# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sfx_2_auto
_database_code_depnum_ccdc_archive 'CCDC 2143790'
loop_
_audit_author_name
_audit_author_address
'Li Da'
;Technology of Tai Yuan University
China
;
_audit_update_record             
;
2022-01-22 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_audit_creation_date             2021-10-08
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C85 H68 N4 O'
_chemical_formula_sum            'C85 H68 N4 O'
_chemical_formula_weight         1161.43
_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/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                   17.9569(2)
_cell_length_b                   22.0618(3)
_cell_length_c                   17.3243(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.3821(10)
_cell_angle_gamma                90
_cell_volume                     6863.10(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21381
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.6980
_cell_measurement_theta_min      2.4890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53340
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.668
_diffrn_reflns_theta_min         2.461
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00 120.00   0.50    0.11    --   47.57  77.00  -4.00  136
  2  ω     97.00 162.00   0.50    0.45    --  107.75  77.00  -4.00  130
  3  ω     94.00 147.00   0.50    0.45    --  107.75  57.00 -60.00  106
  4  ω    109.00 169.00   0.50    0.45    --  107.75  57.00-120.00  120
  5  ω    149.00 174.00   0.50    0.45    --  107.75  19.00 -30.00   50
  6  ω     96.00 122.00   0.50    0.45    --  107.75  19.00 -30.00   52
  7  ω     95.00 166.00   0.50    0.45    --  107.75  19.00 150.00  142
  8  ω    -70.00  25.00   0.50    0.11    --  -47.57  77.00  -4.00  190
  9  ω    -69.00 -27.00   0.50    0.45    -- -100.00  57.00  60.00   84
 10  ω    -92.00 -28.00   0.50    0.45    -- -100.00  77.00  -4.00  128
 11  ω    -68.00 -27.00   0.50    0.45    -- -100.00  57.00 120.00   82
 12  ω    -69.00 -39.00   0.50    0.45    -- -100.00  57.00 -30.00   60
 13  ω    -69.00 -27.00   0.50    0.45    -- -100.00  57.00-150.00   84
 14  ω    -69.00 -39.00   0.50    0.45    -- -100.00  57.00-180.00   60
 15  ω   -174.00-145.00   0.50    0.45    -- -100.00 -19.00 -60.00   58
 16  ω   -149.00-124.00   0.50    0.45    -- -100.00 -77.00-130.00   50
 17  ω   -135.00 -88.00   0.50    0.45    -- -100.00 -19.00 -60.00   94
 18  ω   -103.00 -71.00   0.50    0.11    --  -47.57 -77.00-130.00   64
 19  ω     -7.00  46.00   0.50    0.11    --   47.57 -77.00-130.00  106
 20  ω    -15.00  22.00   0.50    0.11    --   47.57 -19.00-150.00   74
 21  ω    -26.00  23.00   0.50    0.11    --   47.57 -19.00-120.00   98
 22  ω     38.00  63.00   0.50    0.45    --  107.75 -57.00-180.00   50
 23  ω     35.00  93.00   0.50    0.45    --  107.75 -77.00-130.00  116
 24  ω     37.00  63.00   0.50    0.45    --  107.75 -57.00-120.00   52
 25  ω     35.00  60.00   0.50    0.45    --  107.75 -57.00 -60.00   50
 26  ω     47.00  90.00   0.50    0.45    --  107.75 -77.00 120.00   86
 27  ω     36.00  63.00   0.50    0.45    --  107.75 -57.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0737634000
_diffrn_orient_matrix_UB_12      0.0227729000
_diffrn_orient_matrix_UB_13      0.0344487000
_diffrn_orient_matrix_UB_21      -0.0412949000
_diffrn_orient_matrix_UB_22      -0.0540784000
_diffrn_orient_matrix_UB_23      -0.0367828000
_diffrn_orient_matrix_UB_31      0.0145634000
_diffrn_orient_matrix_UB_32      -0.0379693000
_diffrn_orient_matrix_UB_33      0.0731881000
_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                10786
_reflns_number_total             13976
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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         0.307
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00042(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         13976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.025
_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)+(0.1081P)²+0.9501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1920
_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:
 C3(H3), C4(H4), C6(H6), C9(H9), C11(H11), C12(H12), C15(H15), C17(H17),
 C18(H18), C21(H21), C22(H22), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
  C34(H34), C35(H35), C36(H36), C37(H37), C42(H42), C43(H43), C44(H44),
 C45(H45), C49(H49), C50(H50), C51(H51), C52(H52), C57(H57), C58(H58), C59(H59),
  C60(H60), C64(H64), C65(H65), C66(H66), C67(H67), C72(H72), C73(H73),
 C74(H74), C75(H75), C79(H79), C80(H80), C81(H81), C82(H82)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C84(H84A,H84B,H84C), C85(H85A,
 H85B,H85C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.27648(6) 0.29724(5) 0.56401(7) 0.0609(3) Uani 1 1 d . . . . .
N1 N 0.48082(8) 0.32757(7) 0.73836(7) 0.0621(3) Uani 1 1 d . . . . .
N2 N 0.06222(8) 0.24599(7) 0.41302(8) 0.0623(4) Uani 1 1 d . . . . .
N3 N 0.42084(9) 0.42832(9) 0.29205(9) 0.0756(4) Uani 1 1 d . . . . .
N4 N 0.09618(10) 0.55025(9) 0.70895(10) 0.0810(5) Uani 1 1 d . . . . .
C1 C 0.26140(9) 0.42739(7) 0.53226(9) 0.0566(4) Uani 1 1 d . . . . .
C2 C 0.31671(9) 0.40033(7) 0.58940(9) 0.0556(4) Uani 1 1 d . . . . .
C3 C 0.36602(12) 0.43726(9) 0.62990(11) 0.0738(5) Uani 1 1 d . . . . .
H3 H 0.363006 0.479082 0.623903 0.089 Uiso 1 1 calc R . . . .
C4 C 0.41908(12) 0.41339(9) 0.67856(11) 0.0732(5) Uani 1 1 d . . . . .
H4 H 0.451301 0.438978 0.705333 0.088 Uiso 1 1 calc R . . . .
C5 C 0.42457(9) 0.35137(8) 0.68773(9) 0.0587(4) Uani 1 1 d . . . . .
C6 C 0.37619(9) 0.31358(8) 0.64865(9) 0.0569(4) Uani 1 1 d . . . . .
H6 H 0.379576 0.271769 0.654553 0.068 Uiso 1 1 calc R . . . .
C7 C 0.32225(8) 0.33867(7) 0.60028(8) 0.0512(3) Uani 1 1 d . . . . .
C8 C 0.21793(8) 0.31836(7) 0.51994(8) 0.0507(3) Uani 1 1 d . . . . .
C9 C 0.17019(9) 0.27412(8) 0.49118(9) 0.0555(4) Uani 1 1 d . . . . .
H9 H 0.178304 0.233460 0.502632 0.067 Uiso 1 1 calc R . . . .
C10 C 0.11076(9) 0.29113(8) 0.44556(9) 0.0605(4) Uani 1 1 d . . . . .
C11 C 0.09824(12) 0.35171(10) 0.43010(12) 0.0761(5) Uani 1 1 d . . . . .
H11 H 0.058030 0.363296 0.399374 0.091 Uiso 1 1 calc R . . . .
C12 C 0.14528(12) 0.39468(9) 0.46020(12) 0.0749(5) Uani 1 1 d . . . . .
H12 H 0.135892 0.435419 0.450390 0.090 Uiso 1 1 calc R . . . .
C13 C 0.20689(9) 0.37871(7) 0.50519(8) 0.0549(4) Uani 1 1 d . . . . .
C14 C 0.30075(10) 0.45400(8) 0.46158(9) 0.0594(4) Uani 1 1 d . . . . .
C15 C 0.34584(10) 0.42429(9) 0.41007(10) 0.0647(4) Uani 1 1 d . . . . .
H15 H 0.356922 0.383398 0.416299 0.078 Uiso 1 1 calc R . . . .
C16 C 0.37455(11) 0.45721(10) 0.34814(10) 0.0702(5) Uani 1 1 d . . . . .
C17 C 0.35744(12) 0.51786(10) 0.33923(11) 0.0774(5) Uani 1 1 d . . . . .
H17 H 0.377522 0.539248 0.298058 0.093 Uiso 1 1 calc R . . . .
C18 C 0.31164(13) 0.54704(9) 0.38966(11) 0.0755(5) Uani 1 1 d . . . . .
H18 H 0.299812 0.587710 0.382540 0.091 Uiso 1 1 calc R . . . .
C19 C 0.28278(11) 0.51481(8) 0.45219(10) 0.0633(4) Uani 1 1 d . . . . .
C20 C 0.23295(11) 0.53317(8) 0.51471(10) 0.0638(4) Uani 1 1 d . . . . .
C21 C 0.19842(13) 0.58779(9) 0.53037(12) 0.0771(5) Uani 1 1 d . . . . .
H21 H 0.205364 0.621009 0.498159 0.092 Uiso 1 1 calc R . . . .
C22 C 0.15373(13) 0.59231(10) 0.59417(13) 0.0810(6) Uani 1 1 d . . . . .
H22 H 0.130284 0.628904 0.604914 0.097 Uiso 1 1 calc R . . . .
C23 C 0.14295(12) 0.54304(10) 0.64297(11) 0.0735(5) Uani 1 1 d . . . . .
C24 C 0.17691(11) 0.48781(9) 0.62717(10) 0.0684(4) Uani 1 1 d . . . . .
H24 H 0.169806 0.454616 0.659383 0.082 Uiso 1 1 calc R . . . .
C25 C 0.22136(10) 0.48320(8) 0.56277(9) 0.0607(4) Uani 1 1 d . . . . .
C26 C 0.46099(9) 0.30132(8) 0.80975(9) 0.0592(4) Uani 1 1 d . . . . .
C27 C 0.38763(11) 0.28834(11) 0.82830(11) 0.0782(6) Uani 1 1 d . . . . .
H27 H 0.349508 0.298978 0.794331 0.094 Uiso 1 1 calc R . . . .
C28 C 0.37100(13) 0.25982(12) 0.89665(12) 0.0869(6) Uani 1 1 d . . . . .
H28 H 0.321678 0.251354 0.908645 0.104 Uiso 1 1 calc R . . . .
C29 C 0.42638(13) 0.24386(11) 0.94694(12) 0.0850(6) Uani 1 1 d . . . . .
H29 H 0.415247 0.223133 0.992161 0.102 Uiso 1 1 calc R . . . .
C30 C 0.49858(12) 0.25869(10) 0.93017(11) 0.0735(5) Uani 1 1 d . . . . .
H30 H 0.536019 0.248216 0.965041 0.088 Uiso 1 1 calc R . . . .
C31 C 0.51761(10) 0.28875(8) 0.86297(9) 0.0601(4) Uani 1 1 d . . . . .
C32 C 0.59496(10) 0.31312(9) 0.84657(10) 0.0663(4) Uani 1 1 d . . . . .
C33 C 0.60997(10) 0.30295(8) 0.76102(11) 0.0642(4) Uani 1 1 d . . . . .
C34 C 0.67830(12) 0.28586(11) 0.73149(14) 0.0835(6) Uani 1 1 d . . . . .
H34 H 0.716618 0.275519 0.765388 0.100 Uiso 1 1 calc R . . . .
C35 C 0.69098(14) 0.28379(12) 0.65330(16) 0.0923(7) Uani 1 1 d . . . . .
H35 H 0.737213 0.271792 0.634866 0.111 Uiso 1 1 calc R . . . .
C36 C 0.63491(13) 0.29954(11) 0.60234(13) 0.0848(6) Uani 1 1 d . . . . .
H36 H 0.643828 0.299595 0.549520 0.102 Uiso 1 1 calc R . . . .
C37 C 0.56578(11) 0.31518(10) 0.62969(10) 0.0714(5) Uani 1 1 d . . . . .
H37 H 0.527990 0.325582 0.595183 0.086 Uiso 1 1 calc R . . . .
C38 C 0.55202(9) 0.31555(8) 0.70862(10) 0.0595(4) Uani 1 1 d . . . . .
C39 C 0.59482(14) 0.38178(11) 0.86093(13) 0.0870(6) Uani 1 1 d . . . . .
H39A H 0.642603 0.398263 0.847941 0.130 Uiso 1 1 calc GR . . . .
H39B H 0.584709 0.389568 0.914362 0.130 Uiso 1 1 calc GR . . . .
H39C H 0.557064 0.400456 0.829465 0.130 Uiso 1 1 calc GR . . . .
C40 C 0.65434(13) 0.28480(14) 0.89857(14) 0.0974(7) Uani 1 1 d . . . . .
H40A H 0.654542 0.241648 0.891422 0.146 Uiso 1 1 calc GR . . . .
H40B H 0.643564 0.293972 0.951505 0.146 Uiso 1 1 calc GR . . . .
H40C H 0.702274 0.300944 0.885529 0.146 Uiso 1 1 calc GR . . . .
C41 C -0.00981(9) 0.24102(8) 0.44327(9) 0.0588(4) Uani 1 1 d . . . . .
C42 C -0.02881(11) 0.27185(10) 0.51064(11) 0.0728(5) Uani 1 1 d . . . . .
H42 H 0.006629 0.295606 0.535727 0.087 Uiso 1 1 calc R . . . .
C43 C -0.09937(13) 0.26745(13) 0.54027(14) 0.0949(7) Uani 1 1 d . . . . .
H43 H -0.111456 0.288285 0.585139 0.114 Uiso 1 1 calc R . . . .
C44 C -0.15173(14) 0.23264(17) 0.50414(18) 0.1212(11) Uani 1 1 d . . . . .
H44 H -0.199799 0.230093 0.523526 0.145 Uiso 1 1 calc R . . . .
C45 C -0.13257(13) 0.20157(15) 0.43908(15) 0.1045(9) Uani 1 1 d . . . . .
H45 H -0.168398 0.177370 0.415309 0.125 Uiso 1 1 calc R . . . .
C46 C -0.06229(10) 0.20440(9) 0.40679(10) 0.0682(5) Uani 1 1 d . . . . .
C47 C -0.04321(11) 0.16513(10) 0.33793(11) 0.0750(5) Uani 1 1 d . . . . .
C48 C 0.02862(10) 0.18609(9) 0.30086(10) 0.0642(4) Uani 1 1 d . . . . .
C49 C 0.04819(14) 0.16494(11) 0.22799(12) 0.0856(6) Uani 1 1 d . . . . .
H49 H 0.015553 0.139307 0.201849 0.103 Uiso 1 1 calc R . . . .
C50 C 0.11391(15) 0.18063(12) 0.19349(13) 0.0961(7) Uani 1 1 d . . . . .
H50 H 0.125279 0.165938 0.144649 0.115 Uiso 1 1 calc R . . . .
C51 C 0.16253(14) 0.21793(12) 0.23130(13) 0.0909(7) Uani 1 1 d . . . . .
H51 H 0.207310 0.228525 0.208263 0.109 Uiso 1 1 calc R . . . .
C52 C 0.14557(11) 0.23997(10) 0.30342(12) 0.0750(5) Uani 1 1 d . . . . .
H52 H 0.178753 0.265733 0.328612 0.090 Uiso 1 1 calc R . . . .
C53 C 0.07890(9) 0.22390(8) 0.33898(9) 0.0595(4) Uani 1 1 d . . . . .
C54 C -0.0310(2) 0.10043(12) 0.36624(18) 0.1198(10) Uani 1 1 d . . . . .
H54A H 0.010194 0.099560 0.401792 0.180 Uiso 1 1 calc GR . . . .
H54B H -0.020520 0.074608 0.323061 0.180 Uiso 1 1 calc GR . . . .
H54C H -0.075101 0.086371 0.391702 0.180 Uiso 1 1 calc GR . . . .
C55 C -0.10739(16) 0.16691(19) 0.27838(16) 0.1273(12) Uani 1 1 d . . . . .
H55A H -0.094307 0.142991 0.234216 0.191 Uiso 1 1 calc GR . . . .
H55B H -0.116077 0.208042 0.262644 0.191 Uiso 1 1 calc GR . . . .
H55C H -0.151755 0.150804 0.301228 0.191 Uiso 1 1 calc GR . . . .
C56 C 0.38692(12) 0.40200(10) 0.22673(12) 0.0757(5) Uani 1 1 d . . . . .
C57 C 0.31055(14) 0.39285(13) 0.22377(15) 0.0956(7) Uani 1 1 d . . . . .
H57 H 0.280859 0.404579 0.264936 0.115 Uiso 1 1 calc R . . . .
C58 C 0.27860(18) 0.36599(15) 0.1588(2) 0.1156(9) Uani 1 1 d . . . . .
H58 H 0.227458 0.359469 0.156603 0.139 Uiso 1 1 calc R . . . .
C59 C 0.3221(2) 0.34932(15) 0.0987(2) 0.1269(11) Uani 1 1 d . . . . .
H59 H 0.300622 0.331741 0.055109 0.152 Uiso 1 1 calc R . . . .
C60 C 0.39704(19) 0.35819(14) 0.10173(18) 0.1120(9) Uani 1 1 d . . . . .
H60 H 0.425853 0.346243 0.059995 0.134 Uiso 1 1 calc R . . . .
C61 C 0.43183(14) 0.38447(10) 0.16513(13) 0.0828(6) Uani 1 1 d . . . . .
C62 C 0.51400(14) 0.40020(10) 0.16708(14) 0.0856(6) Uani 1 1 d . . . . .
C63 C 0.54193(13) 0.39541(10) 0.24984(14) 0.0822(6) Uani 1 1 d . . . . .
C64 C 0.61413(16) 0.37855(13) 0.2694(2) 0.1093(8) Uani 1 1 d . . . . .
H64 H 0.645248 0.364390 0.230655 0.131 Uiso 1 1 calc R . . . .
C65 C 0.64120(19) 0.38186(15) 0.3425(3) 0.1218(10) Uani 1 1 d . . . . .
H65 H 0.690333 0.371201 0.352993 0.146 Uiso 1 1 calc R . . . .
C66 C 0.59573(18) 0.40098(14) 0.4006(2) 0.1112(10) Uani 1 1 d . . . . .
H66 H 0.614069 0.403051 0.450867 0.133 Uiso 1 1 calc R . . . .
C67 C 0.52237(14) 0.41735(12) 0.38529(14) 0.0921(7) Uani 1 1 d . . . . .
H67 H 0.491806 0.430652 0.424965 0.110 Uiso 1 1 calc R . . . .
C68 C 0.49500(11) 0.41365(9) 0.30999(12) 0.0752(5) Uani 1 1 d . . . . .
C69 C 0.52232(18) 0.46676(12) 0.14260(16) 0.1062(8) Uani 1 1 d . . . . .
H69A H 0.493979 0.492057 0.176611 0.159 Uiso 1 1 calc GR . . . .
H69B H 0.504327 0.471649 0.090671 0.159 Uiso 1 1 calc GR . . . .
H69C H 0.573866 0.478183 0.145227 0.159 Uiso 1 1 calc GR . . . .
C70 C 0.5589(2) 0.36018(17) 0.1116(2) 0.1379(12) Uani 1 1 d . . . . .
H70A H 0.610095 0.372812 0.112197 0.207 Uiso 1 1 calc GR . . . .
H70B H 0.539037 0.364107 0.060315 0.207 Uiso 1 1 calc GR . . . .
H70C H 0.555729 0.318646 0.127792 0.207 Uiso 1 1 calc GR . . . .
C71 C 0.02078(12) 0.53330(9) 0.70406(13) 0.0760(5) Uani 1 1 d . . . . .
C72 C -0.00589(14) 0.49827(10) 0.64377(15) 0.0886(6) Uani 1 1 d . . . . .
H72 H 0.025628 0.486691 0.604024 0.106 Uiso 1 1 calc R . . . .
C73 C -0.08074(18) 0.48032(12) 0.6430(2) 0.1100(10) Uani 1 1 d . . . . .
H73 H -0.099182 0.456231 0.603149 0.132 Uiso 1 1 calc R . . . .
C74 C -0.12676(17) 0.49880(17) 0.7019(2) 0.1185(10) Uani 1 1 d . . . . .
H74 H -0.176507 0.487076 0.701707 0.142 Uiso 1 1 calc R . . . .
C75 C -0.10043(15) 0.53355(15) 0.75960(19) 0.1070(8) Uani 1 1 d . . . . .
H75 H -0.132745 0.545335 0.798551 0.128 Uiso 1 1 calc R . . . .
C76 C -0.02719(12) 0.55243(11) 0.76323(14) 0.0865(6) Uani 1 1 d . . . . .
C77 C 0.00343(15) 0.59500(13) 0.82459(15) 0.0995(7) Uani 1 1 d . . . . .
C78 C 0.08191(15) 0.57461(15) 0.84372(14) 0.1032(8) Uani 1 1 d . . . . .
C79 C 0.1126(2) 0.5754(2) 0.91763(17) 0.1563(17) Uani 1 1 d . . . . .
H79 H 0.082695 0.586861 0.958731 0.188 Uiso 1 1 calc R . . . .
C80 C 0.1849(2) 0.5601(3) 0.9321(2) 0.191(2) Uani 1 1 d . . . . .
H80 H 0.202998 0.558794 0.982555 0.229 Uiso 1 1 calc R . . . .
C81 C 0.2308(2) 0.5466(3) 0.8713(2) 0.175(2) Uani 1 1 d . . . . .
H81 H 0.281261 0.539846 0.880178 0.210 Uiso 1 1 calc R . . . .
C82 C 0.20255(16) 0.5430(2) 0.79745(17) 0.1313(13) Uani 1 1 d . . . . .
H82 H 0.233337 0.531545 0.757057 0.158 Uiso 1 1 calc R . . . .
C83 C 0.12828(13) 0.55653(13) 0.78302(13) 0.0950(7) Uani 1 1 d . . . . .
C84 C -0.0450(2) 0.5963(2) 0.8973(2) 0.1546(16) Uani 1 1 d . . . . .
H84A H -0.044923 0.556993 0.920986 0.232 Uiso 1 1 calc GR . . . .
H84B H -0.095060 0.607301 0.883444 0.232 Uiso 1 1 calc GR . . . .
H84C H -0.025276 0.625591 0.933061 0.232 Uiso 1 1 calc GR . . . .
C85 C 0.0082(2) 0.65917(15) 0.7893(2) 0.1427(13) Uani 1 1 d . . . . .
H85A H 0.030839 0.686272 0.825903 0.214 Uiso 1 1 calc GR . . . .
H85B H -0.040950 0.673260 0.776650 0.214 Uiso 1 1 calc GR . . . .
H85C H 0.037764 0.657859 0.743321 0.214 Uiso 1 1 calc GR . . . .


_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 C7 1.3780(18) . ?
O1 C8 1.3765(18) . ?
N1 C5 1.433(2) . ?
N1 C26 1.413(2) . ?
N1 C38 1.407(2) . ?
N2 C10 1.436(2) . ?
N2 C41 1.403(2) . ?
N2 C53 1.406(2) . ?
N3 C16 1.433(3) . ?
N3 C56 1.407(3) . ?
N3 C68 1.403(3) . ?
N4 C23 1.432(3) . ?
N4 C71 1.407(3) . ?
N4 C83 1.410(3) . ?
C1 C2 1.520(2) . ?
C1 C13 1.525(2) . ?
C1 C14 1.535(2) . ?
C1 C25 1.522(2) . ?
C2 C3 1.390(2) . ?
C2 C7 1.377(2) . ?
C3 C4 1.373(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.379(2) . ?
C6 C7 1.391(2) . ?
C8 C9 1.389(2) . ?
C8 C13 1.370(2) . ?
C9 C10 1.376(2) . ?
C10 C11 1.381(3) . ?
C11 C12 1.371(3) . ?
C12 C13 1.394(2) . ?
C14 C15 1.375(3) . ?
C14 C19 1.389(3) . ?
C15 C16 1.397(3) . ?
C16 C17 1.381(3) . ?
C17 C18 1.365(3) . ?
C18 C19 1.398(3) . ?
C19 C20 1.466(3) . ?
C20 C21 1.383(3) . ?
C20 C25 1.398(2) . ?
C21 C22 1.374(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.391(3) . ?
C24 C25 1.380(3) . ?
C26 C27 1.388(3) . ?
C26 C31 1.396(2) . ?
C27 C28 1.375(3) . ?
C28 C29 1.364(3) . ?
C29 C30 1.370(3) . ?
C30 C31 1.385(3) . ?
C31 C32 1.518(3) . ?
C32 C33 1.525(3) . ?
C32 C39 1.535(3) . ?
C32 C40 1.525(3) . ?
C33 C34 1.385(3) . ?
C33 C38 1.404(2) . ?
C34 C35 1.376(3) . ?
C35 C36 1.379(4) . ?
C36 C37 1.376(3) . ?
C37 C38 1.391(2) . ?
C41 C42 1.395(2) . ?
C41 C46 1.390(2) . ?
C42 C43 1.374(3) . ?
C43 C44 1.363(4) . ?
C44 C45 1.365(4) . ?
C45 C46 1.385(3) . ?
C46 C47 1.515(3) . ?
C47 C48 1.517(3) . ?
C47 C54 1.525(4) . ?
C47 C55 1.542(3) . ?
C48 C49 1.393(3) . ?
C48 C53 1.393(2) . ?
C49 C50 1.371(3) . ?
C50 C51 1.364(4) . ?
C51 C52 1.377(3) . ?
C52 C53 1.396(3) . ?
C56 C57 1.387(3) . ?
C56 C61 1.396(3) . ?
C57 C58 1.392(4) . ?
C58 C59 1.358(5) . ?
C59 C60 1.360(5) . ?
C60 C61 1.387(3) . ?
C61 C62 1.516(3) . ?
C62 C63 1.519(3) . ?
C62 C69 1.536(3) . ?
C62 C70 1.537(4) . ?
C63 C64 1.388(4) . ?
C63 C68 1.404(3) . ?
C64 C65 1.355(5) . ?
C65 C66 1.368(5) . ?
C66 C67 1.390(4) . ?
C67 C68 1.393(3) . ?
C71 C72 1.382(3) . ?
C71 C76 1.408(3) . ?
C72 C73 1.401(4) . ?
C73 C74 1.380(5) . ?
C74 C75 1.343(5) . ?
C75 C76 1.381(4) . ?
C76 C77 1.519(4) . ?
C77 C78 1.514(4) . ?
C77 C84 1.536(4) . ?
C77 C85 1.545(5) . ?
C78 C79 1.391(4) . ?
C78 C83 1.403(3) . ?
C79 C80 1.364(5) . ?
C80 C81 1.374(5) . ?
C81 C82 1.376(4) . ?
C82 C83 1.388(4) . ?

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
C8 O1 C7 118.65(12) . . ?
C26 N1 C5 120.33(14) . . ?
C38 N1 C5 118.92(13) . . ?
C38 N1 C26 118.57(14) . . ?
C41 N2 C10 117.78(14) . . ?
C41 N2 C53 121.08(14) . . ?
C53 N2 C10 117.76(13) . . ?
C56 N3 C16 118.64(16) . . ?
C68 N3 C16 120.42(16) . . ?
C68 N3 C56 119.21(18) . . ?
C71 N4 C23 119.47(17) . . ?
C71 N4 C83 117.93(19) . . ?
C83 N4 C23 119.93(18) . . ?
C2 C1 C13 109.81(13) . . ?
C2 C1 C14 111.57(14) . . ?
C2 C1 C25 113.56(13) . . ?
C13 C1 C14 108.79(12) . . ?
C25 C1 C13 111.88(14) . . ?
C25 C1 C14 100.88(13) . . ?
C3 C2 C1 120.65(15) . . ?
C7 C2 C1 121.58(14) . . ?
C7 C2 C3 117.71(15) . . ?
C4 C3 C2 121.48(17) . . ?
C3 C4 C5 119.96(16) . . ?
C4 C5 N1 118.88(15) . . ?
C6 C5 N1 121.21(16) . . ?
C6 C5 C4 119.90(15) . . ?
C5 C6 C7 119.28(16) . . ?
O1 C7 C6 114.92(14) . . ?
C2 C7 O1 123.41(14) . . ?
C2 C7 C6 121.66(14) . . ?
O1 C8 C9 115.37(14) . . ?
C13 C8 O1 122.78(14) . . ?
C13 C8 C9 121.85(15) . . ?
C10 C9 C8 119.26(16) . . ?
C9 C10 N2 120.17(16) . . ?
C9 C10 C11 120.00(16) . . ?
C11 C10 N2 119.82(16) . . ?
C12 C11 C10 119.76(17) . . ?
C11 C12 C13 121.52(18) . . ?
C8 C13 C1 122.37(14) . . ?
C8 C13 C12 117.58(15) . . ?
C12 C13 C1 119.96(15) . . ?
C15 C14 C1 127.72(16) . . ?
C15 C14 C19 121.44(16) . . ?
C19 C14 C1 110.79(15) . . ?
C14 C15 C16 118.20(18) . . ?
C15 C16 N3 120.56(19) . . ?
C17 C16 N3 119.00(17) . . ?
C17 C16 C15 120.43(19) . . ?
C18 C17 C16 121.32(17) . . ?
C17 C18 C19 118.94(19) . . ?
C14 C19 C18 119.66(18) . . ?
C14 C19 C20 108.83(15) . . ?
C18 C19 C20 131.52(18) . . ?
C21 C20 C19 131.46(17) . . ?
C21 C20 C25 120.11(18) . . ?
C25 C20 C19 108.43(16) . . ?
C22 C21 C20 119.08(19) . . ?
C21 C22 C23 121.11(19) . . ?
C22 C23 N4 118.88(19) . . ?
C24 C23 N4 120.99(19) . . ?
C24 C23 C22 120.12(19) . . ?
C25 C24 C23 118.72(18) . . ?
C20 C25 C1 111.01(16) . . ?
C24 C25 C1 128.13(16) . . ?
C24 C25 C20 120.84(17) . . ?
C27 C26 N1 122.16(15) . . ?
C27 C26 C31 119.63(16) . . ?
C31 C26 N1 118.21(15) . . ?
C28 C27 C26 120.38(18) . . ?
C29 C28 C27 120.4(2) . . ?
C28 C29 C30 119.33(18) . . ?
C29 C30 C31 122.13(18) . . ?
C26 C31 C32 118.00(15) . . ?
C30 C31 C26 117.88(17) . . ?
C30 C31 C32 123.94(16) . . ?
C31 C32 C33 107.32(14) . . ?
C31 C32 C39 108.47(17) . . ?
C31 C32 C40 112.41(16) . . ?
C33 C32 C39 107.66(16) . . ?
C33 C32 C40 112.73(18) . . ?
C40 C32 C39 108.09(18) . . ?
C34 C33 C32 124.20(18) . . ?
C34 C33 C38 118.01(18) . . ?
C38 C33 C32 117.65(16) . . ?
C35 C34 C33 121.7(2) . . ?
C34 C35 C36 119.8(2) . . ?
C37 C36 C35 120.0(2) . . ?
C36 C37 C38 120.4(2) . . ?
C33 C38 N1 118.16(15) . . ?
C37 C38 N1 121.93(16) . . ?
C37 C38 C33 119.91(17) . . ?
C42 C41 N2 120.37(16) . . ?
C46 C41 N2 119.96(15) . . ?
C46 C41 C42 119.66(16) . . ?
C43 C42 C41 120.63(19) . . ?
C44 C43 C42 120.2(2) . . ?
C43 C44 C45 119.0(2) . . ?
C44 C45 C46 123.1(2) . . ?
C41 C46 C47 122.28(16) . . ?
C45 C46 C41 117.34(18) . . ?
C45 C46 C47 120.23(18) . . ?
C46 C47 C48 110.88(15) . . ?
C46 C47 C54 108.34(18) . . ?
C46 C47 C55 109.9(2) . . ?
C48 C47 C54 107.5(2) . . ?
C48 C47 C55 110.05(18) . . ?
C54 C47 C55 110.1(2) . . ?
C49 C48 C47 120.14(17) . . ?
C53 C48 C47 122.15(15) . . ?
C53 C48 C49 117.62(18) . . ?
C50 C49 C48 122.3(2) . . ?
C51 C50 C49 119.53(19) . . ?
C50 C51 C52 120.3(2) . . ?
C51 C52 C53 120.4(2) . . ?
C48 C53 N2 119.92(15) . . ?
C48 C53 C52 119.88(16) . . ?
C52 C53 N2 120.20(16) . . ?
C57 C56 N3 120.8(2) . . ?
C57 C56 C61 120.5(2) . . ?
C61 C56 N3 118.68(19) . . ?
C56 C57 C58 119.6(3) . . ?
C59 C58 C57 120.0(3) . . ?
C58 C59 C60 120.4(3) . . ?
C59 C60 C61 122.1(3) . . ?
C56 C61 C62 119.12(19) . . ?
C60 C61 C56 117.5(2) . . ?
C60 C61 C62 123.1(2) . . ?
C61 C62 C63 108.68(19) . . ?
C61 C62 C69 108.0(2) . . ?
C61 C62 C70 111.7(2) . . ?
C63 C62 C69 107.1(2) . . ?
C63 C62 C70 112.2(2) . . ?
C69 C62 C70 108.9(2) . . ?
C64 C63 C62 123.4(2) . . ?
C64 C63 C68 117.4(2) . . ?
C68 C63 C62 119.0(2) . . ?
C65 C64 C63 122.8(3) . . ?
C64 C65 C66 119.5(3) . . ?
C65 C66 C67 120.6(3) . . ?
C66 C67 C68 119.4(3) . . ?
N3 C68 C63 118.38(19) . . ?
C67 C68 N3 121.5(2) . . ?
C67 C68 C63 120.1(2) . . ?
N4 C71 C76 118.0(2) . . ?
C72 C71 N4 121.5(2) . . ?
C72 C71 C76 120.5(2) . . ?
C71 C72 C73 119.5(3) . . ?
C74 C73 C72 119.2(3) . . ?
C75 C74 C73 120.7(3) . . ?
C74 C75 C76 122.5(3) . . ?
C71 C76 C77 118.3(2) . . ?
C75 C76 C71 117.6(3) . . ?
C75 C76 C77 124.0(3) . . ?
C76 C77 C84 112.4(3) . . ?
C76 C77 C85 108.1(2) . . ?
C78 C77 C76 107.6(2) . . ?
C78 C77 C84 110.9(2) . . ?
C78 C77 C85 107.7(3) . . ?
C84 C77 C85 109.9(3) . . ?
C79 C78 C77 124.1(2) . . ?
C79 C78 C83 117.4(3) . . ?
C83 C78 C77 118.5(2) . . ?
C80 C79 C78 122.5(3) . . ?
C79 C80 C81 119.2(3) . . ?
C80 C81 C82 120.4(3) . . ?
C81 C82 C83 120.2(3) . . ?
C78 C83 N4 118.0(2) . . ?
C82 C83 N4 122.0(2) . . ?
C82 C83 C78 120.0(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 1.835
_oxdiff_exptl_absorpt_empirical_full_min 0.517
