# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_xc-bp
_database_code_depnum_ccdc_archive 'CCDC 2106875'
loop_
_audit_author_name
_audit_author_address
'Xiancheng Nie'
;university of science and technology of china
China
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2020-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C43 H30 N2 O'
_chemical_formula_sum            'C43 H30 N2 O'
_chemical_formula_weight         590.69
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2621(2)
_cell_length_b                   9.4236(3)
_cell_length_c                   18.3097(5)
_cell_angle_alpha                79.048(2)
_cell_angle_beta                 84.422(2)
_cell_angle_gamma                85.150(2)
_cell_volume                     1558.00(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6482
_cell_measurement_temperature    291(2)
_cell_measurement_theta_min      4.7820
_cell_measurement_theta_max      70.0720
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_min  0.87388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10276
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.004
_diffrn_reflns_theta_min         4.791
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5092
_reflns_number_total             5729
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)'
_computing_data_collection       
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)'
_computing_data_reduction        
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.029
_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)+(0.0536P)²+0.2532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C36(H36), C12(H12), C35(H35), C26(H26), C33(H33), C18(H18), C2(H2),
 C17(H17), C15(H15), C14(H14), C9(H9), C5(H5), C10(H10), C20(H20), C3(H3),
 C30(H30), C4(H4), C27(H27), C39(H39), C28(H28), C43(H43), C24(H24), C29(H29),
 C23(H23), C21(H21), C40(H40), C42(H42), C22(H22), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.79239(12) 0.62607(14) 0.02595(6) 0.0694(3) Uani 1 1 d . . . . .
N1 N 0.38974(12) 0.65403(11) 0.32273(6) 0.0463(3) Uani 1 1 d . . . . .
N2 N 0.21619(13) -0.13679(12) 0.75389(6) 0.0523(3) Uani 1 1 d . . . . .
C31 C 0.49731(14) 0.66569(12) 0.26101(7) 0.0420(3) Uani 1 1 d . . . . .
C6 C 0.25248(13) 0.72373(13) 0.42182(7) 0.0416(3) Uani 1 1 d . . . . .
C25 C 0.32755(14) -0.17266(13) 0.80343(7) 0.0426(3) Uani 1 1 d . . . . .
C1 C 0.31419(13) 0.77125(13) 0.34902(7) 0.0419(3) Uani 1 1 d . . . . .
C34 C 0.70925(14) 0.68651(13) 0.14185(7) 0.0427(3) Uani 1 1 d . . . . .
C8 C 0.37754(15) 0.53201(13) 0.37890(7) 0.0444(3) Uani 1 1 d . . . . .
C13 C 0.28699(14) 0.20249(13) 0.56822(7) 0.0431(3) Uani 1 1 d . . . . .
C7 C 0.29013(13) 0.56923(13) 0.44022(7) 0.0414(3) Uani 1 1 d . . . . .
C32 C 0.45701(14) 0.69958(14) 0.18854(7) 0.0456(3) Uani 1 1 d . . . . .
H32 H 0.3593 0.7165 0.1797 0.055 Uiso 1 1 calc R . . . .
C36 C 0.64319(15) 0.64301(14) 0.27399(7) 0.0460(3) Uani 1 1 d . . . . .
H36 H 0.6701 0.6195 0.3227 0.055 Uiso 1 1 calc R . . . .
C12 C 0.25828(14) 0.46179(14) 0.50230(7) 0.0438(3) Uani 1 1 d . . . . .
H12 H 0.1991 0.4849 0.5430 0.053 Uiso 1 1 calc R . . . .
C35 C 0.74867(14) 0.65513(14) 0.21494(7) 0.0453(3) Uani 1 1 d . . . . .
H35 H 0.8464 0.6423 0.2240 0.054 Uiso 1 1 calc R . . . .
C38 C 0.95891(15) 0.75393(14) 0.07286(7) 0.0473(3) Uani 1 1 d . . . . .
C11 C 0.31522(14) 0.32048(13) 0.50311(7) 0.0442(3) Uani 1 1 d . . . . .
C19 C 0.10986(14) -0.23568(13) 0.75194(7) 0.0450(3) Uani 1 1 d . . . . .
C26 C 0.39477(15) -0.06210(14) 0.82421(7) 0.0477(3) Uani 1 1 d . . . . .
H26 H 0.3641 0.0339 0.8068 0.057 Uiso 1 1 calc R . . . .
C16 C 0.23899(14) -0.02244(14) 0.69102(7) 0.0456(3) Uani 1 1 d . . . . .
C33 C 0.56276(14) 0.70808(14) 0.12952(7) 0.0453(3) Uani 1 1 d . . . . .
H33 H 0.5355 0.7285 0.0809 0.054 Uiso 1 1 calc R . . . .
C18 C 0.39616(15) 0.09566(14) 0.58928(7) 0.0469(3) Uani 1 1 d . . . . .
H18 H 0.4866 0.0990 0.5623 0.056 Uiso 1 1 calc R . . . .
C37 C 0.81937(15) 0.68427(14) 0.07672(7) 0.0477(3) Uani 1 1 d . . . . .
C2 C 0.30154(14) 0.91565(14) 0.31417(8) 0.0490(3) Uani 1 1 d . . . . .
H2 H 0.3402 0.9453 0.2654 0.059 Uiso 1 1 calc R . . . .
C17 C 0.37268(15) -0.01524(14) 0.64956(7) 0.0476(3) Uani 1 1 d . . . . .
H17 H 0.4471 -0.0856 0.6624 0.057 Uiso 1 1 calc R . . . .
C15 C 0.12926(14) 0.08322(15) 0.67128(8) 0.0510(3) Uani 1 1 d . . . . .
H15 H 0.0394 0.0800 0.6988 0.061 Uiso 1 1 calc R . . . .
C14 C 0.15328(14) 0.19391(15) 0.61044(8) 0.0492(3) Uani 1 1 d . . . . .
H14 H 0.0786 0.2639 0.5976 0.059 Uiso 1 1 calc R . . . .
C9 C 0.43558(17) 0.39168(14) 0.37850(8) 0.0550(4) Uani 1 1 d . . . . .
H9 H 0.4940 0.3680 0.3377 0.066 Uiso 1 1 calc R . . . .
C5 C 0.17981(15) 0.82521(15) 0.46098(8) 0.0515(3) Uani 1 1 d . . . . .
H5 H 0.1381 0.7962 0.5092 0.062 Uiso 1 1 calc R . . . .
C10 C 0.40337(17) 0.28860(14) 0.44081(8) 0.0541(3) Uani 1 1 d . . . . .
H10 H 0.4417 0.1939 0.4416 0.065 Uiso 1 1 calc R . . . .
C20 C 0.08380(17) -0.27502(16) 0.68574(8) 0.0557(3) Uani 1 1 d . . . . .
H20 H 0.1389 -0.2393 0.6419 0.067 Uiso 1 1 calc R . . . .
C3 C 0.22942(15) 1.01329(15) 0.35469(9) 0.0551(3) Uani 1 1 d . . . . .
H3 H 0.2201 1.1108 0.3328 0.066 Uiso 1 1 calc R . . . .
C30 C 0.37460(17) -0.31460(15) 0.83108(8) 0.0564(4) Uani 1 1 d . . . . .
H30 H 0.3311 -0.3906 0.8180 0.068 Uiso 1 1 calc R . . . .
C4 C 0.17037(16) 0.96930(16) 0.42738(9) 0.0579(4) Uani 1 1 d . . . . .
H4 H 0.1239 1.0378 0.4537 0.070 Uiso 1 1 calc R . . . .
C27 C 0.50648(16) -0.09337(16) 0.87039(8) 0.0545(3) Uani 1 1 d . . . . .
H27 H 0.5510 -0.0180 0.8834 0.065 Uiso 1 1 calc R . . . .
C39 C 1.07546(17) 0.70933(18) 0.02678(8) 0.0589(4) Uani 1 1 d . . . . .
H39 H 1.0681 0.6307 0.0037 0.071 Uiso 1 1 calc R . . . .
C28 C 0.55329(16) -0.23427(17) 0.89757(8) 0.0580(4) Uani 1 1 d . . . . .
H28 H 0.6291 -0.2548 0.9286 0.070 Uiso 1 1 calc R . . . .
C43 C 0.97302(17) 0.86952(17) 0.10779(9) 0.0603(4) Uani 1 1 d . . . . .
H43 H 0.8972 0.8985 0.1400 0.072 Uiso 1 1 calc R . . . .
C24 C 0.02864(17) -0.29269(16) 0.81695(9) 0.0592(4) Uani 1 1 d . . . . .
H24 H 0.0457 -0.2683 0.8621 0.071 Uiso 1 1 calc R . . . .
C29 C 0.48586(19) -0.34373(17) 0.87797(9) 0.0636(4) Uani 1 1 d . . . . .
H29 H 0.5155 -0.4395 0.8966 0.076 Uiso 1 1 calc R . . . .
C23 C -0.07789(18) -0.38604(19) 0.81465(12) 0.0739(5) Uani 1 1 d . . . . .
H23 H -0.1320 -0.4242 0.8584 0.089 Uiso 1 1 calc R . . . .
C21 C -0.0241(2) -0.36751(17) 0.68441(11) 0.0709(5) Uani 1 1 d . . . . .
H21 H -0.0421 -0.3922 0.6395 0.085 Uiso 1 1 calc R . . . .
C40 C 1.20145(18) 0.7807(2) 0.01508(9) 0.0736(5) Uani 1 1 d . . . . .
H40 H 1.2796 0.7492 -0.0151 0.088 Uiso 1 1 calc R . . . .
C42 C 1.0997(2) 0.9422(2) 0.09493(11) 0.0734(5) Uani 1 1 d . . . . .
H42 H 1.1085 1.0203 0.1181 0.088 Uiso 1 1 calc R . . . .
C22 C -0.10437(18) -0.42277(18) 0.74848(13) 0.0780(5) Uani 1 1 d . . . . .
H22 H -0.1766 -0.4849 0.7473 0.094 Uiso 1 1 calc R . . . .
C41 C 1.21190(19) 0.8985(2) 0.04796(10) 0.0764(5) Uani 1 1 d . . . . .
H41 H 1.2958 0.9490 0.0383 0.092 Uiso 1 1 calc R . . . .


_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
O1 C37 1.2204(17) . ?
N1 C31 1.4262(16) . ?
N1 C1 1.3955(16) . ?
N1 C8 1.3938(16) . ?
N2 C25 1.4169(17) . ?
N2 C19 1.4192(16) . ?
N2 C16 1.4320(16) . ?
C31 C32 1.3846(18) . ?
C31 C36 1.3864(19) . ?
C6 C1 1.4043(17) . ?
C6 C7 1.4510(17) . ?
C6 C5 1.3927(18) . ?
C25 C26 1.3872(18) . ?
C25 C30 1.3865(18) . ?
C1 C2 1.3893(17) . ?
C34 C35 1.3920(18) . ?
C34 C33 1.3887(19) . ?
C34 C37 1.4941(17) . ?
C8 C7 1.4014(17) . ?
C8 C9 1.3859(18) . ?
C13 C11 1.4869(17) . ?
C13 C18 1.3931(18) . ?
C13 C14 1.3946(19) . ?
C7 C12 1.3973(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.3814(18) . ?
C36 H36 0.9300 . ?
C36 C35 1.3796(18) . ?
C12 H12 0.9300 . ?
C12 C11 1.3881(18) . ?
C35 H35 0.9300 . ?
C38 C37 1.488(2) . ?
C38 C39 1.3909(19) . ?
C38 C43 1.385(2) . ?
C11 C10 1.4020(19) . ?
C19 C20 1.381(2) . ?
C19 C24 1.3867(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(2) . ?
C16 C17 1.3878(19) . ?
C16 C15 1.3851(19) . ?
C33 H33 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.3824(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(2) . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.3884(18) . ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.3769(19) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(2) . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.386(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(2) . ?
C30 H30 0.9300 . ?
C30 C29 1.382(2) . ?
C4 H4 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.376(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(2) . ?
C43 H43 0.9300 . ?
C43 C42 1.386(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.385(2) . ?
C29 H29 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.371(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.374(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.370(3) . ?
C22 H22 0.9300 . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C31 124.83(10) . . ?
C8 N1 C31 124.25(10) . . ?
C8 N1 C1 108.06(10) . . ?
C25 N2 C19 120.98(10) . . ?
C25 N2 C16 117.59(10) . . ?
C19 N2 C16 118.56(10) . . ?
C32 C31 N1 120.50(12) . . ?
C32 C31 C36 119.98(12) . . ?
C36 C31 N1 119.52(11) . . ?
C1 C6 C7 106.77(10) . . ?
C5 C6 C1 118.91(12) . . ?
C5 C6 C7 134.22(12) . . ?
C26 C25 N2 119.11(11) . . ?
C30 C25 N2 122.58(12) . . ?
C30 C25 C26 118.29(12) . . ?
N1 C1 C6 109.11(10) . . ?
C2 C1 N1 128.80(12) . . ?
C2 C1 C6 122.04(12) . . ?
C35 C34 C37 121.65(12) . . ?
C33 C34 C35 119.01(12) . . ?
C33 C34 C37 119.10(11) . . ?
N1 C8 C7 109.38(11) . . ?
C9 C8 N1 128.78(12) . . ?
C9 C8 C7 121.83(11) . . ?
C18 C13 C11 120.13(12) . . ?
C18 C13 C14 117.54(11) . . ?
C14 C13 C11 122.33(12) . . ?
C8 C7 C6 106.61(10) . . ?
C12 C7 C6 134.08(12) . . ?
C12 C7 C8 119.31(11) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.61(12) . . ?
C33 C32 H32 120.2 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.26(12) . . ?
C35 C36 H36 119.9 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.83(12) . . ?
C11 C12 H12 120.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.21(12) . . ?
C36 C35 H35 119.9 . . ?
C39 C38 C37 118.26(13) . . ?
C43 C38 C37 122.58(12) . . ?
C43 C38 C39 118.90(14) . . ?
C12 C11 C13 122.08(12) . . ?
C12 C11 C10 118.85(11) . . ?
C10 C11 C13 119.07(12) . . ?
C20 C19 N2 121.03(12) . . ?
C20 C19 C24 118.95(13) . . ?
C24 C19 N2 120.02(12) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.52(12) . . ?
C27 C26 H26 119.7 . . ?
C17 C16 N2 120.15(12) . . ?
C15 C16 N2 120.75(12) . . ?
C15 C16 C17 119.10(12) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 120.90(12) . . ?
C32 C33 H33 119.5 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.27(12) . . ?
C17 C18 H18 119.4 . . ?
O1 C37 C34 118.97(13) . . ?
O1 C37 C38 120.24(12) . . ?
C38 C37 C34 120.78(11) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.48(13) . . ?
C3 C2 H2 121.3 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.54(12) . . ?
C18 C17 H17 119.7 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.09(13) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.46(12) . . ?
C15 C14 H14 119.3 . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.45(12) . . ?
C10 C9 H9 121.3 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.27(13) . . ?
C4 C5 H5 120.4 . . ?
C11 C10 H10 118.6 . . ?
C9 C10 C11 122.72(12) . . ?
C9 C10 H10 118.6 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.25(15) . . ?
C21 C20 H20 119.9 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.48(13) . . ?
C4 C3 H3 119.3 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.30(13) . . ?
C29 C30 H30 119.8 . . ?
C5 C4 C3 120.77(13) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.09(13) . . ?
C28 C27 H27 119.5 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.46(16) . . ?
C40 C39 H39 119.8 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.55(14) . . ?
C29 C28 H28 120.7 . . ?
C38 C43 H43 119.9 . . ?
C38 C43 C42 120.29(15) . . ?
C42 C43 H43 119.9 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 119.98(16) . . ?
C23 C24 H24 120.0 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.24(14) . . ?
C28 C29 H29 119.4 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.62(16) . . ?
C22 C23 H23 119.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.59(17) . . ?
C22 C21 H21 119.7 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.97(16) . . ?
C41 C40 H40 120.0 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.83(17) . . ?
C41 C42 H42 120.1 . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.59(15) . . ?
C21 C22 H22 120.2 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.49(16) . . ?
C42 C41 H41 119.8 . . ?

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 C31 C32 C33 -178.97(11) . . . . ?
N1 C31 C36 C35 -179.43(11) . . . . ?
N1 C1 C2 C3 -175.01(13) . . . . ?
N1 C8 C7 C6 -2.71(14) . . . . ?
N1 C8 C7 C12 177.55(11) . . . . ?
N1 C8 C9 C10 -177.92(14) . . . . ?
N2 C25 C26 C27 -177.94(12) . . . . ?
N2 C25 C30 C29 178.56(14) . . . . ?
N2 C19 C20 C21 -177.60(14) . . . . ?
N2 C19 C24 C23 178.20(14) . . . . ?
N2 C16 C17 C18 -179.29(12) . . . . ?
N2 C16 C15 C14 179.62(12) . . . . ?
C31 N1 C1 C6 -162.03(12) . . . . ?
C31 N1 C1 C2 15.3(2) . . . . ?
C31 N1 C8 C7 163.68(12) . . . . ?
C31 N1 C8 C9 -17.8(2) . . . . ?
C31 C32 C33 C34 -1.55(19) . . . . ?
C31 C36 C35 C34 -1.68(19) . . . . ?
C6 C1 C2 C3 2.1(2) . . . . ?
C6 C7 C12 C11 -178.59(13) . . . . ?
C6 C5 C4 C3 1.5(2) . . . . ?
C25 N2 C19 C20 -126.65(14) . . . . ?
C25 N2 C19 C24 54.35(19) . . . . ?
C25 N2 C16 C17 43.84(18) . . . . ?
C25 N2 C16 C15 -135.34(14) . . . . ?
C25 C26 C27 C28 -0.6(2) . . . . ?
C25 C30 C29 C28 -0.8(3) . . . . ?
C1 N1 C31 C32 -77.09(16) . . . . ?
C1 N1 C31 C36 102.82(15) . . . . ?
C1 N1 C8 C7 2.07(15) . . . . ?
C1 N1 C8 C9 -179.40(14) . . . . ?
C1 C6 C7 C8 2.32(14) . . . . ?
C1 C6 C7 C12 -178.00(14) . . . . ?
C1 C6 C5 C4 0.0(2) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C8 N1 C31 C32 124.35(14) . . . . ?
C8 N1 C31 C36 -55.74(17) . . . . ?
C8 N1 C1 C6 -0.56(14) . . . . ?
C8 N1 C1 C2 176.81(13) . . . . ?
C8 C7 C12 C11 1.06(19) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C13 C11 C10 C9 -179.59(14) . . . . ?
C13 C18 C17 C16 -0.3(2) . . . . ?
C7 C6 C1 N1 -1.10(14) . . . . ?
C7 C6 C1 C2 -178.68(12) . . . . ?
C7 C6 C5 C4 175.82(14) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C7 C12 C11 C13 178.90(12) . . . . ?
C7 C12 C11 C10 -0.40(19) . . . . ?
C32 C31 C36 C35 0.49(19) . . . . ?
C36 C31 C32 C33 1.12(18) . . . . ?
C12 C11 C10 C9 -0.3(2) . . . . ?
C35 C34 C33 C32 0.38(19) . . . . ?
C35 C34 C37 O1 135.63(14) . . . . ?
C35 C34 C37 C38 -45.40(17) . . . . ?
C38 C39 C40 C41 -1.2(3) . . . . ?
C38 C43 C42 C41 -0.6(3) . . . . ?
C11 C13 C18 C17 -179.96(12) . . . . ?
C11 C13 C14 C15 -179.70(12) . . . . ?
C19 N2 C25 C26 -156.60(13) . . . . ?
C19 N2 C25 C30 24.7(2) . . . . ?
C19 N2 C16 C17 -117.19(14) . . . . ?
C19 N2 C16 C15 63.63(18) . . . . ?
C19 C20 C21 C22 -1.1(2) . . . . ?
C19 C24 C23 C22 -0.1(2) . . . . ?
C26 C25 C30 C29 -0.1(2) . . . . ?
C26 C27 C28 C29 -0.3(2) . . . . ?
C16 N2 C25 C26 42.85(18) . . . . ?
C16 N2 C25 C30 -135.82(14) . . . . ?
C16 N2 C19 C20 33.7(2) . . . . ?
C16 N2 C19 C24 -145.29(14) . . . . ?
C16 C15 C14 C13 -0.4(2) . . . . ?
C33 C34 C35 C36 1.24(19) . . . . ?
C33 C34 C37 O1 -38.71(18) . . . . ?
C33 C34 C37 C38 140.26(13) . . . . ?
C18 C13 C11 C12 -142.62(13) . . . . ?
C18 C13 C11 C10 36.69(18) . . . . ?
C18 C13 C14 C15 0.0(2) . . . . ?
C37 C34 C35 C36 -173.11(12) . . . . ?
C37 C34 C33 C32 174.87(12) . . . . ?
C37 C38 C39 C40 173.03(14) . . . . ?
C37 C38 C43 C42 -171.89(14) . . . . ?
C2 C3 C4 C5 -1.2(2) . . . . ?
C17 C16 C15 C14 0.4(2) . . . . ?
C15 C16 C17 C18 -0.1(2) . . . . ?
C14 C13 C11 C12 37.07(19) . . . . ?
C14 C13 C11 C10 -143.63(14) . . . . ?
C14 C13 C18 C17 0.34(19) . . . . ?
C9 C8 C7 C6 178.64(13) . . . . ?
C9 C8 C7 C12 -1.1(2) . . . . ?
C5 C6 C1 N1 175.78(12) . . . . ?
C5 C6 C1 C2 -1.80(19) . . . . ?
C5 C6 C7 C8 -173.87(15) . . . . ?
C5 C6 C7 C12 5.8(3) . . . . ?
C20 C19 C24 C23 -0.8(2) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C30 C25 C26 C27 0.8(2) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C39 C38 C37 O1 -22.5(2) . . . . ?
C39 C38 C37 C34 158.59(12) . . . . ?
C39 C38 C43 C42 2.1(2) . . . . ?
C39 C40 C41 C42 2.7(3) . . . . ?
C43 C38 C37 O1 151.55(15) . . . . ?
C43 C38 C37 C34 -27.40(19) . . . . ?
C43 C38 C39 C40 -1.2(2) . . . . ?
C43 C42 C41 C40 -1.8(3) . . . . ?
C24 C19 C20 C21 1.4(2) . . . . ?
C24 C23 C22 C21 0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xc-cn
_database_code_depnum_ccdc_archive 'CCDC 2106876'
loop_
_audit_author_name
_audit_author_address
'Xiancheng Nie'
;university of science and technology of china
China
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2020-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C H2 Cl2, C44 H29 N3 O'
_chemical_formula_sum            'C45 H31 Cl2 N3 O'
_chemical_formula_weight         700.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2O2
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'
O O 0.0492 0.0322 '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                   10.6466(4)
_cell_length_b                   12.5874(5)
_cell_length_c                   14.0045(5)
_cell_angle_alpha                89.721(3)
_cell_angle_beta                 81.936(3)
_cell_angle_gamma                72.136(3)
_cell_volume                     1767.20(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5744
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      70.0280
_cell_measurement_theta_min      4.4000
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12116
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.994
_diffrn_reflns_theta_min         3.692
_diffrn_ambient_temperature      291(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00  -9.00   1.00    8.00    --  -40.80 -19.00   0.00  110
  2  ω    -64.00  30.00   1.00    8.00    --  -40.80  38.00-180.00   94
  3  ω   -127.00 -49.00   1.00    8.00    --  -40.80 178.00-180.00   78
  4  ω     89.00 117.00   1.00    8.00    --   40.80 178.00  90.00   28
  5  ω     22.00 105.00   1.00   16.00    --   99.68 -94.00  90.00   83
  6  ω     71.00 169.00   1.00   16.00    --   99.68  30.00-150.00   98
  7  ω     26.00 114.00   1.00   16.00    --   99.68 -77.00 120.00   88
  8  ω     31.00 111.00   1.00   16.00    --   99.68-125.00  60.00   80
  9  ω     33.00  92.00   1.00   16.00    --   99.68-125.00   0.00   59
 10  ω     97.00 170.00   1.00   16.00    --   99.68  61.00-120.00   73
 11  ω     71.00 116.00   1.00   16.00    --   99.68-125.00 -60.00   45
 12  ω    108.00 175.00   1.00   16.00    --   99.68  30.00 -60.00   67
 13  ω     30.00 108.00   1.00   16.00    --   99.68 -45.00-180.00   78
 14  ω     97.00 122.00   1.00   16.00    --   99.68 125.00 120.00   25
 15  ω     91.00 116.00   1.00   16.00    --   99.68 -45.00 -60.00   25
 16  ω     35.00  62.00   1.00   16.00    --   99.68 -45.00 -60.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0672672000
_diffrn_orient_matrix_UB_12      -0.0187652000
_diffrn_orient_matrix_UB_13      0.1006632000
_diffrn_orient_matrix_UB_21      0.0515973000
_diffrn_orient_matrix_UB_22      -0.1271600000
_diffrn_orient_matrix_UB_23      -0.0215152000
_diffrn_orient_matrix_UB_31      0.1281705000
_diffrn_orient_matrix_UB_32      -0.0063562000
_diffrn_orient_matrix_UB_33      0.0420508000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5212
_reflns_number_total             6520
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.036
_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)+(0.0748P)²+0.5852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1519
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C20(H20), C15(H15), C21(H21), C14(H14), C3(H3), C2(H2), C18(H18),
 C44(H44), C27(H27), C23(H23), C38(H38), C17(H17), C24(H24), C11(H11), C8(H8),
 C28(H28), C34(H34), C40(H40), C30(H30), C31(H31), C43(H43), C9(H9), C10(H10),
 C37(H37), C41(H41), C42(H42), C36(H36), C35(H35)
;
_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
Cl2 Cl 0.96437(8) -0.10015(7) 0.38951(6) 0.0848(3) Uani 1 1 d . . . . .
Cl1 Cl 0.75887(13) 0.09161(10) 0.34137(13) 0.1572(6) Uani 1 1 d . . . . .
N1 N 0.38679(18) 0.20512(14) 0.36374(12) 0.0427(4) Uani 1 1 d . . . . .
O1 O 0.3783(2) 0.38709(16) 0.78778(12) 0.0714(5) Uani 1 1 d . . . . .
N2 N 0.8434(2) 0.43744(17) -0.22618(12) 0.0509(5) Uani 1 1 d . . . . .
C6 C 0.4851(2) 0.17967(16) 0.20603(14) 0.0390(4) Uani 1 1 d . . . . .
C13 C 0.6652(2) 0.33200(17) 0.03080(13) 0.0395(4) Uani 1 1 d . . . . .
C19 C 0.3681(2) 0.23453(17) 0.46360(14) 0.0413(4) Uani 1 1 d . . . . .
C1 C 0.46009(19) 0.24745(16) 0.29038(13) 0.0387(4) Uani 1 1 d . . . . .
C12 C 0.3665(2) 0.10967(17) 0.32566(15) 0.0425(4) Uani 1 1 d . . . . .
C4 C 0.5993(2) 0.29785(17) 0.12129(13) 0.0395(4) Uani 1 1 d . . . . .
C39 C 0.8287(2) 0.40330(17) -0.31866(14) 0.0441(5) Uani 1 1 d . . . . .
C5 C 0.5537(2) 0.20562(17) 0.12169(14) 0.0409(4) Uani 1 1 d . . . . .
H5 H 0.5689 0.1613 0.0657 0.049 Uiso 1 1 calc R . . . .
C33 C 0.9113(2) 0.51691(18) -0.21451(14) 0.0433(5) Uani 1 1 d . . . . .
C20 C 0.3232(2) 0.34541(17) 0.49767(14) 0.0451(5) Uani 1 1 d . . . . .
H20 H 0.3003 0.4028 0.4551 0.054 Uiso 1 1 calc R . . . .
C15 C 0.7072(2) 0.47822(18) -0.06923(14) 0.0440(5) Uani 1 1 d . . . . .
H15 H 0.6952 0.5538 -0.0778 0.053 Uiso 1 1 calc R . . . .
C16 C 0.7815(2) 0.40105(18) -0.14112(14) 0.0436(5) Uani 1 1 d . . . . .
C7 C 0.4268(2) 0.09132(17) 0.22894(14) 0.0416(4) Uani 1 1 d . . . . .
C21 C 0.3128(2) 0.36970(17) 0.59528(15) 0.0467(5) Uani 1 1 d . . . . .
H21 H 0.2860 0.4439 0.6175 0.056 Uiso 1 1 calc R . . . .
C26 C 0.2793(2) 0.24936(17) 0.84010(14) 0.0440(5) Uani 1 1 d . . . . .
C14 C 0.6503(2) 0.44426(17) 0.01581(14) 0.0413(4) Uani 1 1 d . . . . .
H14 H 0.6011 0.4975 0.0638 0.050 Uiso 1 1 calc R . . . .
C3 C 0.5775(2) 0.36127(17) 0.20798(14) 0.0437(5) Uani 1 1 d . . . . .
H3 H 0.6105 0.4217 0.2084 0.052 Uiso 1 1 calc R . . . .
C22 C 0.3416(2) 0.28526(17) 0.66061(14) 0.0427(5) Uani 1 1 d . . . . .
C2 C 0.5092(2) 0.33739(17) 0.29234(14) 0.0437(5) Uani 1 1 d . . . . .
H2 H 0.4964 0.3803 0.3488 0.052 Uiso 1 1 calc R . . . .
C25 C 0.3364(2) 0.31286(18) 0.76455(15) 0.0466(5) Uani 1 1 d . . . . .
C18 C 0.7404(2) 0.25502(18) -0.04285(15) 0.0478(5) Uani 1 1 d . . . . .
H18 H 0.7521 0.1794 -0.0347 0.057 Uiso 1 1 calc R . . . .
C29 C 0.1696(2) 0.14052(19) 0.98572(16) 0.0511(5) Uani 1 1 d . . . . .
C44 C 0.7160(2) 0.3768(2) -0.33436(17) 0.0530(5) Uani 1 1 d . . . . .
H44 H 0.6483 0.3811 -0.2834 0.064 Uiso 1 1 calc R . . . .
C27 C 0.3067(2) 0.25491(19) 0.93383(15) 0.0499(5) Uani 1 1 d . . . . .
H27 H 0.3629 0.2949 0.9475 0.060 Uiso 1 1 calc R . . . .
C23 C 0.3825(2) 0.17509(18) 0.62576(15) 0.0501(5) Uani 1 1 d . . . . .
H23 H 0.3995 0.1175 0.6687 0.060 Uiso 1 1 calc R . . . .
C38 C 0.8878(2) 0.6134(2) -0.26622(16) 0.0522(5) Uani 1 1 d . . . . .
H38 H 0.8264 0.6275 -0.3094 0.063 Uiso 1 1 calc R . . . .
C17 C 0.7979(2) 0.28838(19) -0.12750(15) 0.0495(5) Uani 1 1 d . . . . .
H17 H 0.8477 0.2354 -0.1755 0.059 Uiso 1 1 calc R . . . .
C24 C 0.3978(2) 0.15034(18) 0.52887(15) 0.0514(5) Uani 1 1 d . . . . .
H24 H 0.4286 0.0761 0.5065 0.062 Uiso 1 1 calc R . . . .
N3 N 0.0655(3) 0.0365(2) 1.11804(17) 0.0794(7) Uani 1 1 d . . . . .
C11 C 0.2963(2) 0.0407(2) 0.36857(17) 0.0533(5) Uani 1 1 d . . . . .
H11 H 0.2524 0.0551 0.4316 0.064 Uiso 1 1 calc R . . . .
C8 C 0.4226(2) -0.00081(19) 0.17588(16) 0.0521(5) Uani 1 1 d . . . . .
H8 H 0.4633 -0.0143 0.1120 0.063 Uiso 1 1 calc R . . . .
C28 C 0.2516(3) 0.2018(2) 1.00665(16) 0.0547(6) Uani 1 1 d . . . . .
H28 H 0.2691 0.2070 1.0694 0.066 Uiso 1 1 calc R . . . .
C34 C 0.9993(2) 0.4996(2) -0.14816(18) 0.0586(6) Uani 1 1 d . . . . .
H34 H 1.0141 0.4362 -0.1117 0.070 Uiso 1 1 calc R . . . .
C40 C 0.9287(3) 0.3961(2) -0.39655(16) 0.0554(6) Uani 1 1 d . . . . .
H40 H 1.0057 0.4123 -0.3872 0.066 Uiso 1 1 calc R . . . .
C30 C 0.1414(3) 0.1345(2) 0.89271(17) 0.0598(6) Uani 1 1 d . . . . .
H30 H 0.0863 0.0937 0.8788 0.072 Uiso 1 1 calc R . . . .
C31 C 0.1958(3) 0.1896(2) 0.82090(16) 0.0561(6) Uani 1 1 d . . . . .
H31 H 0.1760 0.1865 0.7586 0.067 Uiso 1 1 calc R . . . .
C43 C 0.7042(3) 0.3439(2) -0.4263(2) 0.0655(7) Uani 1 1 d . . . . .
H43 H 0.6288 0.3254 -0.4362 0.079 Uiso 1 1 calc R . . . .
C9 C 0.3577(3) -0.0713(2) 0.21939(19) 0.0605(6) Uani 1 1 d . . . . .
H9 H 0.3563 -0.1339 0.1851 0.073 Uiso 1 1 calc R . . . .
C10 C 0.2941(3) -0.0499(2) 0.31416(19) 0.0605(6) Uani 1 1 d . . . . .
H10 H 0.2490 -0.0977 0.3417 0.073 Uiso 1 1 calc R . . . .
C32 C 0.1119(3) 0.0829(2) 1.06030(18) 0.0610(6) Uani 1 1 d . . . . .
C37 C 0.9554(3) 0.6888(2) -0.25377(18) 0.0623(6) Uani 1 1 d . . . . .
H37 H 0.9402 0.7529 -0.2895 0.075 Uiso 1 1 calc R . . . .
C41 C 0.9133(3) 0.3650(2) -0.48712(17) 0.0695(8) Uani 1 1 d . . . . .
H41 H 0.9797 0.3619 -0.5388 0.083 Uiso 1 1 calc R . . . .
C42 C 0.8021(4) 0.3384(2) -0.50274(18) 0.0724(8) Uani 1 1 d . . . . .
H42 H 0.7931 0.3169 -0.5642 0.087 Uiso 1 1 calc R . . . .
C36 C 1.0448(3) 0.6704(2) -0.1893(2) 0.0679(7) Uani 1 1 d . . . . .
H36 H 1.0910 0.7209 -0.1818 0.082 Uiso 1 1 calc R . . . .
C35 C 1.0652(3) 0.5761(3) -0.1358(2) 0.0709(7) Uani 1 1 d . . . . .
H35 H 1.1241 0.5639 -0.0907 0.085 Uiso 1 1 calc R . . . .
C45 C 0.9223(3) 0.0397(3) 0.3577(3) 0.0841(9) Uani 1 1 d . . . . .
H45A H 0.9391 0.0840 0.4080 0.101 Uiso 1 1 calc R . . . .
H45B H 0.9787 0.0459 0.2986 0.101 Uiso 1 1 calc R . . . .


_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
Cl2 C45 1.750(3) . ?
Cl1 C45 1.709(4) . ?
N1 C19 1.419(2) . ?
N1 C1 1.405(2) . ?
N1 C12 1.404(3) . ?
O1 C25 1.215(3) . ?
N2 C39 1.411(3) . ?
N2 C33 1.424(3) . ?
N2 C16 1.422(2) . ?
C6 C1 1.406(3) . ?
C6 C5 1.391(3) . ?
C6 C7 1.445(3) . ?
C13 C4 1.488(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.395(3) . ?
C19 C20 1.392(3) . ?
C19 C24 1.387(3) . ?
C1 C2 1.387(3) . ?
C12 C7 1.403(3) . ?
C12 C11 1.394(3) . ?
C4 C5 1.389(3) . ?
C4 C3 1.408(3) . ?
C39 C44 1.386(3) . ?
C39 C40 1.395(3) . ?
C5 H5 0.9300 . ?
C33 C38 1.385(3) . ?
C33 C34 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(3) . ?
C15 C14 1.386(3) . ?
C16 C17 1.390(3) . ?
C7 C8 1.396(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(3) . ?
C26 C25 1.496(3) . ?
C26 C27 1.391(3) . ?
C26 C31 1.380(3) . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.380(3) . ?
C22 C25 1.488(3) . ?
C22 C23 1.388(3) . ?
C2 H2 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.380(3) . ?
C29 C28 1.389(3) . ?
C29 C30 1.385(3) . ?
C29 C32 1.442(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.388(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.380(3) . ?
C17 H17 0.9300 . ?
C24 H24 0.9300 . ?
N3 C32 1.140(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(3) . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.378(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(3) . ?
C31 H31 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.371(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C10 H10 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.370(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(4) . ?
C42 H42 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.378(4) . ?
C35 H35 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?

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 C19 125.39(17) . . ?
C12 N1 C19 124.74(16) . . ?
C12 N1 C1 107.90(16) . . ?
C39 N2 C33 121.14(16) . . ?
C39 N2 C16 121.23(17) . . ?
C16 N2 C33 117.43(16) . . ?
C1 C6 C7 107.07(17) . . ?
C5 C6 C1 120.20(18) . . ?
C5 C6 C7 132.72(18) . . ?
C14 C13 C4 120.28(18) . . ?
C14 C13 C18 117.39(18) . . ?
C18 C13 C4 122.31(18) . . ?
C20 C19 N1 121.86(17) . . ?
C24 C19 N1 119.00(18) . . ?
C24 C19 C20 119.12(18) . . ?
N1 C1 C6 108.88(17) . . ?
C2 C1 N1 130.36(18) . . ?
C2 C1 C6 120.73(17) . . ?
C7 C12 N1 109.00(17) . . ?
C11 C12 N1 129.9(2) . . ?
C11 C12 C7 121.1(2) . . ?
C5 C4 C13 121.08(17) . . ?
C5 C4 C3 118.50(17) . . ?
C3 C4 C13 120.37(17) . . ?
C44 C39 N2 121.28(19) . . ?
C44 C39 C40 118.7(2) . . ?
C40 C39 N2 120.0(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.85(18) . . ?
C4 C5 H5 120.1 . . ?
C38 C33 N2 121.4(2) . . ?
C34 C33 N2 119.6(2) . . ?
C34 C33 C38 119.0(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.57(18) . . ?
C21 C20 H20 120.2 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.60(19) . . ?
C14 C15 H15 119.7 . . ?
C15 C16 N2 119.61(19) . . ?
C15 C16 C17 119.07(18) . . ?
C17 C16 N2 121.28(19) . . ?
C12 C7 C6 107.13(17) . . ?
C8 C7 C6 133.15(19) . . ?
C8 C7 C12 119.72(19) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.18(19) . . ?
C22 C21 H21 119.4 . . ?
C27 C26 C25 118.64(19) . . ?
C31 C26 C25 122.30(19) . . ?
C31 C26 C27 119.0(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.24(19) . . ?
C15 C14 H14 119.4 . . ?
C4 C3 H3 118.7 . . ?
C2 C3 C4 122.60(19) . . ?
C2 C3 H3 118.7 . . ?
C21 C22 C25 120.40(18) . . ?
C23 C22 C21 118.48(19) . . ?
C23 C22 C25 121.02(18) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.01(18) . . ?
C3 C2 H2 121.0 . . ?
O1 C25 C26 120.24(19) . . ?
O1 C25 C22 119.87(19) . . ?
C22 C25 C26 119.88(18) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C28 C29 C32 120.7(2) . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 C32 119.0(2) . . ?
C39 C44 H44 120.0 . . ?
C39 C44 C43 119.9(2) . . ?
C43 C44 H44 120.0 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.68(19) . . ?
C24 C23 H23 119.7 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.6 . . ?
C12 C11 H11 121.2 . . ?
C10 C11 C12 117.7(2) . . ?
C10 C11 H11 121.2 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 H8 120.5 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.5(2) . . ?
C27 C28 H28 120.2 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N3 C32 C29 178.8(3) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.7(2) . . ?
C36 C37 H37 119.6 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.4 . . ?
C43 C42 C41 119.0(2) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C37 C36 H36 120.4 . . ?
C37 C36 C35 119.2(2) . . ?
C35 C36 H36 120.4 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.7 . . ?
Cl2 C45 H45A 109.2 . . ?
Cl2 C45 H45B 109.2 . . ?
Cl1 C45 Cl2 112.03(19) . . ?
Cl1 C45 H45A 109.2 . . ?
Cl1 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C19 C20 C21 -176.9(2) . . . . ?
N1 C19 C24 C23 179.4(2) . . . . ?
N1 C1 C2 C3 -179.2(2) . . . . ?
N1 C12 C7 C6 -0.8(2) . . . . ?
N1 C12 C7 C8 178.59(19) . . . . ?
N1 C12 C11 C10 -179.0(2) . . . . ?
N2 C39 C44 C43 179.7(2) . . . . ?
N2 C39 C40 C41 -178.7(2) . . . . ?
N2 C33 C38 C37 -179.8(2) . . . . ?
N2 C33 C34 C35 -179.7(2) . . . . ?
N2 C16 C17 C18 177.8(2) . . . . ?
C6 C1 C2 C3 3.0(3) . . . . ?
C6 C7 C8 C9 180.0(2) . . . . ?
C13 C4 C5 C6 -175.99(18) . . . . ?
C13 C4 C3 C2 175.6(2) . . . . ?
C13 C18 C17 C16 -0.1(4) . . . . ?
C19 N1 C1 C6 165.11(18) . . . . ?
C19 N1 C1 C2 -12.9(3) . . . . ?
C19 N1 C12 C7 -164.55(18) . . . . ?
C19 N1 C12 C11 17.6(3) . . . . ?
C19 C20 C21 C22 -2.5(3) . . . . ?
C1 N1 C19 C20 51.2(3) . . . . ?
C1 N1 C19 C24 -127.7(2) . . . . ?
C1 N1 C12 C7 0.2(2) . . . . ?
C1 N1 C12 C11 -177.6(2) . . . . ?
C1 C6 C5 C4 1.0(3) . . . . ?
C1 C6 C7 C12 1.1(2) . . . . ?
C1 C6 C7 C8 -178.2(2) . . . . ?
C12 N1 C19 C20 -146.8(2) . . . . ?
C12 N1 C19 C24 34.4(3) . . . . ?
C12 N1 C1 C6 0.5(2) . . . . ?
C12 N1 C1 C2 -177.4(2) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
C12 C11 C10 C9 -1.0(4) . . . . ?
C4 C13 C14 C15 -177.93(18) . . . . ?
C4 C13 C18 C17 178.2(2) . . . . ?
C4 C3 C2 C1 -0.3(3) . . . . ?
C39 N2 C33 C38 44.9(3) . . . . ?
C39 N2 C33 C34 -137.2(2) . . . . ?
C39 N2 C16 C15 -130.0(2) . . . . ?
C39 N2 C16 C17 52.1(3) . . . . ?
C39 C44 C43 C42 -0.8(4) . . . . ?
C39 C40 C41 C42 -1.3(4) . . . . ?
C5 C6 C1 N1 178.43(18) . . . . ?
C5 C6 C1 C2 -3.4(3) . . . . ?
C5 C6 C7 C12 -178.2(2) . . . . ?
C5 C6 C7 C8 2.5(4) . . . . ?
C5 C4 C3 C2 -2.0(3) . . . . ?
C33 N2 C39 C44 -146.3(2) . . . . ?
C33 N2 C39 C40 33.5(3) . . . . ?
C33 N2 C16 C15 44.8(3) . . . . ?
C33 N2 C16 C17 -133.0(2) . . . . ?
C33 C38 C37 C36 -1.0(4) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C20 C19 C24 C23 0.5(4) . . . . ?
C20 C21 C22 C25 177.0(2) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 N2 C39 C44 28.4(3) . . . . ?
C16 N2 C39 C40 -151.8(2) . . . . ?
C16 N2 C33 C38 -129.9(2) . . . . ?
C16 N2 C33 C34 47.9(3) . . . . ?
C16 C15 C14 C13 -0.6(3) . . . . ?
C7 C6 C1 N1 -1.0(2) . . . . ?
C7 C6 C1 C2 177.22(19) . . . . ?
C7 C6 C5 C4 -179.8(2) . . . . ?
C7 C12 C11 C10 3.4(3) . . . . ?
C7 C8 C9 C10 1.6(4) . . . . ?
C21 C22 C25 O1 -40.0(3) . . . . ?
C21 C22 C25 C26 139.9(2) . . . . ?
C21 C22 C23 C24 2.0(3) . . . . ?
C26 C27 C28 C29 1.1(4) . . . . ?
C14 C13 C4 C5 147.1(2) . . . . ?
C14 C13 C4 C3 -30.5(3) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
C14 C15 C16 N2 -177.52(19) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C22 C23 C24 C19 -2.5(4) . . . . ?
C25 C26 C27 C28 177.2(2) . . . . ?
C25 C26 C31 C30 -178.1(2) . . . . ?
C25 C22 C23 C24 -174.4(2) . . . . ?
C18 C13 C4 C5 -31.1(3) . . . . ?
C18 C13 C4 C3 151.3(2) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
C29 C30 C31 C26 0.9(4) . . . . ?
C44 C39 C40 C41 1.1(4) . . . . ?
C44 C43 C42 C41 0.6(4) . . . . ?
C27 C26 C25 O1 -17.0(3) . . . . ?
C27 C26 C25 C22 163.1(2) . . . . ?
C27 C26 C31 C30 -1.0(4) . . . . ?
C23 C22 C25 O1 136.4(3) . . . . ?
C23 C22 C25 C26 -43.8(3) . . . . ?
C38 C33 C34 C35 -1.8(4) . . . . ?
C38 C37 C36 C35 -0.9(4) . . . . ?
C24 C19 C20 C21 1.9(3) . . . . ?
C11 C12 C7 C6 177.3(2) . . . . ?
C11 C12 C7 C8 -3.4(3) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?
C34 C33 C38 C37 2.4(3) . . . . ?
C40 C39 C44 C43 0.0(3) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C30 C29 C28 C27 -1.2(4) . . . . ?
C31 C26 C25 O1 160.1(2) . . . . ?
C31 C26 C25 C22 -19.7(3) . . . . ?
C31 C26 C27 C28 -0.1(4) . . . . ?
C32 C29 C28 C27 179.2(2) . . . . ?
C32 C29 C30 C31 179.8(3) . . . . ?
C37 C36 C35 C34 1.5(4) . . . . ?

_olex2_date_sample_data_collection 2020-09-08
_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 1.744
_oxdiff_exptl_absorpt_empirical_full_min 0.597
