# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_01
_database_code_depnum_ccdc_archive 'CCDC 1846742'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;GuangdongUniversityof Technology
China
;
_audit_update_record             
;
2018-06-01 deposited with the CCDC.	2020-02-02 downloaded from the CCDC.
;
_audit_creation_date             2018-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H40 N2 O2'
_chemical_formula_sum            'C55 H40 N2 O2'
_chemical_formula_weight         760.89
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8602(2)
_cell_length_b                   9.9932(2)
_cell_length_c                   41.0261(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.894(2)
_cell_angle_gamma                90
_cell_volume                     4021.13(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    155.40(10)
_cell_measurement_theta_max      73.2380
_cell_measurement_theta_min      4.3210
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            12956
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.009
_diffrn_reflns_theta_max         66.009
_diffrn_reflns_theta_min         4.334
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      155.40(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -34.00   0.50    8.00    --  -41.14 178.00-180.00  166
  2  ω   -113.00 -18.00   0.50    8.00    --  -41.14 -57.00  90.00  190
  3  ω     67.00 135.00   0.50   22.00    --  106.40 -61.00-150.00  136
  4  ω     95.00 145.00   0.50   22.00    --  106.40 125.00   0.00  100
  5  ω    148.00 178.00   0.50   22.00    --  106.40 125.00   0.00   60
  6  ω     33.00 117.00   0.50   22.00    --  106.40-125.00-180.00  168
  7  ω     94.00 169.00   0.50   22.00    --  106.40 125.00-150.00  150
  8  ω     81.00 175.00   0.50   22.00    --  106.40  30.00   0.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0066777000
_diffrn_orient_matrix_UB_12      0.1338620000
_diffrn_orient_matrix_UB_13      0.0183991000
_diffrn_orient_matrix_UB_21      0.0154844000
_diffrn_orient_matrix_UB_22      -0.0754917000
_diffrn_orient_matrix_UB_23      0.0329372000
_diffrn_orient_matrix_UB_31      0.1560621000
_diffrn_orient_matrix_UB_32      0.0131492000
_diffrn_orient_matrix_UB_33      0.0014155000
_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                5385
_reflns_number_total             6978
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.616
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1370P)²+1.2047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2282
_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:
 C17(H17), C21(H21), C1(H1), C18(H18), C28(H28), C20(H20), C10(H10), C5(H5),
 C27(H27), C14(H14), C2(H2), C24(H24), C3(H3), C4(H4), C25(H25), C11(H11),
 C13(H13), C30(H30), C34(H34), C47(H47), C31(H31), C50(H50), C33(H33), C53(H53),
  C51(H51), C52(H52), C44(H44), C46(H46), C45(H45), C41(H41), C37(H37),
 C40(H40), C39(H39), C38(H38)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C15(H15A,H15B,H15C)
;
_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
O2 O 1.04930(18) 0.8099(2) 0.33437(5) 0.0468(5) Uani 1 1 d . . . . .
O1 O 0.5297(3) 0.8631(3) 0.12439(5) 0.0650(7) Uani 1 1 d . . . . .
N1 N 0.3713(3) 0.2499(3) 0.51491(6) 0.0524(6) Uani 1 1 d . . . . .
N2 N 0.5953(3) 0.2166(3) 0.51577(6) 0.0508(6) Uani 1 1 d . . . . .
C8 C 0.5548(2) 0.6927(2) 0.25658(6) 0.0321(5) Uani 1 1 d . . . . .
C16 C 0.6889(2) 0.7169(2) 0.27657(6) 0.0327(5) Uani 1 1 d . . . . .
C7 C 0.4501(2) 0.6321(2) 0.26943(6) 0.0329(5) Uani 1 1 d . . . . .
C9 C 0.5489(2) 0.7403(2) 0.22215(6) 0.0335(5) Uani 1 1 d . . . . .
C23 C 0.4564(2) 0.5897(3) 0.30452(6) 0.0343(6) Uani 1 1 d . . . . .
C6 C 0.3172(2) 0.5987(3) 0.25008(6) 0.0327(5) Uani 1 1 d . . . . .
C17 C 0.7448(2) 0.8448(3) 0.27800(7) 0.0350(6) Uani 1 1 d . . . . .
H17 H 0.7010 0.9129 0.2655 0.042 Uiso 1 1 calc R . . . .
C21 C 0.7595(2) 0.6167(3) 0.29437(7) 0.0354(6) Uani 1 1 d . . . . .
H21 H 0.7254 0.5299 0.2933 0.042 Uiso 1 1 calc R . . . .
C1 C 0.1965(3) 0.6503(3) 0.25918(7) 0.0369(6) Uani 1 1 d . . . . .
H1 H 0.1987 0.7050 0.2776 0.044 Uiso 1 1 calc R . . . .
C18 C 0.8636(2) 0.8727(3) 0.29751(7) 0.0362(6) Uani 1 1 d . . . . .
H18 H 0.8982 0.9593 0.2985 0.043 Uiso 1 1 calc R . . . .
C28 C 0.4933(2) 0.6751(3) 0.33099(6) 0.0363(6) Uani 1 1 d . . . . .
H28 H 0.5172 0.7631 0.3270 0.044 Uiso 1 1 calc R . . . .
C20 C 0.8807(3) 0.6432(3) 0.31386(7) 0.0388(6) Uani 1 1 d . . . . .
H20 H 0.9268 0.5744 0.3256 0.047 Uiso 1 1 calc R . . . .
C19 C 0.9320(2) 0.7713(3) 0.31579(7) 0.0374(6) Uani 1 1 d . . . . .
C10 C 0.4334(3) 0.8019(3) 0.20581(7) 0.0384(6) Uani 1 1 d . . . . .
H10 H 0.3575 0.8172 0.2170 0.046 Uiso 1 1 calc R . . . .
C5 C 0.3113(3) 0.5143(3) 0.22333(7) 0.0394(6) Uani 1 1 d . . . . .
H5 H 0.3910 0.4770 0.2171 0.047 Uiso 1 1 calc R . . . .
C27 C 0.4948(3) 0.6314(3) 0.36287(7) 0.0390(6) Uani 1 1 d . . . . .
H27 H 0.5201 0.6906 0.3799 0.047 Uiso 1 1 calc R . . . .
C14 C 0.6619(3) 0.7255(3) 0.20453(7) 0.0401(6) Uani 1 1 d . . . . .
H14 H 0.7411 0.6882 0.2150 0.048 Uiso 1 1 calc R . . . .
C2 C 0.0721(3) 0.6223(3) 0.24148(7) 0.0438(7) Uani 1 1 d . . . . .
H2 H -0.0079 0.6590 0.2478 0.053 Uiso 1 1 calc R . . . .
C24 C 0.4209(3) 0.4590(3) 0.31191(7) 0.0421(6) Uani 1 1 d . . . . .
H24 H 0.3947 0.3999 0.2949 0.051 Uiso 1 1 calc R . . . .
C3 C 0.0683(3) 0.5397(3) 0.21446(7) 0.0455(7) Uani 1 1 d . . . . .
H3 H -0.0144 0.5213 0.2023 0.055 Uiso 1 1 calc R . . . .
C4 C 0.1867(3) 0.4847(3) 0.20562(7) 0.0438(6) Uani 1 1 d . . . . .
H4 H 0.1838 0.4273 0.1877 0.053 Uiso 1 1 calc R . . . .
C26 C 0.4595(3) 0.5007(3) 0.37023(7) 0.0412(6) Uani 1 1 d . . . . .
C25 C 0.4238(3) 0.4154(3) 0.34386(7) 0.0470(7) Uani 1 1 d . . . . .
H25 H 0.4014 0.3269 0.3479 0.056 Uiso 1 1 calc R . . . .
C11 C 0.4306(3) 0.8402(3) 0.17343(7) 0.0450(7) Uani 1 1 d . . . . .
H11 H 0.3527 0.8800 0.1630 0.054 Uiso 1 1 calc R . . . .
C13 C 0.6608(3) 0.7641(3) 0.17201(7) 0.0449(7) Uani 1 1 d . . . . .
H13 H 0.7379 0.7528 0.1610 0.054 Uiso 1 1 calc R . . . .
C29 C 0.4600(3) 0.4520(3) 0.40450(7) 0.0466(7) Uani 1 1 d . . . . .
C49 C 0.5550(4) 0.0339(3) 0.59479(7) 0.0504(7) Uani 1 1 d . . . . .
C12 C 0.5441(3) 0.8194(3) 0.15627(7) 0.0466(7) Uani 1 1 d . . . . .
C35 C 0.4783(3) 0.2717(3) 0.49946(7) 0.0488(7) Uani 1 1 d . . . . .
C32 C 0.4728(3) 0.3399(3) 0.46765(8) 0.0506(7) Uani 1 1 d . . . . .
C55 C 0.5553(3) 0.1560(3) 0.54361(7) 0.0472(7) Uani 1 1 d . . . . .
C54 C 0.6306(3) 0.0780(3) 0.56932(7) 0.0497(7) Uani 1 1 d . . . . .
C42 C 0.4196(3) 0.1791(3) 0.54290(7) 0.0499(7) Uani 1 1 d . . . . .
C43 C 0.3420(4) 0.1376(3) 0.56874(7) 0.0525(8) Uani 1 1 d . . . . .
C48 C 0.4111(4) 0.0635(3) 0.59476(7) 0.0535(8) Uani 1 1 d . . . . .
C22 C 1.1248(3) 0.7096(3) 0.35277(9) 0.0531(8) Uani 1 1 d . . . . .
H22A H 1.1568 0.6446 0.3381 0.080 Uiso 1 1 calc GR . . . .
H22B H 1.0675 0.6666 0.3672 0.080 Uiso 1 1 calc GR . . . .
H22C H 1.2013 0.7498 0.3655 0.080 Uiso 1 1 calc GR . . . .
C30 C 0.3579(3) 0.3682(3) 0.41335(8) 0.0535(8) Uani 1 1 d . . . . .
H30 H 0.2833 0.3496 0.3983 0.064 Uiso 1 1 calc R . . . .
C36 C 0.7302(3) 0.2291(4) 0.50635(8) 0.0570(8) Uani 1 1 d . . . . .
C34 C 0.5608(3) 0.4910(3) 0.42900(8) 0.0503(7) Uani 1 1 d . . . . .
H34 H 0.6243 0.5554 0.4244 0.060 Uiso 1 1 calc R . . . .
C47 C 0.3324(4) 0.0232(4) 0.62005(8) 0.0653(10) Uani 1 1 d . . . . .
H47 H 0.3737 -0.0275 0.6373 0.078 Uiso 1 1 calc R . . . .
C31 C 0.3652(3) 0.3118(4) 0.44433(8) 0.0554(8) Uani 1 1 d . . . . .
H31 H 0.2966 0.2541 0.4495 0.067 Uiso 1 1 calc R . . . .
C50 C 0.6263(4) -0.0381(3) 0.62071(8) 0.0588(9) Uani 1 1 d . . . . .
H50 H 0.5796 -0.0652 0.6381 0.071 Uiso 1 1 calc R . . . .
C33 C 0.5678(3) 0.4352(3) 0.46014(8) 0.0537(8) Uani 1 1 d . . . . .
H33 H 0.6365 0.4617 0.4761 0.064 Uiso 1 1 calc R . . . .
C53 C 0.7672(4) 0.0415(4) 0.56984(9) 0.0602(9) Uani 1 1 d . . . . .
H53 H 0.8164 0.0673 0.5527 0.072 Uiso 1 1 calc R . . . .
C51 C 0.7603(4) -0.0692(4) 0.62119(9) 0.0664(10) Uani 1 1 d . . . . .
H51 H 0.8042 -0.1152 0.6389 0.080 Uiso 1 1 calc R . . . .
C52 C 0.8308(4) -0.0328(4) 0.59560(10) 0.0689(10) Uani 1 1 d . . . . .
H52 H 0.9216 -0.0580 0.5955 0.083 Uiso 1 1 calc R . . . .
C44 C 0.2057(4) 0.1708(4) 0.56947(9) 0.0665(10) Uani 1 1 d . . . . .
H44 H 0.1617 0.2201 0.5523 0.080 Uiso 1 1 calc R . . . .
C46 C 0.1993(5) 0.0558(4) 0.62002(9) 0.0745(11) Uani 1 1 d . . . . .
H46 H 0.1507 0.0267 0.6369 0.089 Uiso 1 1 calc R . . . .
C45 C 0.1348(5) 0.1328(5) 0.59478(10) 0.0773(11) Uani 1 1 d . . . . .
H45 H 0.0442 0.1581 0.5951 0.093 Uiso 1 1 calc R . . . .
C41 C 0.8143(4) 0.3265(4) 0.52144(12) 0.0784(12) Uani 1 1 d . . . . .
H41 H 0.7826 0.3833 0.5369 0.094 Uiso 1 1 calc R . . . .
C37 C 0.7735(5) 0.1481(5) 0.48352(10) 0.0819(12) Uani 1 1 d . . . . .
H37 H 0.7156 0.0839 0.4733 0.098 Uiso 1 1 calc R . . . .
C15 C 0.6501(5) 0.8604(6) 0.10725(10) 0.0922(15) Uani 1 1 d . . . . .
H15A H 0.6314 0.9039 0.0864 0.138 Uiso 1 1 calc GR . . . .
H15B H 0.6762 0.7692 0.1039 0.138 Uiso 1 1 calc GR . . . .
H15C H 0.7230 0.9062 0.1200 0.138 Uiso 1 1 calc GR . . . .
C40 C 0.9451(5) 0.3379(6) 0.51324(17) 0.107(2) Uani 1 1 d . . . . .
H40 H 1.0035 0.4019 0.5234 0.129 Uiso 1 1 calc R . . . .
C39 C 0.9892(6) 0.2549(9) 0.49015(16) 0.118(2) Uani 1 1 d . . . . .
H39 H 1.0780 0.2634 0.4847 0.141 Uiso 1 1 calc R . . . .
C38 C 0.9080(6) 0.1618(8) 0.47525(14) 0.112(2) Uani 1 1 d . . . . .
H38 H 0.9400 0.1063 0.4595 0.135 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
O2 C19 1.373(3) . ?
O2 C22 1.419(4) . ?
O1 C12 1.372(4) . ?
O1 C15 1.441(5) . ?
N1 C35 1.303(4) . ?
N1 C42 1.391(4) . ?
N2 C35 1.387(4) . ?
N2 C55 1.386(4) . ?
N2 C36 1.428(4) . ?
C8 C16 1.502(3) . ?
C8 C7 1.350(3) . ?
C8 C9 1.486(4) . ?
C16 C17 1.391(4) . ?
C16 C21 1.384(4) . ?
C7 C23 1.496(4) . ?
C7 C6 1.499(3) . ?
C9 C10 1.403(4) . ?
C9 C14 1.396(4) . ?
C23 C28 1.400(4) . ?
C23 C24 1.393(4) . ?
C6 C1 1.383(4) . ?
C6 C5 1.380(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.393(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.378(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.376(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.393(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.393(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.388(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(4) . ?
C4 H4 0.9300 . ?
C26 C25 1.394(4) . ?
C26 C29 1.487(4) . ?
C25 H25 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.397(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.376(5) . ?
C29 C30 1.387(4) . ?
C29 C34 1.395(4) . ?
C49 C54 1.415(5) . ?
C49 C48 1.450(5) . ?
C49 C50 1.410(5) . ?
C35 C32 1.469(4) . ?
C32 C31 1.383(5) . ?
C32 C33 1.392(5) . ?
C55 C54 1.452(4) . ?
C55 C42 1.354(5) . ?
C54 C53 1.394(5) . ?
C42 C43 1.431(4) . ?
C43 C48 1.415(5) . ?
C43 C44 1.388(5) . ?
C48 C47 1.417(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.385(4) . ?
C36 C41 1.383(6) . ?
C36 C37 1.340(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.389(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.352(6) . ?
C31 H31 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.355(6) . ?
C33 H33 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.388(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.367(6) . ?
C52 H52 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.365(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.390(6) . ?
C45 H45 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.370(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.409(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C39 1.363(9) . ?
C39 H39 0.9300 . ?
C39 C38 1.334(10) . ?
C38 H38 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
C19 O2 C22 117.6(2) . . ?
C12 O1 C15 116.7(3) . . ?
C35 N1 C42 105.1(3) . . ?
C35 N2 C36 125.9(3) . . ?
C55 N2 C35 106.1(3) . . ?
C55 N2 C36 127.9(3) . . ?
C7 C8 C16 121.6(2) . . ?
C7 C8 C9 123.9(2) . . ?
C9 C8 C16 114.5(2) . . ?
C17 C16 C8 119.5(2) . . ?
C21 C16 C8 122.6(2) . . ?
C21 C16 C17 117.9(2) . . ?
C8 C7 C23 123.1(2) . . ?
C8 C7 C6 123.7(2) . . ?
C23 C7 C6 113.2(2) . . ?
C10 C9 C8 123.0(2) . . ?
C14 C9 C8 120.2(2) . . ?
C14 C9 C10 116.8(2) . . ?
C28 C23 C7 123.7(2) . . ?
C24 C23 C7 119.3(2) . . ?
C24 C23 C28 117.0(2) . . ?
C1 C6 C7 120.3(2) . . ?
C5 C6 C7 121.4(2) . . ?
C5 C6 C1 118.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C21 H21 119.3 . . ?
C16 C21 C20 121.3(2) . . ?
C20 C21 H21 119.3 . . ?
C6 C1 H1 119.3 . . ?
C6 C1 C2 121.5(3) . . ?
C2 C1 H1 119.3 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.4(3) . . ?
C27 C28 H28 119.3 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20 120.0 . . ?
O2 C19 C18 115.4(2) . . ?
O2 C19 C20 125.2(2) . . ?
C20 C19 C18 119.4(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C28 C27 H27 119.2 . . ?
C28 C27 C26 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
C9 C14 H14 118.7 . . ?
C13 C14 C9 122.7(3) . . ?
C13 C14 H14 118.7 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
C27 C26 C25 117.0(3) . . ?
C27 C26 C29 122.3(3) . . ?
C25 C26 C29 120.7(3) . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.5 . . ?
C30 C29 C26 120.8(3) . . ?
C30 C29 C34 117.6(3) . . ?
C34 C29 C26 121.6(3) . . ?
C54 C49 C48 121.7(3) . . ?
C50 C49 C54 117.2(3) . . ?
C50 C49 C48 121.1(3) . . ?
O1 C12 C11 115.0(3) . . ?
O1 C12 C13 125.1(3) . . ?
C13 C12 C11 119.8(3) . . ?
N1 C35 N2 112.0(3) . . ?
N1 C35 C32 123.5(3) . . ?
N2 C35 C32 124.4(3) . . ?
C31 C32 C35 118.4(3) . . ?
C31 C32 C33 118.2(3) . . ?
C33 C32 C35 123.4(3) . . ?
N2 C55 C54 131.7(3) . . ?
C42 C55 N2 105.8(3) . . ?
C42 C55 C54 122.5(3) . . ?
C49 C54 C55 115.8(3) . . ?
C53 C54 C49 119.2(3) . . ?
C53 C54 C55 125.0(3) . . ?
N1 C42 C43 126.5(3) . . ?
C55 C42 N1 111.0(3) . . ?
C55 C42 C43 122.4(3) . . ?
C48 C43 C42 117.3(3) . . ?
C44 C43 C42 122.6(3) . . ?
C44 C43 C48 120.1(3) . . ?
C43 C48 C49 120.2(3) . . ?
C43 C48 C47 116.3(3) . . ?
C47 C48 C49 123.5(3) . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C41 C36 N2 118.2(4) . . ?
C37 C36 N2 120.6(4) . . ?
C37 C36 C41 121.2(4) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C48 C47 H47 118.8 . . ?
C46 C47 C48 122.4(4) . . ?
C46 C47 H47 118.8 . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C49 C50 H50 118.7 . . ?
C51 C50 C49 122.5(3) . . ?
C51 C50 H50 118.7 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 H53 119.6 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.1(4) . . ?
C51 C52 H52 120.0 . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(4) . . ?
C45 C44 H44 119.2 . . ?
C47 C46 H46 119.9 . . ?
C47 C46 C45 120.3(4) . . ?
C45 C46 H46 119.9 . . ?
C44 C45 C46 119.3(4) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C36 C41 H41 120.5 . . ?
C40 C41 C36 119.0(5) . . ?
C40 C41 H41 120.5 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.0(5) . . ?
C38 C37 H37 120.5 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.7(6) . . ?
C39 C40 H40 120.1 . . ?
C40 C39 H39 119.2 . . ?
C38 C39 C40 121.5(5) . . ?
C38 C39 H39 119.2 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(5) . . ?
C39 C38 H38 120.2 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.850
_oxdiff_exptl_absorpt_empirical_full_min 0.417
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
