 1 1 d . . . . .
H38 H 0.529952 0.572054 0.790253 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3353(3) 0.6905(2) 0.7162(2) 0.0281(6) Uani 1 1 d . . . . .
C40 C 0.2246(3) 0.6319(2) 0.7994(2) 0.0296(6) Uani 1 1 d . . . . .
C41 C 0.1695(3) 0.6614(3) 0.8759(2) 0.0337(7) Uani 1 1 d . . . . .
H41 H 0.095398 0.621762 0.931847 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2181(3) 0.7464(3) 0.8739(2) 0.0354(7) Uani 1 1 d . . . . .
C43 C 0.3260(3) 0.8045(3) 0.7903(2) 0.0338(7) Uani 1 1 d . . . . .
H43 H 0.360446 0.863478 0.786810 0.041 Uiso 1 1 calc R U . . .
C44 C 0.3844(3) 0.7777(2) 0.7115(2) 0.0309(6) Uani 1 1 d . . . . .
C45 C 0.4998(3) 0.8455(3) 0.6229(3) 0.0374(7) Uani 1 1 d . . . . .
H45A H 0.574130 0.804854 0.624013 0.056 Uiso 1 1 calc R U . . .
H45B H 0.516265 0.904147 0.632017 0.056 Uiso 1 1 calc R U . . .
H45C H 0.483836 0.871527 0.555079 0.056 Uiso 1 1 calc R U . . .
C46 C 0.1517(4) 0.7770(3) 0.9572(3) 0.0462(9) Uani 1 1 d . . . . .
H46A H 0.064629 0.792823 0.955069 0.069 Uiso 1 1 calc R U . . .
H46B H 0.198663 0.838449 0.943533 0.069 Uiso 1 1 calc R U . . .
H46C H 0.148868 0.719728 1.026985 0.069 Uiso 1 1 calc R U . . .
C47 C 0.1637(3) 0.5390(3) 0.8077(2) 0.0360(7) Uani 1 1 d . . . . .
H47A H 0.156679 0.556119 0.738837 0.054 Uiso 1 1 calc R U . . .
H47B H 0.078551 0.520005 0.859713 0.054 Uiso 1 1 calc R U . . .
H47C H 0.216399 0.480689 0.830105 0.054 Uiso 1 1 calc R U . . .
C48 C 0.1585(3) 0.2402(2) 0.8424(2) 0.0317(6) Uani 1 1 d . . . . .
H48A H 0.189729 0.293162 0.853241 0.048 Uiso 1 1 calc R U . . .
H48B H 0.067486 0.221330 0.881516 0.048 Uiso 1 1 calc R U . . .
H48C H 0.171106 0.267749 0.766966 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C49 1.746(4) . ?
Cl2 C49 1.761(5) . ?
Cl3 C49 1.747(4) . ?
C49 H49 1.0000 . ?
Cl4 C50 1.768(4) . ?
Cl5 C50 1.746(4) . ?
Cl6 C50 1.761(4) . ?
C50 H50 1.0000 . ?
N9 C6 1.352(4) . ?
N9 C7 1.376(4) . ?
N9 C21 1.370(4) . ?
C1 C2 1.395(4) . ?
C1 C6 1.393(4) . ?
C1 C8 1.507(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.415(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(4) . ?
C5 C6 1.398(4) . ?
C5 C22 1.510(4) . ?
C7 C8 1.414(4) . ?
C7 C12 1.372(4) . ?
C8 C9 1.414(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.416(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(4) . ?
C11 C12 1.382(4) . ?
C11 C14 1.556(4) . ?
C12 C13 1.449(4) . ?
C13 C15 1.375(4) . ?
C13 C19 1.405(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.546(4) . ?
C14 C39 1.527(4) . ?
C15 C16 1.434(4) . ?
C16 C17 1.445(4) . ?
C16 C38 1.422(4) . ?
C17 C18 1.436(4) . ?
C17 C35 1.412(4) . ?
C18 C19 1.374(4) . ?
C18 C26 1.543(4) . ?
C19 C20 1.450(4) . ?
C20 C21 1.375(4) . ?
C20 C25 1.380(4) . ?
C21 C22 1.411(4) . ?
C22 C23 1.405(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.416(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.408(4) . ?
C25 C26 1.553(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.527(4) . ?
C27 C28 1.401(4) . ?
C27 C32 1.410(4) . ?
C28 C29 1.399(4) . ?
C28 C48 1.502(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(5) . ?
C30 C31 1.385(5) . ?
C30 C34 1.518(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(4) . ?
C32 C33 1.501(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.375(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.405(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.415(4) . ?
C39 C44 1.398(4) . ?
C40 C41 1.390(4) . ?
C40 C47 1.508(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(5) . ?
C42 C43 1.397(5) . ?
C42 C46 1.512(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(4) . ?
C44 C45 1.512(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
Cl1 C49 Cl2 110.6(2) . . ?
Cl1 C49 Cl3 110.9(2) . . ?
Cl1 C49 H49 108.0 . . ?
Cl2 C49 H49 108.0 . . ?
Cl3 C49 Cl2 111.3(2) . . ?
Cl3 C49 H49 108.0 . . ?
Cl4 C50 H50 108.4 . . ?
Cl5 C50 Cl4 111.2(2) . . ?
Cl5 C50 Cl6 111.3(2) . . ?
Cl5 C50 H50 108.4 . . ?
Cl6 C50 Cl4 108.97(19) . . ?
Cl6 C50 H50 108.4 . . ?
C6 N9 C7 108.1(2) . . ?
C6 N9 C21 108.5(2) . . ?
C21 N9 C7 135.0(2) . . ?
C2 C1 C8 142.2(3) . . ?
C6 C1 C2 112.4(3) . . ?
C6 C1 C8 104.0(2) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 117.2 . . ?
C4 C3 C2 125.6(3) . . ?
C4 C3 H3 117.2 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C22 142.7(3) . . ?
C6 C5 C4 112.1(3) . . ?
C6 C5 C22 103.8(2) . . ?
N9 C6 C1 112.6(3) . . ?
N9 C6 C5 112.2(3) . . ?
C1 C6 C5 132.8(3) . . ?
N9 C7 C8 110.1(2) . . ?
C12 C7 N9 124.9(3) . . ?
C12 C7 C8 124.8(3) . . ?
C7 C8 C1 104.9(2) . . ?
C7 C8 C9 114.5(3) . . ?
C9 C8 C1 140.2(3) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C14 134.5(3) . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 C14 107.4(2) . . ?
C7 C12 C11 120.2(3) . . ?
C7 C12 C13 127.9(3) . . ?
C11 C12 C13 111.4(2) . . ?
C15 C13 C12 109.2(2) . . ?
C15 C13 C19 122.1(3) . . ?
C19 C13 C12 128.1(3) . . ?
C11 C14 H14 106.9 . . ?
C15 C14 C11 101.8(2) . . ?
C15 C14 H14 106.9 . . ?
C39 C14 C11 115.7(2) . . ?
C39 C14 H14 106.9 . . ?
C39 C14 C15 117.9(2) . . ?
C13 C15 C14 109.5(2) . . ?
C13 C15 C16 118.2(3) . . ?
C16 C15 C14 132.3(2) . . ?
C15 C16 C17 119.6(2) . . ?
C38 C16 C15 121.8(3) . . ?
C38 C16 C17 118.7(3) . . ?
C18 C17 C16 119.4(3) . . ?
C35 C17 C16 118.4(3) . . ?
C35 C17 C18 122.1(3) . . ?
C17 C18 C26 132.5(3) . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 C26 109.0(2) . . ?
C13 C19 C20 128.3(3) . . ?
C18 C19 C13 121.7(3) . . ?
C18 C19 C20 109.4(2) . . ?
C21 C20 C19 127.8(3) . . ?
C21 C20 C25 120.1(3) . . ?
C25 C20 C19 111.5(2) . . ?
N9 C21 C20 124.9(3) . . ?
N9 C21 C22 110.1(2) . . ?
C20 C21 C22 124.7(3) . . ?
C21 C22 C5 105.0(2) . . ?
C23 C22 C5 139.8(3) . . ?
C23 C22 C21 114.6(3) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 118.0(3) . . ?
C20 C25 C26 107.1(2) . . ?
C24 C25 C26 134.8(3) . . ?
C18 C26 C25 102.4(2) . . ?
C18 C26 H26 107.2 . . ?
C25 C26 H26 107.2 . . ?
C27 C26 C18 116.7(2) . . ?
C27 C26 C25 115.6(2) . . ?
C27 C26 H26 107.2 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 C32 119.7(3) . . ?
C32 C27 C26 120.1(3) . . ?
C27 C28 C48 122.3(3) . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 C48 118.5(3) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C31 118.3(3) . . ?
C29 C30 C34 120.6(3) . . ?
C31 C30 C34 121.1(3) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.1(3) . . ?
C32 C31 H31 119.0 . . ?
C27 C32 C33 122.7(3) . . ?
C31 C32 C27 118.6(3) . . ?
C31 C32 C33 118.7(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C17 C35 H35 119.4 . . ?
C36 C35 C17 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C16 C38 H38 119.6 . . ?
C37 C38 C16 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C14 120.7(3) . . ?
C44 C39 C14 119.8(3) . . ?
C44 C39 C40 119.5(3) . . ?
C39 C40 C47 122.5(3) . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 C47 118.8(3) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 C40 122.7(3) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 C43 117.8(3) . . ?
C41 C42 C46 120.5(3) . . ?
C43 C42 C46 121.6(3) . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(3) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C43 119.8(3) . . ?
C39 C44 C45 122.1(3) . . ?
C43 C44 C45 118.1(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C28 C48 H48A 109.5 . . ?
C28 C48 H48B 109.5 . . ?
C28 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
N9 C7 C8 C1 5.7(3) . . . . ?
N9 C7 C8 C9 179.5(2) . . . . ?
N9 C7 C12 C11 -178.3(3) . . . . ?
N9 C7 C12 C13 -7.1(5) . . . . ?
N9 C21 C22 C5 -4.7(3) . . . . ?
N9 C21 C22 C23 -178.3(2) . . . . ?
C1 C2 C3 C4 5.0(4) . . . . ?
C1 C8 C9 C10 168.5(3) . . . . ?
C2 C1 C6 N9 -171.3(2) . . . . ?
C2 C1 C6 C5 -10.8(4) . . . . ?
C2 C1 C8 C7 161.7(4) . . . . ?
C2 C1 C8 C9 -9.5(7) . . . . ?
C2 C3 C4 C5 -4.1(4) . . . . ?
C3 C4 C5 C6 -3.2(4) . . . . ?
C3 C4 C5 C22 159.8(4) . . . . ?
C4 C5 C6 N9 172.2(2) . . . . ?
C4 C5 C6 C1 11.6(4) . . . . ?
C4 C5 C22 C21 -162.6(4) . . . . ?
C4 C5 C22 C23 8.3(7) . . . . ?
C5 C22 C23 C24 -169.0(3) . . . . ?
C6 N9 C7 C8 -7.0(3) . . . . ?
C6 N9 C7 C12 166.8(3) . . . . ?
C6 N9 C21 C20 -166.6(3) . . . . ?
C6 N9 C21 C22 6.6(3) . . . . ?
C6 C1 C2 C3 1.6(4) . . . . ?
C6 C1 C8 C7 -2.3(3) . . . . ?
C6 C1 C8 C9 -173.6(4) . . . . ?
C6 C5 C22 C21 1.2(3) . . . . ?
C6 C5 C22 C23 172.1(3) . . . . ?
C7 N9 C6 C1 5.5(3) . . . . ?
C7 N9 C6 C5 -159.2(2) . . . . ?
C7 N9 C21 C20 -23.7(5) . . . . ?
C7 N9 C21 C22 149.5(3) . . . . ?
C7 C8 C9 C10 -2.2(4) . . . . ?
C7 C12 C13 C15 -174.5(3) . . . . ?
C7 C12 C13 C19 -2.8(5) . . . . ?
C8 C1 C2 C3 -161.6(3) . . . . ?
C8 C1 C6 N9 -1.9(3) . . . . ?
C8 C1 C6 C5 158.7(3) . . . . ?
C8 C7 C12 C11 -5.4(4) . . . . ?
C8 C7 C12 C13 165.8(3) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C9 C10 C11 C12 1.9(4) . . . . ?
C9 C10 C11 C14 -175.9(3) . . . . ?
C10 C11 C12 C7 1.3(4) . . . . ?
C10 C11 C12 C13 -171.3(3) . . . . ?
C10 C11 C14 C15 169.7(3) . . . . ?
C10 C11 C14 C39 40.6(5) . . . . ?
C11 C12 C13 C15 -2.7(3) . . . . ?
C11 C12 C13 C19 169.0(3) . . . . ?
C11 C14 C15 C13 6.9(3) . . . . ?
C11 C14 C15 C16 -174.1(3) . . . . ?
C11 C14 C39 C40 72.1(3) . . . . ?
C11 C14 C39 C44 -106.4(3) . . . . ?
C12 C7 C8 C1 -168.1(3) . . . . ?
C12 C7 C8 C9 5.7(4) . . . . ?
C12 C11 C14 C15 -8.3(3) . . . . ?
C12 C11 C14 C39 -137.4(3) . . . . ?
C12 C13 C15 C14 -3.1(3) . . . . ?
C12 C13 C15 C16 177.8(3) . . . . ?
C12 C13 C19 C18 -169.8(3) . . . . ?
C12 C13 C19 C20 0.6(5) . . . . ?
C13 C15 C16 C17 -6.4(4) . . . . ?
C13 C15 C16 C38 173.2(3) . . . . ?
C13 C19 C20 C21 2.0(5) . . . . ?
C13 C19 C20 C25 -168.8(3) . . . . ?
C14 C11 C12 C7 179.7(3) . . . . ?
C14 C11 C12 C13 7.2(3) . . . . ?
C14 C15 C16 C17 174.8(3) . . . . ?
C14 C15 C16 C38 -5.7(5) . . . . ?
C14 C39 C40 C41 179.9(3) . . . . ?
C14 C39 C40 C47 -0.6(4) . . . . ?
C14 C39 C44 C43 -179.7(3) . . . . ?
C14 C39 C44 C45 0.5(4) . . . . ?
C15 C13 C19 C18 0.9(4) . . . . ?
C15 C13 C19 C20 171.4(3) . . . . ?
C15 C14 C39 C40 -48.6(4) . . . . ?
C15 C14 C39 C44 132.8(3) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C15 C16 C17 C35 179.7(3) . . . . ?
C15 C16 C38 C37 -178.4(3) . . . . ?
C16 C17 C18 C19 5.0(4) . . . . ?
C16 C17 C18 C26 -175.9(3) . . . . ?
C16 C17 C35 C36 -0.6(5) . . . . ?
C17 C16 C38 C37 1.1(5) . . . . ?
C17 C18 C19 C13 -6.2(4) . . . . ?
C17 C18 C19 C20 -178.3(3) . . . . ?
C17 C18 C26 C25 175.0(3) . . . . ?
C17 C18 C26 C27 47.7(4) . . . . ?
C17 C35 C36 C37 -0.1(5) . . . . ?
C18 C17 C35 C36 177.8(3) . . . . ?
C18 C19 C20 C21 173.4(3) . . . . ?
C18 C19 C20 C25 2.6(3) . . . . ?
C18 C26 C27 C28 58.1(4) . . . . ?
C18 C26 C27 C32 -122.0(3) . . . . ?
C19 C13 C15 C14 -175.4(3) . . . . ?
C19 C13 C15 C16 5.5(4) . . . . ?
C19 C18 C26 C25 -5.9(3) . . . . ?
C19 C18 C26 C27 -133.2(3) . . . . ?
C19 C20 C21 N9 7.2(5) . . . . ?
C19 C20 C21 C22 -165.0(3) . . . . ?
C19 C20 C25 C24 170.5(3) . . . . ?
C19 C20 C25 C26 -6.3(3) . . . . ?
C20 C21 C22 C5 168.5(3) . . . . ?
C20 C21 C22 C23 -5.1(4) . . . . ?
C20 C25 C26 C18 7.2(3) . . . . ?
C20 C25 C26 C27 135.3(3) . . . . ?
C21 N9 C6 C1 158.8(2) . . . . ?
C21 N9 C6 C5 -5.8(3) . . . . ?
C21 N9 C7 C8 -150.0(3) . . . . ?
C21 N9 C7 C12 23.8(5) . . . . ?
C21 C20 C25 C24 -1.2(4) . . . . ?
C21 C20 C25 C26 -178.0(3) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C5 C6 N9 2.7(3) . . . . ?
C22 C5 C6 C1 -157.8(3) . . . . ?
C22 C23 C24 C25 2.3(4) . . . . ?
C23 C24 C25 C20 -2.4(4) . . . . ?
C23 C24 C25 C26 173.3(3) . . . . ?
C24 C25 C26 C18 -168.8(3) . . . . ?
C24 C25 C26 C27 -40.8(5) . . . . ?
C25 C20 C21 N9 177.4(3) . . . . ?
C25 C20 C21 C22 5.2(4) . . . . ?
C25 C26 C27 C28 -62.4(3) . . . . ?
C25 C26 C27 C32 117.4(3) . . . . ?
C26 C18 C19 C13 174.5(3) . . . . ?
C26 C18 C19 C20 2.4(3) . . . . ?
C26 C27 C28 C29 179.5(3) . . . . ?
C26 C27 C28 C48 -1.1(4) . . . . ?
C26 C27 C32 C31 178.5(3) . . . . ?
C26 C27 C32 C33 -2.0(4) . . . . ?
C27 C28 C29 C30 2.2(4) . . . . ?
C28 C27 C32 C31 -1.7(4) . . . . ?
C28 C27 C32 C33 177.9(3) . . . . ?
C28 C29 C30 C31 -1.8(5) . . . . ?
C28 C29 C30 C34 179.0(3) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C31 C32 C27 2.1(5) . . . . ?
C30 C31 C32 C33 -177.4(3) . . . . ?
C32 C27 C28 C29 -0.4(4) . . . . ?
C32 C27 C28 C48 179.0(3) . . . . ?
C34 C30 C31 C32 178.8(3) . . . . ?
C35 C17 C18 C19 -173.4(3) . . . . ?
C35 C17 C18 C26 5.7(5) . . . . ?
C35 C36 C37 C38 1.3(5) . . . . ?
C36 C37 C38 C16 -1.9(5) . . . . ?
C38 C16 C17 C18 -178.4(3) . . . . ?
C38 C16 C17 C35 0.1(4) . . . . ?
C39 C14 C15 C13 134.6(3) . . . . ?
C39 C14 C15 C16 -46.4(4) . . . . ?
C39 C40 C41 C42 0.3(5) . . . . ?
C40 C39 C44 C43 1.7(4) . . . . ?
C40 C39 C44 C45 -178.1(3) . . . . ?
C40 C41 C42 C43 0.8(5) . . . . ?
C40 C41 C42 C46 178.0(3) . . . . ?
C41 C42 C43 C44 -0.7(5) . . . . ?
C42 C43 C44 C39 -0.6(5) . . . . ?
C42 C43 C44 C45 179.2(3) . . . . ?
C44 C39 C40 C41 -1.5(4) . . . . ?
C44 C39 C40 C47 178.0(3) . . . . ?
C46 C42 C43 C44 -177.8(3) . . . . ?
C47 C40 C41 C42 -179.3(3) . . . . ?
C48 C28 C29 C30 -177.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.718
_oxdiff_exptl_absorpt_empirical_full_min 0.631
