# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_Arslan021_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2277355'
loop_
_audit_author_name
_audit_author_address
'Robert Pike'
;College of William and Mary
United States of America
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"9,16,27,34-Tetra-azonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2,4,6,8,11,13,16,18,20,22,24,26,29,31,34,37,39,41,43,45,47,49,51-tetracosaene tetrakis(bistriflimide) (1E,1'E)-1,1'-(anthracene-9,10-diyl)bis(N-p-tolylmethanimine) acetonitrile solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H40 N4, C30 H24 N2, 4(C2 F6 N O4 S2), 2(C2 H3 N)'
_chemical_formula_sum            'C90 H70 F24 N12 O16 S8'
_chemical_formula_weight         2288.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6487(8)
_cell_length_b                   12.2187(9)
_cell_length_c                   17.8531(13)
_cell_angle_alpha                74.7070(10)
_cell_angle_beta                 73.7410(10)
_cell_angle_gamma                84.2490(10)
_cell_volume                     2352.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.06

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1166
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.294
_exptl_absorpt_coefficient_mu    0.311
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8898
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36538
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.226
_diffrn_reflns_theta_max         26.082
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9273
_reflns_number_gt                8344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.7 (CCDC, 2016)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+1.3896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9273
_refine_ls_number_parameters     678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.73605(11) 0.21216(11) 0.11118(7) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.75551(10) 0.07086(10) 0.75850(7) 0.0159(2) Uani 1 1 d . . . . .
N3 N 0.76868(11) -0.16562(10) 0.54794(7) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.68283(13) 0.28976(13) 0.15235(9) 0.0202(3) Uani 1 1 d . . . . .
H1 H 0.635461 0.349853 0.129075 0.024 Uiso 1 1 calc R U . . .
C2 C 0.69618(13) 0.28309(13) 0.22738(9) 0.0193(3) Uani 1 1 d . . . . .
H2 H 0.658746 0.339051 0.255202 0.023 Uiso 1 1 calc R U . . .
C3 C 0.76461(12) 0.19441(12) 0.26347(9) 0.0164(3) Uani 1 1 d . . . . .
C4 C 0.82200(13) 0.11853(13) 0.21744(9) 0.0191(3) Uani 1 1 d . . . . .
H4 H 0.872350 0.059260 0.238331 0.023 Uiso 1 1 calc R U . . .
C5 C 0.80662(13) 0.12846(13) 0.14256(9) 0.0199(3) Uani 1 1 d . . . . .
H5 H 0.846139 0.075750 0.112344 0.024 Uiso 1 1 calc R U . . .
C6 C 0.77123(13) 0.17895(12) 0.34706(9) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.68412(13) 0.22890(12) 0.40072(9) 0.0170(3) Uani 1 1 d . . . . .
H7 H 0.622887 0.276459 0.382265 0.020 Uiso 1 1 calc R U . . .
C8 C 0.68604(13) 0.20993(12) 0.48017(9) 0.0170(3) Uani 1 1 d . . . . .
H8 H 0.626241 0.244851 0.515552 0.020 Uiso 1 1 calc R U . . .
C9 C 0.77497(12) 0.13989(12) 0.50933(9) 0.0160(3) Uani 1 1 d . . . . .
C10 C 0.86166(13) 0.09004(12) 0.45575(9) 0.0185(3) Uani 1 1 d . . . . .
H10 H 0.922420 0.041905 0.474356 0.022 Uiso 1 1 calc R U . . .
C11 C 0.86059(13) 0.10953(13) 0.37605(9) 0.0187(3) Uani 1 1 d . . . . .
H11 H 0.921123 0.075467 0.340538 0.022 Uiso 1 1 calc R U . . .
C12 C 0.77335(12) 0.11737(12) 0.59516(9) 0.0159(3) Uani 1 1 d . . . . .
C13 C 0.72370(13) 0.19631(12) 0.63999(9) 0.0194(3) Uani 1 1 d . . . . .
H13 H 0.695135 0.267902 0.614235 0.023 Uiso 1 1 calc R U . . .
C14 C 0.71547(13) 0.17199(12) 0.72106(9) 0.0196(3) Uani 1 1 d . . . . .
H14 H 0.681397 0.226750 0.750760 0.024 Uiso 1 1 calc R U . . .
C15 C 0.80845(12) -0.00601(12) 0.71656(9) 0.0173(3) Uani 1 1 d . . . . .
H15 H 0.838846 -0.075836 0.743466 0.021 Uiso 1 1 calc R U . . .
C16 C 0.81898(12) 0.01529(12) 0.63556(9) 0.0169(3) Uani 1 1 d . . . . .
H16 H 0.857327 -0.039334 0.606739 0.020 Uiso 1 1 calc R U . . .
C17 C 0.73231(13) 0.03945(13) 0.84812(9) 0.0186(3) Uani 1 1 d . . . . .
H17A H 0.724274 0.108940 0.868000 0.022 Uiso 1 1 calc R U . . .
H17B H 0.800240 -0.007330 0.863776 0.022 Uiso 1 1 calc R U . . .
C18 C 0.61870(13) -0.02643(12) 0.88511(8) 0.0162(3) Uani 1 1 d . . . . .
C19 C 0.62301(13) -0.14442(13) 0.90428(9) 0.0185(3) Uani 1 1 d . . . . .
H19 H 0.698152 -0.184103 0.897288 0.022 Uiso 1 1 calc R U . . .
C20 C 0.51804(14) -0.20456(13) 0.93358(9) 0.0199(3) Uani 1 1 d . . . . .
H20 H 0.521596 -0.285183 0.947146 0.024 Uiso 1 1 calc R U . . .
C21 C 0.40772(13) -0.14708(13) 0.94314(8) 0.0180(3) Uani 1 1 d . . . . .
C22 C 0.40331(13) -0.02891(13) 0.92683(9) 0.0193(3) Uani 1 1 d . . . . .
H22 H 0.328126 0.010590 0.935292 0.023 Uiso 1 1 calc R U . . .
C23 C 0.50803(13) 0.03129(13) 0.89833(9) 0.0187(3) Uani 1 1 d . . . . .
H23 H 0.504494 0.111756 0.887796 0.022 Uiso 1 1 calc R U . . .
C24 C 0.29400(14) -0.21140(14) 0.96477(9) 0.0223(3) Uani 1 1 d . . . . .
H24A H 0.305295 -0.290182 0.995397 0.027 Uiso 1 1 calc R U . . .
H24B H 0.227924 -0.174386 0.998843 0.027 Uiso 1 1 calc R U . . .
C25 C 0.38118(14) 0.09179(13) 0.63375(9) 0.0206(3) Uani 1 1 d . . . . .
H25 H 0.322100 0.150770 0.628588 0.025 Uiso 1 1 calc R U . . .
C26 C 0.40852(14) 0.05196(13) 0.70575(9) 0.0223(3) Uani 1 1 d . . . . .
H26 H 0.371390 0.085562 0.749222 0.027 Uiso 1 1 calc R U . . .
C27 C 0.49226(14) -0.03949(13) 0.71577(9) 0.0214(3) Uani 1 1 d . . . . .
H27 H 0.508387 -0.069192 0.766725 0.026 Uiso 1 1 calc R U . . .
C28 C 0.54986(13) -0.08518(13) 0.65289(9) 0.0193(3) Uani 1 1 d . . . . .
H28 H 0.604835 -0.147221 0.660999 0.023 Uiso 1 1 calc R U . . .
C29 C 0.52943(13) -0.04188(12) 0.57498(9) 0.0169(3) Uani 1 1 d . . . . .
C30 C 0.59047(13) -0.08658(12) 0.50857(9) 0.0169(3) Uani 1 1 d . . . . .
C31 C 0.56068(13) -0.04694(12) 0.43430(9) 0.0174(3) Uani 1 1 d . . . . .
C32 C 0.68852(13) -0.17320(12) 0.51384(8) 0.0177(3) Uani 1 1 d . . . . .
H32 H 0.691511 -0.235918 0.491174 0.021 Uiso 1 1 calc R U . . .
C33 C 0.86645(13) -0.24514(12) 0.54571(9) 0.0179(3) Uani 1 1 d . . . . .
C34 C 0.93363(14) -0.27216(13) 0.47482(9) 0.0200(3) Uani 1 1 d . . . . .
H34 H 0.911336 -0.240537 0.426095 0.024 Uiso 1 1 calc R U . . .
C35 C 1.03310(14) -0.34508(13) 0.47488(9) 0.0208(3) Uani 1 1 d . . . . .
H35 H 1.077351 -0.363457 0.426124 0.025 Uiso 1 1 calc R U . . .
C36 C 1.06932(14) -0.39187(12) 0.54508(9) 0.0198(3) Uani 1 1 d . . . . .
C37 C 1.00169(14) -0.36349(13) 0.61552(9) 0.0221(3) Uani 1 1 d . . . . .
H37 H 1.024140 -0.394843 0.664215 0.026 Uiso 1 1 calc R U . . .
C38 C 0.90265(14) -0.29076(13) 0.61619(9) 0.0213(3) Uani 1 1 d . . . . .
H38 H 0.859009 -0.271722 0.664834 0.026 Uiso 1 1 calc R U . . .
C39 C 1.17907(14) -0.46858(13) 0.54388(10) 0.0245(3) Uani 1 1 d . . . . .
H39A H 1.211365 -0.466300 0.588559 0.037 Uiso 1 1 calc R U . . .
H39B H 1.239492 -0.442864 0.492762 0.037 Uiso 1 1 calc R U . . .
H39C H 1.157755 -0.546476 0.549543 0.037 Uiso 1 1 calc R U . . .
S1 S 0.56046(3) 0.44853(3) 0.84697(2) 0.01816(8) Uani 1 1 d . . . . .
S2 S 0.57012(3) 0.50331(3) 0.68252(2) 0.01833(8) Uani 1 1 d . . . . .
F1 F 0.72801(10) 0.47863(10) 0.91018(7) 0.0405(3) Uani 1 1 d . . . . .
F2 F 0.67624(10) 0.62960(8) 0.83135(7) 0.0383(3) Uani 1 1 d . . . . .
F3 F 0.78666(8) 0.50085(9) 0.78209(6) 0.0338(2) Uani 1 1 d . . . . .
F4 F 0.34686(9) 0.47349(9) 0.69018(6) 0.0317(2) Uani 1 1 d . . . . .
F5 F 0.44383(9) 0.31899(8) 0.72968(6) 0.0324(2) Uani 1 1 d . . . . .
F6 F 0.47789(10) 0.40050(10) 0.60322(6) 0.0383(3) Uani 1 1 d . . . . .
O1 O 0.47530(10) 0.47221(10) 0.91642(7) 0.0262(2) Uani 1 1 d . . . . .
O2 O 0.59763(10) 0.33320(9) 0.84764(6) 0.0225(2) Uani 1 1 d . . . . .
O3 O 0.56054(10) 0.60905(9) 0.62626(7) 0.0262(2) Uani 1 1 d . . . . .
O4 O 0.67678(10) 0.43436(9) 0.66815(6) 0.0233(2) Uani 1 1 d . . . . .
N4 N 0.52127(11) 0.52168(11) 0.77036(8) 0.0205(3) Uani 1 1 d . . . . .
C40 C 0.69625(14) 0.51886(13) 0.84146(10) 0.0238(3) Uani 1 1 d . . . . .
C41 C 0.45266(15) 0.41900(14) 0.67647(10) 0.0244(3) Uani 1 1 d . . . . .
S3 S 0.09243(3) 0.19778(3) 0.95749(2) 0.02149(9) Uani 1 1 d . . . . .
S4 S 0.00771(3) 0.18728(3) 0.82730(2) 0.01834(8) Uani 1 1 d . . . . .
F7 F 0.22016(9) 0.33323(9) 0.98949(6) 0.0333(2) Uani 1 1 d . . . . .
F8 F 0.21709(8) 0.37574(8) 0.86519(6) 0.0275(2) Uani 1 1 d . . . . .
F9 F 0.32348(8) 0.23304(8) 0.90982(6) 0.0314(2) Uani 1 1 d . . . . .
F10 F 0.05655(10) 0.40399(8) 0.77797(6) 0.0308(2) Uani 1 1 d . . . . .
F11 F 0.17224(9) 0.29887(9) 0.70648(6) 0.0353(2) Uani 1 1 d . . . . .
F12 F -0.00930(9) 0.33795(9) 0.69807(6) 0.0321(2) Uani 1 1 d . . . . .
O5 O -0.00873(10) 0.26951(11) 0.98193(7) 0.0278(3) Uani 1 1 d . . . . .
O6 O 0.12143(11) 0.10301(11) 1.01656(8) 0.0365(3) Uani 1 1 d . . . . .
O7 O -0.10951(9) 0.21924(10) 0.86846(7) 0.0247(2) Uani 1 1 d . . . . .
O8 O 0.01920(11) 0.10276(10) 0.78315(8) 0.0298(3) Uani 1 1 d . . . . .
N5 N 0.10361(11) 0.15991(11) 0.87749(8) 0.0214(3) Uani 1 1 d . . . . .
C42 C 0.22143(14) 0.29007(13) 0.92808(9) 0.0223(3) Uani 1 1 d . . . . .
C43 C 0.06049(14) 0.31470(13) 0.74811(9) 0.0224(3) Uani 1 1 d . . . . .
N6 N 0.07963(13) 0.24881(12) 1.19468(9) 0.0299(3) Uani 1 1 d . . . . .
C44 C 0.03952(14) 0.32614(13) 1.15834(9) 0.0222(3) Uani 1 1 d . . . . .
C45 C -0.01359(16) 0.42433(14) 1.11181(11) 0.0298(4) Uani 1 1 d . . . . .
H45A H 0.040717 0.487969 1.093535 0.045 Uiso 1 1 calc R U . . .
H45B H -0.090009 0.445723 1.145591 0.045 Uiso 1 1 calc R U . . .
H45C H -0.027169 0.405310 1.065027 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.348(2) . ?
N1 C5 1.350(2) . ?
N1 C24 1.4949(19) 2_656 ?
N2 C14 1.3470(19) . ?
N2 C15 1.3489(19) . ?
N2 C17 1.4950(18) . ?
N3 C32 1.271(2) . ?
N3 C33 1.4199(19) . ?
C1 C2 1.372(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(2) . ?
C3 C6 1.477(2) . ?
C4 C5 1.370(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.400(2) . ?
C6 C11 1.401(2) . ?
C7 C8 1.382(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(2) . ?
C9 C12 1.479(2) . ?
C10 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C12 C16 1.402(2) . ?
C13 C14 1.376(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.372(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.510(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.390(2) . ?
C18 C23 1.396(2) . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(2) . ?
C21 C24 1.511(2) . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.363(2) . ?
C25 C31 1.432(2) 2_656 ?
C25 H25 0.9500 . ?
C26 C27 1.416(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.362(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.429(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.415(2) . ?
C29 C31 1.443(2) 2_656 ?
C30 C31 1.414(2) . ?
C30 C32 1.483(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(2) . ?
C33 C38 1.397(2) . ?
C34 C35 1.389(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(2) . ?
C36 C39 1.506(2) . ?
C37 C38 1.383(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
S1 O2 1.4302(11) . ?
S1 O1 1.4312(11) . ?
S1 N4 1.5813(13) . ?
S1 C40 1.8414(16) . ?
S2 O3 1.4282(11) . ?
S2 O4 1.4300(11) . ?
S2 N4 1.5793(13) . ?
S2 C41 1.8355(17) . ?
F1 C40 1.3355(19) . ?
F2 C40 1.3226(19) . ?
F3 C40 1.3163(19) . ?
F4 C41 1.3321(19) . ?
F5 C41 1.3284(19) . ?
F6 C41 1.3322(19) . ?
S3 O6 1.4298(12) . ?
S3 O5 1.4332(12) . ?
S3 N5 1.5820(14) . ?
S3 C42 1.8415(16) . ?
S4 O7 1.4281(11) . ?
S4 O8 1.4311(12) . ?
S4 N5 1.5782(13) . ?
S4 C43 1.8288(16) . ?
F7 C42 1.3323(19) . ?
F8 C42 1.3267(18) . ?
F9 C42 1.3197(17) . ?
F10 C43 1.3266(18) . ?
F11 C43 1.3297(19) . ?
F12 C43 1.3291(18) . ?
N6 C44 1.136(2) . ?
C44 C45 1.458(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 120.07(13) . . ?
C1 N1 C24 119.70(13) . 2_656 ?
C5 N1 C24 119.88(13) . 2_656 ?
C14 N2 C15 120.56(13) . . ?
C14 N2 C17 119.85(12) . . ?
C15 N2 C17 119.41(12) . . ?
C32 N3 C33 119.74(13) . . ?
N1 C1 C2 120.88(14) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C1 C2 C3 120.67(14) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 116.52(13) . . ?
C4 C3 C6 121.62(13) . . ?
C2 C3 C6 121.80(13) . . ?
C5 C4 C3 120.89(14) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 120.86(14) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C11 118.20(13) . . ?
C7 C6 C3 120.49(13) . . ?
C11 C6 C3 121.22(13) . . ?
C8 C7 C6 120.86(13) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.96(14) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 118.08(13) . . ?
C10 C9 C12 121.63(13) . . ?
C8 C9 C12 120.26(13) . . ?
C11 C10 C9 121.13(13) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C6 120.76(14) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C13 C12 C16 117.00(13) . . ?
C13 C12 C9 121.14(13) . . ?
C16 C12 C9 121.84(13) . . ?
C14 C13 C12 120.90(14) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N2 C14 C13 120.29(14) . . ?
N2 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N2 C15 C16 120.88(13) . . ?
N2 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C12 120.25(13) . . ?
C15 C16 H16 119.9 . . ?
C12 C16 H16 119.9 . . ?
N2 C17 C18 109.32(11) . . ?
N2 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C23 119.54(14) . . ?
C19 C18 C17 120.53(13) . . ?
C23 C18 C17 119.92(13) . . ?
C20 C19 C18 120.33(14) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.18(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.48(14) . . ?
C20 C21 C24 120.24(14) . . ?
C22 C21 C24 120.11(14) . . ?
C23 C22 C21 120.38(14) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C18 119.97(14) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
N1 C24 C21 108.62(11) 2_656 . ?
N1 C24 H24A 110.0 2_656 . ?
C21 C24 H24A 110.0 . . ?
N1 C24 H24B 110.0 2_656 . ?
C21 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
C26 C25 C31 121.64(14) . 2_656 ?
C26 C25 H25 119.2 . . ?
C31 C25 H25 119.2 2_656 . ?
C25 C26 C27 120.03(14) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.50(14) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.49(14) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 122.24(14) . . ?
C30 C29 C31 119.59(13) . 2_656 ?
C28 C29 C31 118.11(13) . 2_656 ?
C31 C30 C29 120.17(14) . . ?
C31 C30 C32 118.26(13) . . ?
C29 C30 C32 121.55(13) . . ?
C30 C31 C25 121.75(14) . 2_656 ?
C30 C31 C29 120.21(13) . 2_656 ?
C25 C31 C29 118.03(13) 2_656 2_656 ?
N3 C32 C30 121.64(13) . . ?
N3 C32 H32 119.2 . . ?
C30 C32 H32 119.2 . . ?
C34 C33 C38 118.69(14) . . ?
C34 C33 N3 122.58(13) . . ?
C38 C33 N3 118.51(13) . . ?
C35 C34 C33 120.40(14) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 121.34(14) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C37 C36 C35 117.65(14) . . ?
C37 C36 C39 121.56(14) . . ?
C35 C36 C39 120.78(14) . . ?
C38 C37 C36 121.55(14) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C33 120.36(14) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 S1 O1 118.69(7) . . ?
O2 S1 N4 116.99(7) . . ?
O1 S1 N4 107.41(7) . . ?
O2 S1 C40 104.98(7) . . ?
O1 S1 C40 103.88(7) . . ?
N4 S1 C40 102.76(7) . . ?
O3 S2 O4 119.47(7) . . ?
O3 S2 N4 108.40(7) . . ?
O4 S2 N4 116.27(7) . . ?
O3 S2 C41 103.48(7) . . ?
O4 S2 C41 104.63(7) . . ?
N4 S2 C41 102.15(7) . . ?
S2 N4 S1 125.20(8) . . ?
F3 C40 F2 108.62(13) . . ?
F3 C40 F1 108.04(13) . . ?
F2 C40 F1 108.09(13) . . ?
F3 C40 S1 111.90(11) . . ?
F2 C40 S1 110.59(11) . . ?
F1 C40 S1 109.48(11) . . ?
F5 C41 F4 108.35(13) . . ?
F5 C41 F6 108.08(13) . . ?
F4 C41 F6 108.34(13) . . ?
F5 C41 S2 111.43(11) . . ?
F4 C41 S2 110.79(11) . . ?
F6 C41 S2 109.75(11) . . ?
O6 S3 O5 118.65(8) . . ?
O6 S3 N5 109.27(8) . . ?
O5 S3 N5 116.52(7) . . ?
O6 S3 C42 103.62(7) . . ?
O5 S3 C42 104.20(7) . . ?
N5 S3 C42 102.12(7) . . ?
O7 S4 O8 118.37(7) . . ?
O7 S4 N5 116.14(7) . . ?
O8 S4 N5 108.57(7) . . ?
O7 S4 C43 104.10(7) . . ?
O8 S4 C43 102.83(7) . . ?
N5 S4 C43 104.90(7) . . ?
S4 N5 S3 125.03(8) . . ?
F9 C42 F8 108.24(12) . . ?
F9 C42 F7 108.54(13) . . ?
F8 C42 F7 108.02(13) . . ?
F9 C42 S3 111.45(11) . . ?
F8 C42 S3 111.67(10) . . ?
F7 C42 S3 108.81(10) . . ?
F10 C43 F12 108.05(13) . . ?
F10 C43 F11 108.54(13) . . ?
F12 C43 F11 108.57(13) . . ?
F10 C43 S4 111.74(11) . . ?
F12 C43 S4 109.00(11) . . ?
F11 C43 S4 110.83(11) . . ?
N6 C44 C45 179.08(18) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -2.1(2) . . . . ?
C24 N1 C1 C2 171.14(13) 2_656 . . . ?
N1 C1 C2 C3 -0.7(2) . . . . ?
C1 C2 C3 C4 3.2(2) . . . . ?
C1 C2 C3 C6 -174.14(14) . . . . ?
C2 C3 C4 C5 -3.0(2) . . . . ?
C6 C3 C4 C5 174.34(13) . . . . ?
C1 N1 C5 C4 2.3(2) . . . . ?
C24 N1 C5 C4 -170.92(13) 2_656 . . . ?
C3 C4 C5 N1 0.3(2) . . . . ?
C4 C3 C6 C7 -157.90(14) . . . . ?
C2 C3 C6 C7 19.3(2) . . . . ?
C4 C3 C6 C11 18.7(2) . . . . ?
C2 C3 C6 C11 -164.12(14) . . . . ?
C11 C6 C7 C8 -0.2(2) . . . . ?
C3 C6 C7 C8 176.52(13) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C7 C8 C9 C12 -177.92(13) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C12 C9 C10 C11 178.41(13) . . . . ?
C9 C10 C11 C6 -0.8(2) . . . . ?
C7 C6 C11 C10 0.7(2) . . . . ?
C3 C6 C11 C10 -175.99(14) . . . . ?
C10 C9 C12 C13 153.39(14) . . . . ?
C8 C9 C12 C13 -28.6(2) . . . . ?
C10 C9 C12 C16 -28.0(2) . . . . ?
C8 C9 C12 C16 149.94(14) . . . . ?
C16 C12 C13 C14 -2.9(2) . . . . ?
C9 C12 C13 C14 175.79(13) . . . . ?
C15 N2 C14 C13 2.7(2) . . . . ?
C17 N2 C14 C13 -172.26(13) . . . . ?
C12 C13 C14 N2 0.0(2) . . . . ?
C14 N2 C15 C16 -2.3(2) . . . . ?
C17 N2 C15 C16 172.66(13) . . . . ?
N2 C15 C16 C12 -0.7(2) . . . . ?
C13 C12 C16 C15 3.2(2) . . . . ?
C9 C12 C16 C15 -175.42(13) . . . . ?
C14 N2 C17 C18 93.16(15) . . . . ?
C15 N2 C17 C18 -81.83(16) . . . . ?
N2 C17 C18 C19 94.37(15) . . . . ?
N2 C17 C18 C23 -83.94(16) . . . . ?
C23 C18 C19 C20 2.4(2) . . . . ?
C17 C18 C19 C20 -175.96(13) . . . . ?
C18 C19 C20 C21 0.7(2) . . . . ?
C19 C20 C21 C22 -3.1(2) . . . . ?
C19 C20 C21 C24 172.17(13) . . . . ?
C20 C21 C22 C23 2.5(2) . . . . ?
C24 C21 C22 C23 -172.83(13) . . . . ?
C21 C22 C23 C18 0.6(2) . . . . ?
C19 C18 C23 C22 -3.0(2) . . . . ?
C17 C18 C23 C22 175.32(13) . . . . ?
C20 C21 C24 N1 -92.49(16) . . . 2_656 ?
C22 C21 C24 N1 82.78(16) . . . 2_656 ?
C31 C25 C26 C27 -2.9(2) 2_656 . . . ?
C25 C26 C27 C28 2.8(2) . . . . ?
C26 C27 C28 C29 0.9(2) . . . . ?
C27 C28 C29 C30 178.52(14) . . . . ?
C27 C28 C29 C31 -4.3(2) . . . 2_656 ?
C28 C29 C30 C31 175.12(13) . . . . ?
C31 C29 C30 C31 -2.0(2) 2_656 . . . ?
C28 C29 C30 C32 -6.4(2) . . . . ?
C31 C29 C30 C32 176.46(13) 2_656 . . . ?
C29 C30 C31 C25 -178.72(13) . . . 2_656 ?
C32 C30 C31 C25 2.8(2) . . . 2_656 ?
C29 C30 C31 C29 2.0(2) . . . 2_656 ?
C32 C30 C31 C29 -176.50(12) . . . 2_656 ?
C33 N3 C32 C30 -174.71(13) . . . . ?
C31 C30 C32 N3 135.32(15) . . . . ?
C29 C30 C32 N3 -43.1(2) . . . . ?
C32 N3 C33 C34 49.1(2) . . . . ?
C32 N3 C33 C38 -136.40(15) . . . . ?
C38 C33 C34 C35 1.4(2) . . . . ?
N3 C33 C34 C35 175.92(13) . . . . ?
C33 C34 C35 C36 -0.8(2) . . . . ?
C34 C35 C36 C37 0.4(2) . . . . ?
C34 C35 C36 C39 -178.51(14) . . . . ?
C35 C36 C37 C38 -0.6(2) . . . . ?
C39 C36 C37 C38 178.34(14) . . . . ?
C36 C37 C38 C33 1.2(2) . . . . ?
C34 C33 C38 C37 -1.6(2) . . . . ?
N3 C33 C38 C37 -176.30(13) . . . . ?
O3 S2 N4 S1 -153.53(9) . . . . ?
O4 S2 N4 S1 -15.59(13) . . . . ?
C41 S2 N4 S1 97.63(11) . . . . ?
O2 S1 N4 S2 -28.97(13) . . . . ?
O1 S1 N4 S2 -165.40(9) . . . . ?
C40 S1 N4 S2 85.41(11) . . . . ?
O2 S1 C40 F3 51.73(13) . . . . ?
O1 S1 C40 F3 177.05(11) . . . . ?
N4 S1 C40 F3 -71.11(12) . . . . ?
O2 S1 C40 F2 172.98(11) . . . . ?
O1 S1 C40 F2 -61.71(13) . . . . ?
N4 S1 C40 F2 50.14(13) . . . . ?
O2 S1 C40 F1 -68.02(12) . . . . ?
O1 S1 C40 F1 57.29(13) . . . . ?
N4 S1 C40 F1 169.13(11) . . . . ?
O3 S2 C41 F5 -175.88(11) . . . . ?
O4 S2 C41 F5 58.29(12) . . . . ?
N4 S2 C41 F5 -63.32(12) . . . . ?
O3 S2 C41 F4 -55.16(12) . . . . ?
O4 S2 C41 F4 179.01(10) . . . . ?
N4 S2 C41 F4 57.40(12) . . . . ?
O3 S2 C41 F6 64.44(12) . . . . ?
O4 S2 C41 F6 -61.40(12) . . . . ?
N4 S2 C41 F6 176.99(11) . . . . ?
O7 S4 N5 S3 -18.48(13) . . . . ?
O8 S4 N5 S3 -154.80(10) . . . . ?
C43 S4 N5 S3 95.82(11) . . . . ?
O6 S3 N5 S4 133.00(10) . . . . ?
O5 S3 N5 S4 -4.92(13) . . . . ?
C42 S3 N5 S4 -117.73(10) . . . . ?
O6 S3 C42 F9 50.24(13) . . . . ?
O5 S3 C42 F9 175.01(11) . . . . ?
N5 S3 C42 F9 -63.29(12) . . . . ?
O6 S3 C42 F8 171.44(11) . . . . ?
O5 S3 C42 F8 -63.80(12) . . . . ?
N5 S3 C42 F8 57.91(12) . . . . ?
O6 S3 C42 F7 -69.41(12) . . . . ?
O5 S3 C42 F7 55.35(12) . . . . ?
N5 S3 C42 F7 177.05(10) . . . . ?
O7 S4 C43 F10 56.03(12) . . . . ?
O8 S4 C43 F10 -179.93(11) . . . . ?
N5 S4 C43 F10 -66.44(12) . . . . ?
O7 S4 C43 F12 -63.32(12) . . . . ?
O8 S4 C43 F12 60.72(12) . . . . ?
N5 S4 C43 F12 174.20(10) . . . . ?
O7 S4 C43 F11 177.24(10) . . . . ?
O8 S4 C43 F11 -58.72(12) . . . . ?
N5 S4 C43 F11 54.76(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O1 0.95 2.48 3.4159(19) 168.9 2_666 yes
C2 H2 N4 0.95 2.63 3.3002(19) 128.0 2_666 yes
C4 H4 O8 0.95 2.30 3.1201(19) 144.2 2_656 yes
C13 H13 O4 0.95 2.44 3.0514(18) 122.2 . yes
C14 H14 O2 0.95 2.37 3.3076(18) 168.5 . yes
C14 H14 O4 0.95 2.58 3.1184(18) 116.2 . yes
C15 H15 N6 0.95 2.35 3.304(2) 177.7 2_657 yes
C16 H16 N3 0.95 2.52 3.2052(19) 129.5 . yes
C17 H17A O7 0.99 2.47 3.1559(19) 126.0 1_655 yes
C17 H17B O6 0.99 2.51 3.3558(18) 142.7 2_657 yes
C24 H24A F1 0.99 2.46 3.422(2) 163.5 2_657 yes
C24 H24B O7 0.99 2.34 3.1305(18) 136.8 2_557 yes
C45 H45B F8 0.98 2.51 3.2525(19) 132.9 2_567 yes
C45 H45C O5 0.98 2.46 3.343(2) 149.8 . yes

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.047



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/isopropyl ether'
####################################################################### 
# 
# 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_mo_Arslan011_0m_4_a
_database_code_depnum_ccdc_archive 'CCDC 2277357'
loop_
_audit_author_name
_audit_author_address
'Robert Pike'
;College of William and Mary
United States of America
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(1E,1'E)-1,1'-(anthracene-9,10-diyl)bis(N-(4-(tert-butyl)phenyl)methanimine)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 N2'
_chemical_formula_sum            'C36 H36 N2'
_chemical_formula_weight         496.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.1032(13)
_cell_length_b                   8.943(2)
_cell_length_c                   13.218(3)
_cell_angle_alpha                79.840(4)
_cell_angle_beta                 81.504(4)
_cell_angle_gamma                75.748(4)
_cell_volume                     684.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2421
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      26.08

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             266
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.629
_exptl_crystal_size_mid          0.484
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_special_details           
; 
 Two-component rotational twin. Major component and overlaps used in solution.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2604
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         26.124
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             2604
_reflns_number_gt                1749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.7 (CCDC, 2016)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.7824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2604
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1620
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6622(5) 0.6924(4) 0.3211(2) 0.0181(7) Uani 1 1 d . . . . .
C1 C 0.8644(6) 0.7278(4) 0.5000(3) 0.0188(8) Uani 1 1 d . . . . .
H1 H 0.868131 0.651123 0.457892 0.023 Uiso 1 1 calc R U . . .
C2 C 1.0327(6) 0.7064(4) 0.5620(3) 0.0195(8) Uani 1 1 d . . . . .
H2 H 1.153259 0.616039 0.561640 0.023 Uiso 1 1 calc R U . . .
C3 C 1.0301(6) 0.8170(4) 0.6269(3) 0.0181(8) Uani 1 1 d . . . . .
H3 H 1.148608 0.800956 0.669590 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8575(6) 0.9464(4) 0.6280(3) 0.0177(8) Uani 1 1 d . . . . .
H4 H 0.855339 1.018444 0.673291 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6782(6) 0.9773(4) 0.5626(3) 0.0163(8) Uani 1 1 d . . . . .
C6 C 0.6812(6) 0.8647(4) 0.4972(3) 0.0158(8) Uani 1 1 d . . . . .
C7 C 0.5016(6) 0.8880(4) 0.4348(3) 0.0157(8) Uani 1 1 d . . . . .
C8 C 0.4882(6) 0.7728(4) 0.3693(3) 0.0156(8) Uani 1 1 d . . . . .
H8 H 0.342481 0.757835 0.362695 0.019 Uiso 1 1 calc R U . . .
C9 C 0.6311(6) 0.5789(4) 0.2644(3) 0.0157(8) Uani 1 1 d . . . . .
C10 C 0.7921(6) 0.5443(4) 0.1801(3) 0.0195(8) Uani 1 1 d . . . . .
H10 H 0.911127 0.598612 0.161843 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7797(6) 0.4305(4) 0.1224(3) 0.0176(8) Uani 1 1 d . . . . .
H11 H 0.887915 0.410973 0.064042 0.021 Uiso 1 1 calc R U . . .
C12 C 0.6128(6) 0.3457(4) 0.1486(3) 0.0153(8) Uani 1 1 d . . . . .
C13 C 0.4525(6) 0.3803(4) 0.2345(3) 0.0189(8) Uani 1 1 d . . . . .
H13 H 0.336166 0.323792 0.254159 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4614(6) 0.4953(4) 0.2910(3) 0.0186(8) Uani 1 1 d . . . . .
H14 H 0.350830 0.517020 0.348286 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6123(6) 0.2097(4) 0.0917(3) 0.0158(8) Uani 1 1 d . . . . .
C16 C 0.7429(7) 0.2249(5) -0.0178(3) 0.0242(9) Uani 1 1 d . . . . .
H16A H 0.728474 0.141157 -0.053496 0.036 Uiso 1 1 calc R U . . .
H16B H 0.903820 0.216939 -0.012276 0.036 Uiso 1 1 calc R U . . .
H16C H 0.678995 0.326124 -0.056940 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7262(7) 0.0570(4) 0.1555(3) 0.0243(9) Uani 1 1 d . . . . .
H17A H 0.726392 -0.031195 0.120788 0.036 Uiso 1 1 calc R U . . .
H17B H 0.641663 0.045422 0.224435 0.036 Uiso 1 1 calc R U . . .
H17C H 0.883074 0.059412 0.162099 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3685(6) 0.2042(5) 0.0796(3) 0.0239(9) Uani 1 1 d . . . . .
H18A H 0.372016 0.117542 0.042745 0.036 Uiso 1 1 calc R U . . .
H18B H 0.294445 0.302498 0.040275 0.036 Uiso 1 1 calc R U . . .
H18C H 0.283361 0.188984 0.148097 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.279(5) . ?
N1 C9 1.427(5) . ?
C1 C2 1.364(5) . ?
C1 C6 1.440(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.415(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.438(5) . ?
C4 H4 0.9500 . ?
C5 C7 1.417(5) 2_676 ?
C5 C6 1.433(5) . ?
C6 C7 1.421(5) . ?
C7 C8 1.482(5) . ?
C8 H8 0.9500 . ?
C9 C14 1.391(5) . ?
C9 C10 1.397(5) . ?
C10 C11 1.397(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(5) . ?
C12 C15 1.540(5) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C18 1.533(5) . ?
C15 C17 1.536(5) . ?
C15 C16 1.546(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C9 119.0(3) . . ?
C2 C1 C6 121.0(4) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C7 C5 C6 120.6(3) 2_676 . ?
C7 C5 C4 121.3(3) 2_676 . ?
C6 C5 C4 118.1(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 C1 122.0(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C7 C6 119.7(3) 2_676 . ?
C5 C7 C8 117.7(3) 2_676 . ?
C6 C7 C8 122.5(3) . . ?
N1 C8 C7 123.6(3) . . ?
N1 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C14 C9 C10 118.6(3) . . ?
C14 C9 N1 124.6(3) . . ?
C10 C9 N1 116.7(3) . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 117.7(3) . . ?
C11 C12 C15 121.4(3) . . ?
C13 C12 C15 120.8(3) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C18 C15 C17 109.4(3) . . ?
C18 C15 C12 110.8(3) . . ?
C17 C15 C12 108.2(3) . . ?
C18 C15 C16 107.5(3) . . ?
C17 C15 C16 109.1(3) . . ?
C12 C15 C16 111.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.1(6) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C7 179.5(4) . . . 2_676 ?
C3 C4 C5 C6 1.8(5) . . . . ?
C7 C5 C6 C7 -0.3(6) 2_676 . . . ?
C4 C5 C6 C7 177.4(3) . . . . ?
C7 C5 C6 C1 -178.2(3) 2_676 . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C2 C1 C6 C7 -178.7(4) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
C5 C6 C7 C5 0.3(6) . . . 2_676 ?
C1 C6 C7 C5 178.1(4) . . . 2_676 ?
C5 C6 C7 C8 -177.0(3) . . . . ?
C1 C6 C7 C8 0.8(6) . . . . ?
C9 N1 C8 C7 176.8(3) . . . . ?
C5 C7 C8 N1 146.0(4) 2_676 . . . ?
C6 C7 C8 N1 -36.6(6) . . . . ?
C8 N1 C9 C14 -31.3(5) . . . . ?
C8 N1 C9 C10 152.7(3) . . . . ?
C14 C9 C10 C11 1.4(5) . . . . ?
N1 C9 C10 C11 177.7(3) . . . . ?
C9 C10 C11 C12 -2.0(6) . . . . ?
C10 C11 C12 C13 1.3(5) . . . . ?
C10 C11 C12 C15 -174.1(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C15 C12 C13 C14 175.3(3) . . . . ?
C12 C13 C14 C9 -0.5(6) . . . . ?
C10 C9 C14 C13 -0.2(5) . . . . ?
N1 C9 C14 C13 -176.1(3) . . . . ?
C11 C12 C15 C18 -143.5(3) . . . . ?
C13 C12 C15 C18 41.3(5) . . . . ?
C11 C12 C15 C17 96.6(4) . . . . ?
C13 C12 C15 C17 -78.5(4) . . . . ?
C11 C12 C15 C16 -23.6(5) . . . . ?
C13 C12 C15 C16 161.2(3) . . . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.086



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_p21onc_a
_database_code_depnum_ccdc_archive 'CCDC 2277359'
loop_
_audit_author_name
_audit_author_address
'Robert Pike'
;College of William and Mary
United States of America
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(1E,1'E)-1,1'-(anthracene-9,10-diyl)bis(N-p-tolylmethanimine)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 N2'
_chemical_formula_sum            'C30 H24 N2'
_chemical_formula_weight         412.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   16.2355(7)
_cell_length_b                   5.7098(3)
_cell_length_c                   11.9788(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.9840(10)
_cell_angle_gamma                90
_cell_volume                     1082.06(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6314
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.99

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15966
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.287
_diffrn_reflns_theta_max         26.136
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2157
_reflns_number_gt                1890
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.7 (CCDC, 2016)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+0.4123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2157
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.28979(6) 0.78760(17) 0.52419(8) 0.0171(2) Uani 1 1 d . . . . .
C1 C 0.35914(7) 0.69518(19) 0.51304(9) 0.0151(2) Uani 1 1 d . . . . .
H1 H 0.364587 0.529604 0.511735 0.018 Uiso 1 1 calc R U . . .
C2 C 0.42026(7) 1.03427(19) 0.42336(9) 0.0142(2) Uani 1 1 d . . . . .
C3 C 0.43137(7) 0.84694(19) 0.50211(9) 0.0142(2) Uani 1 1 d . . . . .
C4 C 0.51044(7) 0.80874(19) 0.57795(9) 0.0141(2) Uani 1 1 d . . . . .
C5 C 0.52362(7) 0.6219(2) 0.65991(9) 0.0171(2) Uani 1 1 d . . . . .
H5 H 0.478782 0.516006 0.661524 0.021 Uiso 1 1 calc R U . . .
C6 C 0.59931(7) 0.5933(2) 0.73563(9) 0.0189(3) Uani 1 1 d . . . . .
H6 H 0.607207 0.465226 0.787549 0.023 Uiso 1 1 calc R U . . .
C7 C 0.66640(7) 0.7537(2) 0.73743(9) 0.0187(3) Uani 1 1 d . . . . .
H7 H 0.718094 0.736104 0.792637 0.022 Uiso 1 1 calc R U . . .
C8 C 0.65705(7) 0.9323(2) 0.66054(9) 0.0166(2) Uani 1 1 d . . . . .
H8 H 0.702758 1.037242 0.662461 0.020 Uiso 1 1 calc R U . . .
C9 C 0.22381(7) 0.6396(2) 0.54270(10) 0.0168(2) Uani 1 1 d . . . . .
C10 C 0.18277(7) 0.7087(2) 0.62801(10) 0.0197(3) Uani 1 1 d . . . . .
H10 H 0.197196 0.853044 0.666932 0.024 Uiso 1 1 calc R U . . .
C11 C 0.12100(7) 0.5671(2) 0.65607(10) 0.0221(3) Uani 1 1 d . . . . .
H11 H 0.095153 0.613189 0.716328 0.027 Uiso 1 1 calc R U . . .
C12 C 0.09608(7) 0.3587(2) 0.59774(10) 0.0210(3) Uani 1 1 d . . . . .
C13 C 0.13499(7) 0.2963(2) 0.50930(10) 0.0212(3) Uani 1 1 d . . . . .
H13 H 0.117665 0.157444 0.466804 0.025 Uiso 1 1 calc R U . . .
C14 C 0.19870(7) 0.4334(2) 0.48206(10) 0.0191(3) Uani 1 1 d . . . . .
H14 H 0.224988 0.386685 0.422328 0.023 Uiso 1 1 calc R U . . .
C15 C 0.02829(8) 0.2090(2) 0.63002(12) 0.0280(3) Uani 1 1 d . . . . .
H15A H 0.033048 0.048081 0.603695 0.042 Uiso 1 1 calc R U . . .
H15B H -0.027486 0.271907 0.593870 0.042 Uiso 1 1 calc R U . . .
H15C H 0.035332 0.209847 0.713449 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.2774(14) . ?
N1 C9 1.4204(14) . ?
C1 C3 1.4872(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.4108(15) . ?
C2 C8 1.4336(15) 3_676 ?
C2 C4 1.4414(15) 3_676 ?
C3 C4 1.4131(15) . ?
C4 C5 1.4329(16) . ?
C5 C6 1.3633(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.4192(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.3597(16) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.3951(16) . ?
C9 C10 1.3964(16) . ?
C10 C11 1.3870(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.3932(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.3961(17) . ?
C12 C15 1.5109(16) . ?
C13 C14 1.3934(16) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 118.95(10) . . ?
N1 C1 C3 119.96(10) . . ?
N1 C1 H1 120.0 . . ?
C3 C1 H1 120.0 . . ?
C3 C2 C8 122.00(10) . 3_676 ?
C3 C2 C4 119.74(10) . 3_676 ?
C8 C2 C4 118.18(10) 3_676 3_676 ?
C2 C3 C4 120.54(10) . . ?
C2 C3 C1 121.05(9) . . ?
C4 C3 C1 118.28(9) . . ?
C3 C4 C5 121.98(10) . . ?
C3 C4 C2 119.71(10) . 3_676 ?
C5 C4 C2 118.27(10) . 3_676 ?
C6 C5 C4 121.24(10) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.45(10) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.34(10) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C2 121.44(10) . 3_676 ?
C7 C8 H8 119.3 . . ?
C2 C8 H8 119.3 3_676 . ?
C14 C9 C10 119.20(10) . . ?
C14 C9 N1 124.27(10) . . ?
C10 C9 N1 116.54(10) . . ?
C11 C10 C9 120.17(11) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.38(11) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 117.94(11) . . ?
C11 C12 C15 120.07(11) . . ?
C13 C12 C15 121.99(11) . . ?
C14 C13 C12 121.38(11) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 119.85(10) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C3 -175.54(9) . . . . ?
C8 C2 C3 C4 175.20(10) 3_676 . . . ?
C4 C2 C3 C4 -1.46(17) 3_676 . . . ?
C8 C2 C3 C1 -9.02(15) 3_676 . . . ?
C4 C2 C3 C1 174.32(9) 3_676 . . . ?
N1 C1 C3 C2 -49.29(14) . . . . ?
N1 C1 C3 C4 126.59(11) . . . . ?
C2 C3 C4 C5 179.24(10) . . . . ?
C1 C3 C4 C5 3.34(15) . . . . ?
C2 C3 C4 C2 1.46(17) . . . 3_676 ?
C1 C3 C4 C2 -174.43(9) . . . 3_676 ?
C3 C4 C5 C6 -177.26(10) . . . . ?
C2 C4 C5 C6 0.54(16) 3_676 . . . ?
C4 C5 C6 C7 2.05(17) . . . . ?
C5 C6 C7 C8 -2.65(17) . . . . ?
C6 C7 C8 C2 0.57(17) . . . 3_676 ?
C1 N1 C9 C14 -44.68(15) . . . . ?
C1 N1 C9 C10 135.01(11) . . . . ?
C14 C9 C10 C11 3.47(17) . . . . ?
N1 C9 C10 C11 -176.24(10) . . . . ?
C9 C10 C11 C12 -2.46(18) . . . . ?
C10 C11 C12 C13 -0.27(18) . . . . ?
C10 C11 C12 C15 -179.70(11) . . . . ?
C11 C12 C13 C14 1.99(18) . . . . ?
C15 C12 C13 C14 -178.60(11) . . . . ?
C12 C13 C14 C9 -0.96(18) . . . . ?
C10 C9 C14 C13 -1.78(17) . . . . ?
N1 C9 C14 C13 177.91(10) . . . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.039



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_mo_Arslan012_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2277358'
loop_
_audit_author_name
_audit_author_address
'Robert Pike'
;College of William and Mary
United States of America
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"9,16,27,34-Tetra-azonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2,4,6,8,11,13,16,18,20,22,24,26,29,31,34,37,39,41,43,45,47,49,51-tetracosaene tetrakis(triflate) (1E,1'E)-1,1'-(anthracene-9,10-diyl)bis(N-phenylmethanimine) bis(aniline)"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C28 H20 N2, C48 H40 N4, 4(C F3 O3 S), 2(C6 H7 N)'
_chemical_formula_sum            'C92 H74 F12 N8 O12 S4'
_chemical_formula_weight         1839.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   11.6339(17)
_cell_length_b                   20.236(3)
_cell_length_c                   18.043(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.544(3)
_cell_angle_gamma                90
_cell_volume                     4146.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.97

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             1900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    0.212
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_special_details           
; 
 ?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55735
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.533
_diffrn_reflns_theta_max         26.089
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8206
_reflns_number_gt                6809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.7 (CCDC, 2016)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+3.4032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8206
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.01206(14) 0.49092(8) 0.29569(9) 0.0235(3) Uani 1 1 d . . . . .
C1 C -0.10380(16) 0.32526(9) 0.48814(12) 0.0237(4) Uani 1 1 d . . . . .
H1 H -0.138428 0.284754 0.468021 0.028 Uiso 1 1 calc R U . . .
C2 C -0.09544(16) 0.37638(9) 0.44025(11) 0.0217(4) Uani 1 1 d . . . . .
H2 H -0.121857 0.370479 0.387028 0.026 Uiso 1 1 calc R U . . .
C3 C -0.04733(14) 0.43887(8) 0.46912(10) 0.0177(4) Uani 1 1 d . . . . .
C4 C -0.03202(14) 0.49123(9) 0.42016(10) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.01242(14) 0.55288(9) 0.45006(10) 0.0178(4) Uani 1 1 d . . . . .
C6 C 0.01835(16) 0.60895(9) 0.40261(11) 0.0215(4) Uani 1 1 d . . . . .
H6 H -0.008306 0.604846 0.349187 0.026 Uiso 1 1 calc R U . . .
C7 C 0.06142(16) 0.66803(9) 0.43254(12) 0.0242(4) Uani 1 1 d . . . . .
H7 H 0.063022 0.704837 0.400097 0.029 Uiso 1 1 calc R U . . .
N2 N 0.04162(12) 0.15461(7) 0.47707(8) 0.0172(3) Uani 1 1 d . . . . .
N3 N 0.40850(12) 0.66970(7) 0.47182(9) 0.0180(3) Uani 1 1 d . . . . .
C8 C -0.06187(16) 0.47953(8) 0.33712(11) 0.0199(4) Uani 1 1 d . . . . .
H8 H -0.137792 0.463166 0.314153 0.024 Uiso 1 1 calc R U . . .
C9 C -0.02338(17) 0.47849(9) 0.21628(11) 0.0241(4) Uani 1 1 d . . . . .
C10 C -0.13291(17) 0.49765(10) 0.17353(12) 0.0261(4) Uani 1 1 d . . . . .
H10 H -0.187448 0.519644 0.197285 0.031 Uiso 1 1 calc R U . . .
C11 C -0.16221(19) 0.48456(10) 0.09615(12) 0.0320(5) Uani 1 1 d . . . . .
H11 H -0.237254 0.497322 0.067290 0.038 Uiso 1 1 calc R U . . .
C12 C -0.0834(2) 0.45320(11) 0.06072(13) 0.0360(5) Uani 1 1 d . . . . .
H12 H -0.104476 0.443881 0.007899 0.043 Uiso 1 1 calc R U . . .
C13 C 0.0267(2) 0.43539(11) 0.10270(13) 0.0361(5) Uani 1 1 d . . . . .
H13 H 0.081599 0.414431 0.078363 0.043 Uiso 1 1 calc R U . . .
C14 C 0.05703(18) 0.44800(10) 0.17999(12) 0.0305(5) Uani 1 1 d . . . . .
H14 H 0.132750 0.435875 0.208372 0.037 Uiso 1 1 calc R U . . .
C15 C 0.02974(15) 0.18897(9) 0.41170(10) 0.0187(4) Uani 1 1 d . . . . .
H15 H -0.022416 0.173326 0.367151 0.022 Uiso 1 1 calc R U . . .
C16 C 0.09189(15) 0.24611(9) 0.40871(10) 0.0185(4) Uani 1 1 d . . . . .
H16 H 0.083070 0.269383 0.362080 0.022 Uiso 1 1 calc R U . . .
C17 C 0.16842(14) 0.27046(8) 0.47400(10) 0.0160(3) Uani 1 1 d . . . . .
C18 C 0.18527(16) 0.23064(9) 0.53877(10) 0.0206(4) Uani 1 1 d . . . . .
H18 H 0.242082 0.243029 0.582792 0.025 Uiso 1 1 calc R U . . .
C19 C 0.12086(16) 0.17382(9) 0.53972(10) 0.0206(4) Uani 1 1 d . . . . .
H19 H 0.132119 0.147925 0.584635 0.025 Uiso 1 1 calc R U . . .
C20 C 0.22045(14) 0.33734(8) 0.47477(10) 0.0158(3) Uani 1 1 d . . . . .
C21 C 0.22446(15) 0.37013(9) 0.40717(10) 0.0184(4) Uani 1 1 d . . . . .
H21 H 0.201152 0.347653 0.360073 0.022 Uiso 1 1 calc R U . . .
C22 C 0.26209(15) 0.43500(9) 0.40834(10) 0.0193(4) Uani 1 1 d . . . . .
H22 H 0.263452 0.456687 0.361838 0.023 Uiso 1 1 calc R U . . .
C23 C 0.29816(14) 0.46927(8) 0.47675(10) 0.0163(3) Uani 1 1 d . . . . .
C24 C 0.29684(16) 0.43614(9) 0.54454(10) 0.0198(4) Uani 1 1 d . . . . .
H24 H 0.322205 0.458215 0.591733 0.024 Uiso 1 1 calc R U . . .
C25 C 0.25861(16) 0.37112(9) 0.54313(10) 0.0202(4) Uani 1 1 d . . . . .
H25 H 0.258403 0.349149 0.589633 0.024 Uiso 1 1 calc R U . . .
C26 C 0.33558(14) 0.53941(8) 0.47634(10) 0.0165(4) Uani 1 1 d . . . . .
C27 C 0.29801(15) 0.57865(9) 0.41164(10) 0.0191(4) Uani 1 1 d . . . . .
H27 H 0.246379 0.560642 0.368240 0.023 Uiso 1 1 calc R U . . .
C28 C 0.33526(16) 0.64290(9) 0.41050(10) 0.0206(4) Uani 1 1 d . . . . .
H28 H 0.309378 0.668895 0.366174 0.025 Uiso 1 1 calc R U . . .
C29 C 0.44403(15) 0.63396(9) 0.53568(11) 0.0205(4) Uani 1 1 d . . . . .
H29 H 0.493839 0.653560 0.578802 0.025 Uiso 1 1 calc R U . . .
C30 C 0.40879(16) 0.56927(9) 0.53901(11) 0.0207(4) Uani 1 1 d . . . . .
H30 H 0.434557 0.544682 0.584428 0.025 Uiso 1 1 calc R U . . .
C31 C 0.44405(16) 0.74082(8) 0.46905(11) 0.0208(4) Uani 1 1 d . . . . .
H31A H 0.462825 0.750397 0.419185 0.025 Uiso 1 1 calc R U . . .
H31B H 0.515606 0.749224 0.508961 0.025 Uiso 1 1 calc R U . . .
C32 C 0.34576(15) 0.78579(8) 0.48103(10) 0.0183(4) Uani 1 1 d . . . . .
C33 C 0.25835(16) 0.80597(9) 0.41941(10) 0.0202(4) Uani 1 1 d . . . . .
H33 H 0.263477 0.794042 0.369306 0.024 Uiso 1 1 calc R U . . .
C34 C 0.16371(16) 0.84352(8) 0.43110(10) 0.0193(4) Uani 1 1 d . . . . .
H34 H 0.103457 0.856166 0.389010 0.023 Uiso 1 1 calc R U . . .
C35 C 0.15674(15) 0.86265(8) 0.50404(10) 0.0173(4) Uani 1 1 d . . . . .
C36 C 0.24621(16) 0.84454(9) 0.56528(10) 0.0196(4) Uani 1 1 d . . . . .
H36 H 0.243338 0.858637 0.615064 0.024 Uiso 1 1 calc R U . . .
C37 C 0.33971(16) 0.80594(9) 0.55392(10) 0.0200(4) Uani 1 1 d . . . . .
H37 H 0.399796 0.793233 0.596080 0.024 Uiso 1 1 calc R U . . .
C38 C 0.04742(15) 0.89755(8) 0.51736(10) 0.0188(4) Uani 1 1 d . . . . .
H38A H 0.066568 0.923603 0.564893 0.023 Uiso 1 1 calc R U . . .
H38B H 0.016045 0.927930 0.474759 0.023 Uiso 1 1 calc R U . . .
S1 S 0.56799(4) 0.48631(2) 0.21558(2) 0.01770(11) Uani 1 1 d . . . . .
F1 F 0.40453(12) 0.41073(6) 0.25125(8) 0.0440(3) Uani 1 1 d . . . . .
F2 F 0.40106(11) 0.51241(6) 0.28672(7) 0.0362(3) Uani 1 1 d . . . . .
F3 F 0.33881(10) 0.48560(7) 0.16843(8) 0.0426(3) Uani 1 1 d . . . . .
O1 O 0.64156(12) 0.46952(8) 0.28788(8) 0.0317(3) Uani 1 1 d . . . . .
O2 O 0.57482(11) 0.44215(7) 0.15412(7) 0.0250(3) Uani 1 1 d . . . . .
O3 O 0.56675(13) 0.55552(7) 0.19609(8) 0.0303(3) Uani 1 1 d . . . . .
C39 C 0.42017(17) 0.47292(10) 0.23077(12) 0.0265(4) Uani 1 1 d . . . . .
S2 S 0.33802(4) 0.22719(2) 0.29046(3) 0.02143(11) Uani 1 1 d . . . . .
F4 F 0.27571(17) 0.10374(8) 0.26830(10) 0.0728(6) Uani 1 1 d . . . . .
F5 F 0.27198(16) 0.13805(8) 0.37895(10) 0.0692(5) Uani 1 1 d . . . . .
F6 F 0.43532(12) 0.11685(6) 0.35009(10) 0.0530(4) Uani 1 1 d . . . . .
O4 O 0.21636(11) 0.24547(7) 0.26208(8) 0.0280(3) Uani 1 1 d . . . . .
O5 O 0.39390(15) 0.26137(7) 0.35810(10) 0.0465(5) Uani 1 1 d . . . . .
O6 O 0.40456(16) 0.22072(10) 0.23344(11) 0.0550(5) Uani 1 1 d . . . . .
C40 C 0.32993(18) 0.14218(10) 0.32434(12) 0.0309(5) Uani 1 1 d . . . . .
N4 N 0.48338(14) 0.32155(8) 0.71222(9) 0.0246(3) Uani 1 1 d . . . . .
H4A H 0.477571 0.364912 0.711459 0.029 Uiso 1 1 calc R U . . .
H4B H 0.548643 0.302513 0.706007 0.029 Uiso 1 1 calc R U . . .
C41 C 0.38928(16) 0.28304(9) 0.72326(10) 0.0199(4) Uani 1 1 d . . . . .
C42 C 0.39501(18) 0.21384(10) 0.72137(11) 0.0271(4) Uani 1 1 d . . . . .
H42 H 0.464882 0.192712 0.714518 0.033 Uiso 1 1 calc R U . . .
C43 C 0.2987(2) 0.17612(10) 0.72951(11) 0.0329(5) Uani 1 1 d . . . . .
H43 H 0.303346 0.129292 0.727863 0.039 Uiso 1 1 calc R U . . .
C44 C 0.1958(2) 0.20569(11) 0.73999(11) 0.0330(5) Uani 1 1 d . . . . .
H44 H 0.130868 0.179469 0.746233 0.040 Uiso 1 1 calc R U . . .
C45 C 0.18920(18) 0.27409(10) 0.74124(11) 0.0270(4) Uani 1 1 d . . . . .
H45 H 0.118751 0.294866 0.747607 0.032 Uiso 1 1 calc R U . . .
C46 C 0.28471(16) 0.31245(9) 0.73325(10) 0.0203(4) Uani 1 1 d . . . . .
H46 H 0.279068 0.359255 0.734579 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.277(2) . ?
N1 C9 1.425(3) . ?
C1 C2 1.365(3) . ?
C1 C7 1.415(3) 3_566 ?
C1 H1 0.9500 . ?
C2 C3 1.434(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(3) . ?
C3 C5 1.436(3) 3_566 ?
C4 C5 1.412(2) . ?
C4 C8 1.482(3) . ?
C5 C6 1.432(3) . ?
C6 C7 1.362(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N2 C15 1.350(2) . ?
N2 C19 1.351(2) . ?
N2 C38 1.498(2) 3_566 ?
N3 C29 1.347(2) . ?
N3 C28 1.355(2) . ?
N3 C31 1.501(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(3) . ?
C9 C14 1.397(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.371(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(2) . ?
C17 C20 1.481(2) . ?
C18 C19 1.375(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.396(2) . ?
C20 C21 1.398(2) . ?
C21 C22 1.383(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 C26 1.485(2) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C30 1.397(3) . ?
C26 C27 1.401(3) . ?
C27 C28 1.372(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.513(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.393(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(2) . ?
C35 C38 1.519(2) . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
S1 O1 1.4370(14) . ?
S1 O2 1.4398(13) . ?
S1 O3 1.4432(14) . ?
S1 C39 1.820(2) . ?
F1 C39 1.335(2) . ?
F2 C39 1.343(2) . ?
F3 C39 1.328(2) . ?
S2 O6 1.4215(17) . ?
S2 O5 1.4303(15) . ?
S2 O4 1.4448(14) . ?
S2 C40 1.835(2) . ?
F4 C40 1.322(2) . ?
F5 C40 1.312(3) . ?
F6 C40 1.317(2) . ?
N4 C41 1.393(2) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C41 C46 1.401(3) . ?
C41 C42 1.403(3) . ?
C42 C43 1.390(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C9 118.18(16) . . ?
C2 C1 C7 120.69(17) . 3_566 ?
C2 C1 H1 119.7 . . ?
C7 C1 H1 119.7 3_566 . ?
C1 C2 C3 120.94(18) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 121.70(17) . . ?
C4 C3 C5 120.04(16) . 3_566 ?
C2 C3 C5 118.25(16) . 3_566 ?
C5 C4 C3 120.55(17) . . ?
C5 C4 C8 120.90(16) . . ?
C3 C4 C8 118.55(16) . . ?
C4 C5 C6 122.20(17) . . ?
C4 C5 C3 119.35(16) . 3_566 ?
C6 C5 C3 118.38(16) . 3_566 ?
C7 C6 C5 121.33(18) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C1 120.16(18) . 3_566 ?
C6 C7 H7 119.9 . . ?
C1 C7 H7 119.9 3_566 . ?
C15 N2 C19 120.29(15) . . ?
C15 N2 C38 118.72(14) . 3_566 ?
C19 N2 C38 120.19(15) . 3_566 ?
C29 N3 C28 120.36(15) . . ?
C29 N3 C31 120.50(15) . . ?
C28 N3 C31 119.05(15) . . ?
N1 C8 C4 121.55(16) . . ?
N1 C8 H8 119.2 . . ?
C4 C8 H8 119.2 . . ?
C10 C9 C14 119.24(19) . . ?
C10 C9 N1 122.52(17) . . ?
C14 C9 N1 118.20(18) . . ?
C11 C10 C9 119.91(19) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N2 C15 C16 120.92(16) . . ?
N2 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 120.47(16) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 116.61(16) . . ?
C18 C17 C20 122.41(16) . . ?
C16 C17 C20 120.81(16) . . ?
C19 C18 C17 120.98(17) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
N2 C19 C18 120.33(16) . . ?
N2 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C25 C20 C21 118.30(16) . . ?
C25 C20 C17 120.44(16) . . ?
C21 C20 C17 121.09(15) . . ?
C22 C21 C20 120.52(16) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.17(17) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 118.44(16) . . ?
C24 C23 C26 121.45(16) . . ?
C22 C23 C26 120.11(16) . . ?
C25 C24 C23 120.22(16) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 121.32(17) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C30 C26 C27 117.03(16) . . ?
C30 C26 C23 122.50(16) . . ?
C27 C26 C23 120.47(16) . . ?
C28 C27 C26 120.47(17) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
N3 C28 C27 120.79(17) . . ?
N3 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
N3 C29 C30 120.57(17) . . ?
N3 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C26 120.74(17) . . ?
C29 C30 H30 119.6 . . ?
C26 C30 H30 119.6 . . ?
N3 C31 C32 110.46(14) . . ?
N3 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N3 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C37 C32 C33 119.28(17) . . ?
C37 C32 C31 120.37(16) . . ?
C33 C32 C31 120.32(16) . . ?
C34 C33 C32 120.20(17) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.42(17) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.36(16) . . ?
C34 C35 C38 120.14(16) . . ?
C36 C35 C38 120.28(16) . . ?
C37 C36 C35 120.33(17) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C32 120.35(17) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
N2 C38 C35 107.34(13) 3_566 . ?
N2 C38 H38A 110.2 3_566 . ?
C35 C38 H38A 110.2 . . ?
N2 C38 H38B 110.2 3_566 . ?
C35 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
O1 S1 O2 115.51(8) . . ?
O1 S1 O3 115.03(9) . . ?
O2 S1 O3 114.46(8) . . ?
O1 S1 C39 102.95(9) . . ?
O2 S1 C39 103.63(9) . . ?
O3 S1 C39 102.79(9) . . ?
F3 C39 F1 107.56(17) . . ?
F3 C39 F2 108.52(16) . . ?
F1 C39 F2 107.33(16) . . ?
F3 C39 S1 111.51(14) . . ?
F1 C39 S1 111.85(13) . . ?
F2 C39 S1 109.92(13) . . ?
O6 S2 O5 116.36(12) . . ?
O6 S2 O4 114.37(10) . . ?
O5 S2 O4 114.04(9) . . ?
O6 S2 C40 103.30(11) . . ?
O5 S2 C40 102.47(10) . . ?
O4 S2 C40 103.94(9) . . ?
F5 C40 F6 107.52(19) . . ?
F5 C40 F4 107.4(2) . . ?
F6 C40 F4 107.08(18) . . ?
F5 C40 S2 112.45(15) . . ?
F6 C40 S2 111.80(15) . . ?
F4 C40 S2 110.32(15) . . ?
C41 N4 H4A 120.0 . . ?
C41 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N4 C41 C46 120.81(17) . . ?
N4 C41 C42 120.80(17) . . ?
C46 C41 C42 118.33(18) . . ?
C43 C42 C41 120.13(19) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 121.11(19) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 119.05(19) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 120.52(19) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.85(18) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?

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
C7 C1 C2 C3 -2.2(3) 3_566 . . . ?
C1 C2 C3 C4 176.48(17) . . . . ?
C1 C2 C3 C5 -2.4(3) . . . 3_566 ?
C2 C3 C4 C5 178.19(16) . . . . ?
C5 C3 C4 C5 -2.9(3) 3_566 . . . ?
C2 C3 C4 C8 -2.7(2) . . . . ?
C5 C3 C4 C8 176.11(15) 3_566 . . . ?
C3 C4 C5 C6 -173.73(16) . . . . ?
C8 C4 C5 C6 7.2(3) . . . . ?
C3 C4 C5 C3 2.9(3) . . . 3_566 ?
C8 C4 C5 C3 -176.11(15) . . . 3_566 ?
C4 C5 C6 C7 179.94(17) . . . . ?
C3 C5 C6 C7 3.2(3) 3_566 . . . ?
C5 C6 C7 C1 1.3(3) . . . 3_566 ?
C9 N1 C8 C4 -179.92(16) . . . . ?
C5 C4 C8 N1 52.8(2) . . . . ?
C3 C4 C8 N1 -126.23(19) . . . . ?
C8 N1 C9 C10 44.4(3) . . . . ?
C8 N1 C9 C14 -137.90(19) . . . . ?
C14 C9 C10 C11 1.9(3) . . . . ?
N1 C9 C10 C11 179.56(18) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C9 0.3(3) . . . . ?
C10 C9 C14 C13 -1.8(3) . . . . ?
N1 C9 C14 C13 -179.52(18) . . . . ?
C19 N2 C15 C16 -4.2(3) . . . . ?
C38 N2 C15 C16 165.57(16) 3_566 . . . ?
N2 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 5.7(2) . . . . ?
C15 C16 C17 C20 -169.70(16) . . . . ?
C16 C17 C18 C19 -6.1(3) . . . . ?
C20 C17 C18 C19 169.19(16) . . . . ?
C15 N2 C19 C18 3.8(3) . . . . ?
C38 N2 C19 C18 -165.85(16) 3_566 . . . ?
C17 C18 C19 N2 1.5(3) . . . . ?
C18 C17 C20 C25 -19.1(2) . . . . ?
C16 C17 C20 C25 156.07(17) . . . . ?
C18 C17 C20 C21 165.82(17) . . . . ?
C16 C17 C20 C21 -19.1(2) . . . . ?
C25 C20 C21 C22 -1.9(3) . . . . ?
C17 C20 C21 C22 173.34(16) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C21 C22 C23 C26 -178.59(16) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C26 C23 C24 C25 178.35(16) . . . . ?
C23 C24 C25 C20 -0.2(3) . . . . ?
C21 C20 C25 C24 1.6(3) . . . . ?
C17 C20 C25 C24 -173.61(16) . . . . ?
C24 C23 C26 C30 23.4(3) . . . . ?
C22 C23 C26 C30 -157.27(17) . . . . ?
C24 C23 C26 C27 -156.77(17) . . . . ?
C22 C23 C26 C27 22.6(2) . . . . ?
C30 C26 C27 C28 1.7(2) . . . . ?
C23 C26 C27 C28 -178.14(16) . . . . ?
C29 N3 C28 C27 -1.4(3) . . . . ?
C31 N3 C28 C27 -178.08(16) . . . . ?
C26 C27 C28 N3 -0.3(3) . . . . ?
C28 N3 C29 C30 1.5(3) . . . . ?
C31 N3 C29 C30 178.17(16) . . . . ?
N3 C29 C30 C26 0.0(3) . . . . ?
C27 C26 C30 C29 -1.6(3) . . . . ?
C23 C26 C30 C29 178.27(16) . . . . ?
C29 N3 C31 C32 -98.85(19) . . . . ?
C28 N3 C31 C32 77.8(2) . . . . ?
N3 C31 C32 C37 90.12(19) . . . . ?
N3 C31 C32 C33 -88.04(19) . . . . ?
C37 C32 C33 C34 -2.7(3) . . . . ?
C31 C32 C33 C34 175.53(16) . . . . ?
C32 C33 C34 C35 1.6(3) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C33 C34 C35 C38 -173.76(16) . . . . ?
C34 C35 C36 C37 -2.0(3) . . . . ?
C38 C35 C36 C37 172.49(15) . . . . ?
C35 C36 C37 C32 0.9(3) . . . . ?
C33 C32 C37 C36 1.4(3) . . . . ?
C31 C32 C37 C36 -176.78(16) . . . . ?
C34 C35 C38 N2 83.10(19) . . . 3_566 ?
C36 C35 C38 N2 -91.37(18) . . . 3_566 ?
O1 S1 C39 F3 -179.36(13) . . . . ?
O2 S1 C39 F3 -58.66(15) . . . . ?
O3 S1 C39 F3 60.81(15) . . . . ?
O1 S1 C39 F1 -58.87(16) . . . . ?
O2 S1 C39 F1 61.82(16) . . . . ?
O3 S1 C39 F1 -178.71(14) . . . . ?
O1 S1 C39 F2 60.25(15) . . . . ?
O2 S1 C39 F2 -179.05(13) . . . . ?
O3 S1 C39 F2 -59.59(16) . . . . ?
O6 S2 C40 F5 179.17(17) . . . . ?
O5 S2 C40 F5 57.87(18) . . . . ?
O4 S2 C40 F5 -61.13(18) . . . . ?
O6 S2 C40 F6 58.10(18) . . . . ?
O5 S2 C40 F6 -63.20(18) . . . . ?
O4 S2 C40 F6 177.80(15) . . . . ?
O6 S2 C40 F4 -60.95(19) . . . . ?
O5 S2 C40 F4 177.75(17) . . . . ?
O4 S2 C40 F4 58.76(18) . . . . ?
N4 C41 C42 C43 -177.47(17) . . . . ?
C46 C41 C42 C43 -0.2(3) . . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
C42 C43 C44 C45 0.9(3) . . . . ?
C43 C44 C45 C46 -1.0(3) . . . . ?
C44 C45 C46 C41 0.4(3) . . . . ?
N4 C41 C46 C45 177.42(17) . . . . ?
C42 C41 C46 C45 0.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 O1 0.95 2.51 3.377(2) 151.7 1_455 yes
C10 H10 S1 0.95 3.01 3.726(2) 133.2 1_455 yes
C15 H15 O3 0.95 2.64 3.374(2) 134.0 2_545 yes
C19 H19 O2 0.95 2.39 3.246(2) 150.1 4_566 yes
C27 H27 F4 0.95 2.57 3.213(3) 125.0 2 yes
C29 H29 O5 0.95 2.31 3.185(2) 153.5 3_666 yes
C30 H30 O1 0.95 2.66 3.393(2) 134.6 3_666 yes
C31 H31B O5 0.99 2.41 3.276(2) 145.6 3_666 yes
C38 H38A O3 0.99 2.40 3.322(2) 154.0 4_576 yes
C38 H38B O2 0.99 2.35 3.240(2) 148.6 2 yes
N4 H4A O3 0.88 2.45 3.112(2) 132.1 3_666 yes
N4 H4B O4 0.88 2.22 2.989(2) 146.3 4_666 yes
C46 H46 O3 0.95 2.60 3.285(2) 128.9 3_666 yes

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.051



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/isopropyl ether'
####################################################################### 
# 
# 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_cu_Arslan020_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2277356'
loop_
_audit_author_name
_audit_author_address
'Robert Pike'
;College of William and Mary
United States of America
;
_audit_update_record             
;
2023-07-13 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT214_cu_Arslan020_0m_a   
;
PROBLEM: Atom F12B      (Anion/Solvent) ADP max/min Ratio        6.1 prolat
RESPONSE: A Level alert for single F atom due to being part of the minor position in a PF6 anion.
;
# Added during the CSD deposition process: Thursday 13 July 2023 05:41 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"9,16,27,34-Tetra-azonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2,4,6,8,11,13,16,18,20,22,24,26,29,31,34,37,39,41,43,45,47,49,51-tetracosaene tetrakis(hexafluorophosphate) (1E,1'E)-1,1'-(anthracene-9,10-diyl)bis(N-(4-(tert-butyl)phenyl)methanimine) acetonitrile solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H40 N4, C36 H36 N2, 4(F6 P), 10(C2 H3 N)'
_chemical_formula_sum            'C104 H106 F24 N16 P4'
_chemical_formula_weight         2159.92

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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4346(2)
_cell_length_b                   19.1010(3)
_cell_length_c                   21.5810(4)
_cell_angle_alpha                68.0780(10)
_cell_angle_beta                 72.5220(10)
_cell_angle_gamma                89.7170(10)
_cell_volume                     5226.35(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9523
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      71.65

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             2236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    1.518
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4039
_exptl_absorpt_correction_T_max  0.5919
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         Imus
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98716
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         71.862
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             19450
_reflns_number_gt                17363
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.7 (CCDC, 2016)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1915P)²+5.1486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19450
_refine_ls_number_parameters     1506
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.2751
_refine_ls_wR_factor_gt          0.2651
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.45674(18) 0.17485(12) 0.26788(11) 0.0236(5) Uani 1 1 d . . . . .
N2 N 0.37975(18) 0.79842(12) 0.05719(12) 0.0239(5) Uani 1 1 d . . . . .
N3 N 0.59218(18) 0.19300(12) 0.45404(12) 0.0233(5) Uani 1 1 d . . . . .
N4 N 0.55555(18) 0.82472(12) 0.22569(11) 0.0230(5) Uani 1 1 d . . . . .
N5 N 0.23615(18) 0.51992(14) 0.07380(12) 0.0287(5) Uani 1 1 d . . . . .
N6 N 0.32679(16) 0.55947(12) 0.39614(12) 0.0207(4) Uani 1 1 d . . . . .
C1 C 0.6206(2) 0.11938(14) -0.01426(15) 0.0279(6) Uani 1 1 d . . . . .
H1A H 0.687933 0.105530 -0.026620 0.033 Uiso 1 1 calc R U . . .
H1B H 0.578448 0.087510 -0.024690 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5833(2) 0.10502(13) 0.06321(14) 0.0217(5) Uani 1 1 d . . . . .
C3 C 0.6483(2) 0.11208(14) 0.09744(15) 0.0245(5) Uani 1 1 d . . . . .
H3 H 0.716741 0.120844 0.073215 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6140(2) 0.10641(14) 0.16655(15) 0.0244(5) Uani 1 1 d . . . . .
H4 H 0.658985 0.111101 0.189532 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5138(2) 0.09386(13) 0.20257(13) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.4490(2) 0.08269(13) 0.16963(14) 0.0219(5) Uani 1 1 d . . . . .
H6 H 0.380926 0.071230 0.194823 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4829(2) 0.08811(14) 0.10019(14) 0.0231(5) Uani 1 1 d . . . . .
H7 H 0.438248 0.080378 0.078126 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4760(2) 0.09563(14) 0.27525(14) 0.0270(6) Uani 1 1 d . . . . .
H8A H 0.414901 0.060279 0.303392 0.032 Uiso 1 1 calc R U . . .
H8B H 0.524978 0.079365 0.299895 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5312(2) 0.22624(16) 0.25396(16) 0.0283(6) Uani 1 1 d . . . . .
H9 H 0.593504 0.210462 0.254594 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5181(2) 0.30117(16) 0.23887(16) 0.0285(6) Uani 1 1 d . . . . .
H10 H 0.571180 0.336577 0.230017 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4276(2) 0.32630(14) 0.23629(13) 0.0206(5) Uani 1 1 d . . . . .
C12 C 0.3509(2) 0.27088(15) 0.25418(14) 0.0245(5) Uani 1 1 d . . . . .
H12 H 0.287191 0.284755 0.255693 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3673(2) 0.19588(15) 0.26971(14) 0.0263(6) Uani 1 1 d . . . . .
H13 H 0.314540 0.158564 0.281866 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4151(2) 0.40789(14) 0.21259(13) 0.0195(5) Uani 1 1 d . . . . .
C15 C 0.4952(2) 0.46086(14) 0.16443(13) 0.0215(5) Uani 1 1 d . . . . .
H15 H 0.556814 0.443958 0.149508 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4860(2) 0.53768(14) 0.13808(13) 0.0221(5) Uani 1 1 d . . . . .
H16 H 0.541429 0.573043 0.105545 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3961(2) 0.56343(14) 0.15900(12) 0.0193(5) Uani 1 1 d . . . . .
C18 C 0.3158(2) 0.51063(15) 0.20861(13) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.254412 0.527705 0.224029 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3252(2) 0.43355(15) 0.23538(13) 0.0233(5) Uani 1 1 d . . . . .
H19 H 0.270549 0.398230 0.269218 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3876(2) 0.64523(14) 0.12672(12) 0.0213(5) Uani 1 1 d . . . . .
C21 C 0.4688(2) 0.69951(15) 0.10360(14) 0.0241(5) Uani 1 1 d . . . . .
H21 H 0.528039 0.683779 0.111804 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4629(2) 0.77498(15) 0.06929(14) 0.0259(6) Uani 1 1 d . . . . .
H22 H 0.518249 0.811224 0.053856 0.031 Uiso 1 1 calc R U . . .
C23 C 0.2992(2) 0.74813(15) 0.07993(15) 0.0276(6) Uani 1 1 d . . . . .
H23 H 0.240601 0.765788 0.071821 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3014(2) 0.67168(15) 0.11469(14) 0.0249(5) Uani 1 1 d . . . . .
H24 H 0.244499 0.636823 0.130533 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4601(2) 0.09492(14) 0.78323(14) 0.0260(6) Uani 1 1 d . . . . .
H25A H 0.398287 0.060865 0.812584 0.031 Uiso 1 1 calc R U . . .
H25B H 0.509793 0.078120 0.807178 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4945(2) 0.09114(13) 0.71131(13) 0.0216(5) Uani 1 1 d . . . . .
C27 C 0.5942(2) 0.10361(14) 0.67325(15) 0.0242(5) Uani 1 1 d . . . . .
H27 H 0.641028 0.109954 0.694255 0.029 Uiso 1 1 calc R U . . .
C28 C 0.6248(2) 0.10673(14) 0.60499(15) 0.0248(5) Uani 1 1 d . . . . .
H28 H 0.692777 0.114982 0.579471 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5571(2) 0.09790(13) 0.57313(14) 0.0222(5) Uani 1 1 d . . . . .
C30 C 0.4574(2) 0.08206(14) 0.61220(14) 0.0235(5) Uani 1 1 d . . . . .
H30 H 0.410798 0.073641 0.591848 0.028 Uiso 1 1 calc R U . . .
C31 C 0.4267(2) 0.07870(13) 0.68097(14) 0.0225(5) Uani 1 1 d . . . . .
H31 H 0.359030 0.067837 0.707472 0.027 Uiso 1 1 calc R U . . .
C32 C 0.5897(2) 0.11004(14) 0.49645(14) 0.0275(6) Uani 1 1 d . . . . .
H32A H 0.655530 0.093960 0.482877 0.033 Uiso 1 1 calc R U . . .
H32B H 0.543606 0.079575 0.487635 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6707(2) 0.24150(16) 0.43930(15) 0.0284(6) Uani 1 1 d . . . . .
H33 H 0.726552 0.222125 0.451223 0.034 Uiso 1 1 calc R U . . .
C34 C 0.6709(2) 0.31831(16) 0.40737(15) 0.0270(6) Uani 1 1 d . . . . .
H34 H 0.726804 0.351691 0.397431 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5897(2) 0.34828(14) 0.38917(13) 0.0208(5) Uani 1 1 d . . . . .
C36 C 0.5099(2) 0.29639(14) 0.40511(14) 0.0216(5) Uani 1 1 d . . . . .
H36 H 0.453172 0.314187 0.393641 0.026 Uiso 1 1 calc R U . . .
C37 C 0.5128(2) 0.21926(15) 0.43750(14) 0.0236(5) Uani 1 1 d . . . . .
H37 H 0.458034 0.184450 0.448171 0.028 Uiso 1 1 calc R U . . .
C38 C 0.58802(19) 0.43106(14) 0.35584(13) 0.0193(5) Uani 1 1 d . . . . .
C39 C 0.6549(2) 0.48281(15) 0.35708(14) 0.0240(5) Uani 1 1 d . . . . .
H39 H 0.702835 0.464672 0.379370 0.029 Uiso 1 1 calc R U . . .
C40 C 0.6519(2) 0.56071(15) 0.32589(14) 0.0245(5) Uani 1 1 d . . . . .
H40 H 0.697305 0.595194 0.327620 0.029 Uiso 1 1 calc R U . . .
C41 C 0.5829(2) 0.58880(14) 0.29213(13) 0.0201(5) Uani 1 1 d . . . . .
C42 C 0.5153(2) 0.53698(15) 0.29232(14) 0.0233(5) Uani 1 1 d . . . . .
H42 H 0.466644 0.555110 0.270784 0.028 Uiso 1 1 calc R U . . .
C43 C 0.5178(2) 0.45938(14) 0.32343(14) 0.0222(5) Uani 1 1 d . . . . .
H43 H 0.471104 0.425044 0.322697 0.027 Uiso 1 1 calc R U . . .
C44 C 0.5760(2) 0.67138(14) 0.26416(13) 0.0206(5) Uani 1 1 d . . . . .
C45 C 0.6545(2) 0.72482(15) 0.24681(15) 0.0261(6) Uani 1 1 d . . . . .
H45 H 0.716768 0.708870 0.247562 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6425(2) 0.80067(15) 0.22856(15) 0.0273(6) Uani 1 1 d . . . . .
H46 H 0.696289 0.836441 0.217867 0.033 Uiso 1 1 calc R U . . .
C47 C 0.4793(2) 0.77510(15) 0.23880(14) 0.0243(5) Uani 1 1 d . . . . .
H47 H 0.418946 0.792993 0.234834 0.029 Uiso 1 1 calc R U . . .
C48 C 0.4879(2) 0.69890(15) 0.25784(14) 0.0234(5) Uani 1 1 d . . . . .
H48 H 0.433500 0.664566 0.266786 0.028 Uiso 1 1 calc R U . . .
C49 C 0.5495(2) 0.43435(14) 0.01441(13) 0.0210(5) Uani 1 1 d . . . . .
C50 C 0.5955(2) 0.36597(15) 0.03368(14) 0.0255(6) Uani 1 1 d . . . . .
H50 H 0.664532 0.369448 0.023272 0.031 Uiso 1 1 calc R U . . .
C51 C 0.5414(2) 0.29632(15) 0.06667(14) 0.0289(6) Uani 1 1 d . . . . .
H51 H 0.573319 0.252029 0.079446 0.035 Uiso 1 1 calc R U . . .
C52 C 0.4398(2) 0.28868(15) 0.08209(15) 0.0308(6) Uani 1 1 d . . . . .
H52 H 0.403861 0.239527 0.102951 0.037 Uiso 1 1 calc R U . . .
C53 C 0.3922(2) 0.35193(16) 0.06716(14) 0.0273(6) Uani 1 1 d . . . . .
H53 H 0.322895 0.346142 0.079479 0.033 Uiso 1 1 calc R U . . .
C54 C 0.4449(2) 0.42675(15) 0.03329(13) 0.0219(5) Uani 1 1 d . . . . .
C55 C 0.3961(2) 0.49254(15) 0.02003(13) 0.0227(5) Uani 1 1 d . . . . .
C56 C 0.2890(2) 0.48136(15) 0.04293(14) 0.0265(6) Uani 1 1 d . . . . .
H56 H 0.257654 0.443854 0.034425 0.032 Uiso 1 1 calc R U . . .
C57 C 0.1340(2) 0.49976(18) 0.09633(15) 0.0298(6) Uani 1 1 d . . . . .
C58 C 0.0903(2) 0.42502(19) 0.13069(17) 0.0354(7) Uani 1 1 d . . . . .
H58 H 0.129480 0.384679 0.140093 0.043 Uiso 1 1 calc R U . . .
C59 C -0.0107(2) 0.4091(2) 0.15139(18) 0.0391(7) Uani 1 1 d . . . . .
H59 H -0.039643 0.357658 0.175368 0.047 Uiso 1 1 calc R U . . .
C60 C -0.0705(2) 0.4660(2) 0.13809(16) 0.0365(7) Uani 1 1 d . . . . .
C61 C -0.0259(2) 0.5407(2) 0.10420(16) 0.0375(7) Uani 1 1 d . . . . .
H61 H -0.065111 0.580904 0.094093 0.045 Uiso 1 1 calc R U . . .
C62 C 0.0750(2) 0.55805(19) 0.08470(16) 0.0343(6) Uani 1 1 d . . . . .
H62 H 0.103497 0.609590 0.063483 0.041 Uiso 1 1 calc R U . . .
C63 C -0.1815(3) 0.4466(3) 0.15887(19) 0.0469(9) Uani 1 1 d . . . . .
C64A C -0.2317(9) 0.5152(9) 0.1785(9) 0.076(5) Uani 0.55(2) 1 d . . P A 1
H64A H -0.221147 0.514322 0.221506 0.114 Uiso 0.55(2) 1 calc R U P A 1
H64B H -0.302082 0.508568 0.186098 0.114 Uiso 0.55(2) 1 calc R U P A 1
H64C H -0.202152 0.563992 0.139564 0.114 Uiso 0.55(2) 1 calc R U P A 1
C65A C -0.2127(14) 0.3795(13) 0.2223(14) 0.141(11) Uani 0.55(2) 1 d . . P A 1
H65A H -0.176402 0.380850 0.253714 0.211 Uiso 0.55(2) 1 calc R U P A 1
H65B H -0.200282 0.334554 0.210864 0.211 Uiso 0.55(2) 1 calc R U P A 1
H65C H -0.282887 0.377058 0.245940 0.211 Uiso 0.55(2) 1 calc R U P A 1
C66A C -0.1993(7) 0.4586(15) 0.0926(8) 0.092(6) Uani 0.55(2) 1 d . . P A 1
H66A H -0.269595 0.448629 0.101639 0.138 Uiso 0.55(2) 1 calc R U P A 1
H66B H -0.164514 0.423925 0.072452 0.138 Uiso 0.55(2) 1 calc R U P A 1
H66C H -0.175612 0.511250 0.059416 0.138 Uiso 0.55(2) 1 calc R U P A 1
C64B C -0.2391(10) 0.5121(9) 0.1503(8) 0.046(3) Uani 0.45(2) 1 d . . P A 2
H64D H -0.307888 0.493811 0.178583 0.069 Uiso 0.45(2) 1 calc R U P A 2
H64E H -0.233744 0.538182 0.100533 0.069 Uiso 0.45(2) 1 calc R U P A 2
H64F H -0.213706 0.547429 0.166263 0.069 Uiso 0.45(2) 1 calc R U P A 2
C65B C -0.2229(8) 0.3832(7) 0.2333(6) 0.028(2) Uani 0.45(2) 1 d . . P A 2
H65D H -0.194268 0.336522 0.233694 0.041 Uiso 0.45(2) 1 calc R U P A 2
H65E H -0.294159 0.373892 0.246142 0.041 Uiso 0.45(2) 1 calc R U P A 2
H65F H -0.206596 0.399099 0.267446 0.041 Uiso 0.45(2) 1 calc R U P A 2
C66B C -0.2066(5) 0.4047(7) 0.1118(4) 0.031(2) Uani 0.45(2) 1 d . . P A 2
H66D H -0.277624 0.397433 0.122308 0.047 Uiso 0.45(2) 1 calc R U P A 2
H66E H -0.181731 0.355158 0.123085 0.047 Uiso 0.45(2) 1 calc R U P A 2
H66F H -0.175579 0.436204 0.061625 0.047 Uiso 0.45(2) 1 calc R U P A 2
C67 C 0.56254(17) 0.56528(14) 0.48529(12) 0.0166(5) Uani 1 1 d . . . . .
C68 C 0.62398(19) 0.63258(14) 0.46950(14) 0.0215(5) Uani 1 1 d . . . . .
H68 H 0.682388 0.627908 0.481674 0.026 Uiso 1 1 calc R U . . .
C69 C 0.6001(2) 0.70289(15) 0.43744(14) 0.0238(5) Uani 1 1 d . . . . .
H69 H 0.642864 0.746686 0.426148 0.029 Uiso 1 1 calc R U . . .
C70 C 0.5118(2) 0.71136(14) 0.42071(14) 0.0233(5) Uani 1 1 d . . . . .
H70 H 0.495052 0.760800 0.399383 0.028 Uiso 1 1 calc R U . . .
C71 C 0.45075(19) 0.64886(14) 0.43508(13) 0.0207(5) Uani 1 1 d . . . . .
H71 H 0.391161 0.655532 0.424543 0.025 Uiso 1 1 calc R U . . .
C72 C 0.47480(18) 0.57356(14) 0.46569(12) 0.0166(5) Uani 1 1 d . . . . .
C73 C 0.41437(18) 0.50831(14) 0.47948(13) 0.0178(5) Uani 1 1 d . . . . .
C74 C 0.32599(18) 0.51431(14) 0.45708(14) 0.0202(5) Uani 1 1 d . . . . .
H74 H 0.266869 0.483404 0.489315 0.024 Uiso 1 1 calc R U . . .
C75 C 0.24165(18) 0.55803(15) 0.37608(14) 0.0211(5) Uani 1 1 d . . . . .
C76 C 0.2229(2) 0.62548(15) 0.32983(15) 0.0258(5) Uani 1 1 d . . . . .
H76 H 0.265843 0.670673 0.313768 0.031 Uiso 1 1 calc R U . . .
C77 C 0.1424(2) 0.62812(16) 0.30657(16) 0.0276(6) Uani 1 1 d . . . . .
H77 H 0.130830 0.675071 0.275288 0.033 Uiso 1 1 calc R U . . .
C78 C 0.0784(2) 0.56242(17) 0.32871(15) 0.0264(6) Uani 1 1 d . . . . .
C79 C 0.0999(2) 0.49486(17) 0.37324(17) 0.0318(6) Uani 1 1 d . . . . .
H79 H 0.058207 0.449263 0.388267 0.038 Uiso 1 1 calc R U . . .
C80 C 0.1803(2) 0.49196(16) 0.39643(16) 0.0284(6) Uani 1 1 d . . . . .
H80 H 0.193450 0.444720 0.426271 0.034 Uiso 1 1 calc R U . . .
C81 C -0.0145(2) 0.5655(2) 0.30761(18) 0.0356(7) Uani 1 1 d . . . . .
C82 C -0.0079(3) 0.6352(2) 0.2419(2) 0.0496(9) Uani 1 1 d . . . . .
H82A H -0.067592 0.633689 0.229460 0.074 Uiso 1 1 calc R U . . .
H82B H 0.048877 0.635816 0.202884 0.074 Uiso 1 1 calc R U . . .
H82C H -0.000793 0.681141 0.251026 0.074 Uiso 1 1 calc R U . . .
C83 C -0.0995(2) 0.5682(3) 0.3707(2) 0.0481(9) Uani 1 1 d . . . . .
H83A H -0.160881 0.570352 0.359683 0.072 Uiso 1 1 calc R U . . .
H83B H -0.086147 0.613367 0.379305 0.072 Uiso 1 1 calc R U . . .
H83C H -0.105300 0.522469 0.412899 0.072 Uiso 1 1 calc R U . . .
C84 C -0.0357(3) 0.4943(2) 0.2950(2) 0.0483(9) Uani 1 1 d . . . . .
H84A H -0.094099 0.498113 0.280321 0.072 Uiso 1 1 calc R U . . .
H84B H -0.046788 0.449222 0.338769 0.072 Uiso 1 1 calc R U . . .
H84C H 0.020329 0.489873 0.258024 0.072 Uiso 1 1 calc R U . . .
P1 P 0.19689(5) 0.25894(4) 0.45500(3) 0.02247(18) Uani 1 1 d . . . . .
F1 F 0.10712(12) 0.19479(9) 0.50738(9) 0.0299(4) Uani 1 1 d . . . . .
F2 F 0.12489(13) 0.30991(10) 0.41911(11) 0.0371(4) Uani 1 1 d . . . . .
F3 F 0.17794(13) 0.29838(10) 0.51054(10) 0.0340(4) Uani 1 1 d . . . . .
F4 F 0.28741(13) 0.32298(11) 0.40217(10) 0.0398(5) Uani 1 1 d . . . . .
F5 F 0.26965(13) 0.20787(10) 0.49076(10) 0.0342(4) Uani 1 1 d . . . . .
F6 F 0.21586(16) 0.21828(12) 0.40010(10) 0.0420(5) Uani 1 1 d . . . . .
P2 P 0.20037(6) 0.87806(5) 0.20659(4) 0.0312(2) Uani 1 1 d . . . . .
F7A F 0.1804(2) 0.8639(2) 0.14341(16) 0.0672(9) Uani 0.886(4) 1 d . . P B 1
F8A F 0.1068(2) 0.81602(19) 0.2577(2) 0.0702(10) Uani 0.886(4) 1 d . . P B 1
F9A F 0.1295(2) 0.94156(17) 0.1995(2) 0.0737(11) Uani 0.886(4) 1 d . . P B 1
F10A F 0.2234(5) 0.8985(7) 0.2638(5) 0.179(4) Uani 0.886(4) 1 d . . P B 1
F11A F 0.2907(2) 0.9364(2) 0.1532(3) 0.1012(15) Uani 0.886(4) 1 d . . P B 1
F12A F 0.2694(3) 0.8118(2) 0.2101(2) 0.0878(12) Uani 0.886(4) 1 d . . P B 1
F7B F 0.1038(19) 0.904(2) 0.2294(16) 0.0672(9) Uani 0.114(4) 1 d . . P B 2
F8B F 0.101(2) 0.8464(16) 0.2557(18) 0.0702(10) Uani 0.114(4) 1 d . . P B 2
F9B F 0.2019(17) 0.9315(12) 0.1328(16) 0.0737(11) Uani 0.114(4) 1 d . . P B 2
F10B F 0.2125(12) 0.8560(13) 0.2790(8) 0.029(5) Uani 0.114(4) 1 d . . P B 2
F11B F 0.3174(19) 0.8742(19) 0.170(2) 0.1012(15) Uani 0.114(4) 1 d . . P B 2
F12B F 0.2419(18) 0.8191(8) 0.2605(12) 0.042(5) Uani 0.114(4) 1 d . . P B 2
P3 P 0.77474(8) 0.73971(6) 0.03631(7) 0.0543(3) Uani 1 1 d . . . . .
F13 F 0.6907(2) 0.67101(16) 0.0872(2) 0.1137(17) Uani 1 1 d . . . . .
F14 F 0.7014(2) 0.78326(17) -0.0040(2) 0.0879(10) Uani 1 1 d . . . . .
F15 F 0.7423(3) 0.78271(18) 0.08838(15) 0.0977(13) Uani 1 1 d . . . . .
F16 F 0.85844(18) 0.80943(13) -0.01472(13) 0.0557(6) Uani 1 1 d . . . . .
F17 F 0.8495(2) 0.69900(14) 0.07506(19) 0.0736(8) Uani 1 1 d . . . . .
F18 F 0.8094(3) 0.6987(2) -0.0166(2) 0.0999(13) Uani 1 1 d . . . . .
P4 P 0.20934(7) -0.11334(6) 0.69410(5) 0.0405(2) Uani 1 1 d . . . . .
F19A F 0.1301(6) -0.1842(4) 0.7452(3) 0.120(3) Uani 0.650(6) 1 d D . P C 1
F20A F 0.2056(7) -0.0970(8) 0.7607(5) 0.156(5) Uani 0.650(6) 1 d D . P C 1
F21A F 0.2989(7) -0.1505(8) 0.6937(6) 0.172(5) Uani 0.650(6) 1 d D . P C 1
F22A F 0.2688(6) -0.0347(4) 0.6410(5) 0.155(4) Uani 0.650(6) 1 d D . P C 1
F23A F 0.2016(3) -0.1279(3) 0.6290(2) 0.0662(15) Uani 0.650(6) 1 d D . P C 1
F24A F 0.1125(4) -0.0668(4) 0.6895(4) 0.098(2) Uani 0.650(6) 1 d D . P C 1
F19B F 0.2322(5) -0.1809(4) 0.7634(3) 0.059(2) Uani 0.350(6) 1 d D . P C 2
F20B F 0.1043(4) -0.1254(6) 0.7291(4) 0.057(3) Uani 0.350(6) 1 d D . P C 2
F21B F 0.3339(5) -0.1090(5) 0.6589(4) 0.0471(19) Uani 0.350(6) 1 d D . P C 2
F22B F 0.2132(7) -0.0577(5) 0.6226(4) 0.079(3) Uani 0.350(6) 1 d D . P C 2
F23B F 0.2113(6) -0.1804(5) 0.6647(5) 0.059(2) Uani 0.350(6) 1 d D . P C 2
F24B F 0.2336(6) -0.0530(4) 0.7225(5) 0.052(2) Uani 0.350(6) 1 d D . P C 2
N7 N 0.1251(3) -0.1558(2) 0.5190(2) 0.0600(9) Uani 1 1 d . . . . .
C85 C 0.0077(4) -0.2347(5) 0.6437(3) 0.109(3) Uani 1 1 d . . . . .
H85A H -0.014532 -0.284001 0.645358 0.164 Uiso 1 1 calc R U . . .
H85B H -0.048965 -0.208212 0.655739 0.164 Uiso 1 1 calc R U . . .
H85C H 0.043172 -0.242737 0.677559 0.164 Uiso 1 1 calc R U . . .
C86 C 0.0718(3) -0.1895(3) 0.5735(2) 0.0546(10) Uani 1 1 d . . . . .
N8 N 0.2069(2) 0.03737(18) 0.83494(19) 0.0483(8) Uani 1 1 d . . . . .
C87 C 0.0479(3) -0.0469(3) 0.8636(3) 0.0637(12) Uani 1 1 d . . . . .
H87A H 0.027544 -0.083266 0.912813 0.096 Uiso 1 1 calc R U . . .
H87B H 0.059695 -0.074547 0.832322 0.096 Uiso 1 1 calc R U . . .
H87C H -0.003781 -0.014481 0.855927 0.096 Uiso 1 1 calc R U . . .
C88 C 0.1373(3) 0.00006(19) 0.84842(18) 0.0384(7) Uani 1 1 d . . . . .
N9 N 0.3888(2) 0.07071(14) 0.44114(15) 0.0361(6) Uani 1 1 d . . . . .
C89 C 0.1998(3) 0.0404(2) 0.4927(2) 0.0471(9) Uani 1 1 d . . . . .
H89A H 0.169757 0.076069 0.460478 0.071 Uiso 1 1 calc R U . . .
H89B H 0.176967 0.044757 0.538572 0.071 Uiso 1 1 calc R U . . .
H89C H 0.181219 -0.011617 0.498739 0.071 Uiso 1 1 calc R U . . .
C90 C 0.3057(3) 0.05811(15) 0.46356(17) 0.0327(7) Uani 1 1 d . . . . .
N10 N 0.2208(2) 0.03566(17) 0.3299(2) 0.0500(8) Uani 1 1 d . . . . .
C91 C 0.0585(3) -0.0509(3) 0.3750(3) 0.0631(12) Uani 1 1 d . . . . .
H91A H 0.051422 -0.090953 0.421252 0.095 Uiso 1 1 calc R U . . .
H91B H 0.059110 -0.073941 0.341310 0.095 Uiso 1 1 calc R U . . .
H91C H 0.003542 -0.020725 0.379133 0.095 Uiso 1 1 calc R U . . .
C92 C 0.1498(3) -0.0018(2) 0.3505(2) 0.0448(8) Uani 1 1 d . . . . .
N11 N 0.1686(3) 0.2371(2) 0.2071(2) 0.0626(10) Uani 1 1 d . . . . .
C93 C 0.1448(7) 0.1220(3) 0.1779(3) 0.109(3) Uani 1 1 d . . . . .
H93A H 0.080725 0.093236 0.208541 0.163 Uiso 1 1 calc R U . . .
H93B H 0.196231 0.089311 0.185800 0.163 Uiso 1 1 calc R U . . .
H93C H 0.147669 0.139084 0.128491 0.163 Uiso 1 1 calc R U . . .
C94 C 0.1591(3) 0.1864(3) 0.1939(2) 0.0561(10) Uani 1 1 d . . . . .
N12 N 0.8209(3) 0.3576(3) 0.4795(3) 0.0784(13) Uani 1 1 d . . . . .
C95 C 0.9246(4) 0.2926(4) 0.5594(3) 0.0773(17) Uani 1 1 d . . . . .
H95A H 0.970231 0.331741 0.557493 0.116 Uiso 1 1 calc R U . . .
H95B H 0.961462 0.256103 0.543082 0.116 Uiso 1 1 calc R U . . .
H95C H 0.881350 0.266114 0.607995 0.116 Uiso 1 1 calc R U . . .
C96 C 0.8674(3) 0.3275(3) 0.5149(2) 0.0546(10) Uani 1 1 d . . . . .
N13 N 0.8282(3) 0.7688(3) 0.2910(2) 0.0661(11) Uani 1 1 d . . . . .
C97 C 0.8764(4) 0.8731(3) 0.3280(2) 0.0626(11) Uani 1 1 d . . . . .
H97A H 0.828701 0.909829 0.325244 0.094 Uiso 1 1 calc R U . . .
H97B H 0.941366 0.899094 0.296093 0.094 Uiso 1 1 calc R U . . .
H97C H 0.878213 0.849958 0.376414 0.094 Uiso 1 1 calc R U . . .
C98 C 0.8487(3) 0.8149(3) 0.30759(19) 0.0492(9) Uani 1 1 d . . . . .
N14A N 0.9869(5) 1.0465(4) -0.0175(4) 0.054(2) Uani 0.477(7) 1 d D . P D 1
C99A C 1.0055(5) 1.1048(4) -0.0608(4) 0.0418(19) Uani 0.477(7) 1 d D . P D 1
C12A C 1.0362(4) 1.1726(4) -0.1159(3) 0.0758(15) Uani 0.477(7) 1 d D . P D 1
H12A H 1.100461 1.192366 -0.118664 0.114 Uiso 0.477(7) 1 calc R U P D 1
H12B H 0.989216 1.208451 -0.109406 0.114 Uiso 0.477(7) 1 calc R U P D 1
H12C H 1.041240 1.166018 -0.159717 0.114 Uiso 0.477(7) 1 calc R U P D 1
N14B N 0.8835(6) 1.1692(8) -0.0250(5) 0.099(4) Uani 0.523(7) 1 d D . P D 2
C99B C 0.9545(6) 1.1676(5) -0.0639(4) 0.051(2) Uani 0.523(7) 1 d D . P D 2
C12B C 1.0362(4) 1.1726(4) -0.1159(3) 0.0758(15) Uani 0.523(7) 1 d D . P D 2
H12D H 1.021919 1.187828 -0.160466 0.114 Uiso 0.523(7) 1 calc R U P D 2
H12E H 1.061012 1.123009 -0.105395 0.114 Uiso 0.523(7) 1 calc R U P D 2
H12F H 1.085676 1.210473 -0.120078 0.114 Uiso 0.523(7) 1 calc R U P D 2
N15 N 0.5900(2) 0.92884(14) 0.05071(15) 0.0372(6) Uani 1 1 d . . . . .
C101 C 0.7782(3) 0.9625(2) 0.0029(2) 0.0494(9) Uani 1 1 d . . . . .
H10A H 0.810082 0.918055 -0.000481 0.074 Uiso 1 1 calc R U . . .
H10B H 0.799304 0.979247 0.034788 0.074 Uiso 1 1 calc R U . . .
H10C H 0.796444 1.003761 -0.044023 0.074 Uiso 1 1 calc R U . . .
C102 C 0.6728(2) 0.94258(15) 0.02997(17) 0.0313(6) Uani 1 1 d . . . . .
N16A N 1.1314(5) 0.7719(4) -0.0084(4) 0.068(2) Uani 0.594(8) 1 d . . P E 1
C10A C 1.0918(5) 0.7554(4) -0.0407(4) 0.0524(18) Uani 0.594(8) 1 d . . P E 1
C11A C 1.0468(4) 0.7320(3) -0.0789(3) 0.0705(13) Uani 0.594(8) 1 d . . P E 1
H11A H 1.086814 0.753248 -0.128765 0.106 Uiso 0.594(8) 1 calc R U P E 1
H11B H 0.982191 0.749723 -0.073687 0.106 Uiso 0.594(8) 1 calc R U P E 1
H11C H 1.039473 0.676346 -0.061260 0.106 Uiso 0.594(8) 1 calc R U P E 1
N16B N 1.2425(9) 0.7322(6) -0.1033(9) 0.097(5) Uani 0.406(8) 1 d . . P E 2
C10B C 1.1595(9) 0.7315(6) -0.0904(8) 0.071(4) Uani 0.406(8) 1 d . . P E 2
C11B C 1.0468(4) 0.7320(3) -0.0789(3) 0.0705(13) Uani 0.406(8) 1 d . . P E 2
H11D H 1.019167 0.759321 -0.048410 0.106 Uiso 0.406(8) 1 calc R U P E 2
H11E H 1.014645 0.679562 -0.056467 0.106 Uiso 0.406(8) 1 calc R U P E 2
H11F H 1.036356 0.757351 -0.124505 0.106 Uiso 0.406(8) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.343(4) . ?
N1 C13 1.344(4) . ?
N1 C8 1.495(3) . ?
N2 C22 1.343(4) . ?
N2 C23 1.353(4) . ?
N2 C1 1.497(3) 2_665 ?
N3 C37 1.340(4) . ?
N3 C33 1.349(4) . ?
N3 C32 1.499(3) . ?
N4 C46 1.346(4) . ?
N4 C47 1.347(4) . ?
N4 C25 1.499(3) 2_666 ?
N5 C56 1.274(4) . ?
N5 C57 1.412(4) . ?
N6 C74 1.272(3) . ?
N6 C75 1.424(3) . ?
C1 C2 1.509(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.392(4) . ?
C2 C7 1.399(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 C8 1.511(4) . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.370(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(4) . ?
C11 C14 1.477(3) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.395(4) . ?
C14 C19 1.398(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(4) . ?
C17 C20 1.476(3) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C24 1.400(4) . ?
C20 C21 1.404(4) . ?
C21 C22 1.369(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.510(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.395(4) . ?
C26 C27 1.397(4) . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(4) . ?
C29 C32 1.503(4) . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.368(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(4) . ?
C35 C38 1.476(3) . ?
C36 C37 1.382(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.396(4) . ?
C38 C39 1.398(4) . ?
C39 C40 1.392(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(4) . ?
C41 C44 1.479(3) . ?
C42 C43 1.386(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.392(4) . ?
C44 C48 1.399(4) . ?
C45 C46 1.377(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.373(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C55 1.416(4) 2_665 ?
C49 C54 1.435(4) . ?
C49 C50 1.439(4) . ?
C50 C51 1.362(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.398(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.368(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.432(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.415(4) . ?
C55 C56 1.464(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(5) . ?
C57 C62 1.393(4) . ?
C58 C59 1.390(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(5) . ?
C60 C63 1.534(5) . ?
C61 C62 1.392(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C65A 1.43(2) . ?
C63 C66A 1.462(13) . ?
C63 C64B 1.483(14) . ?
C63 C65B 1.543(12) . ?
C63 C66B 1.623(9) . ?
C63 C64A 1.625(16) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67 C73 1.419(3) 2_666 ?
C67 C68 1.435(3) . ?
C67 C72 1.441(3) . ?
C68 C69 1.359(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.418(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.367(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.431(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.407(3) . ?
C73 C74 1.484(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(4) . ?
C75 C80 1.390(4) . ?
C76 C77 1.391(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.398(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.390(4) . ?
C78 C81 1.535(4) . ?
C79 C80 1.389(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.517(5) . ?
C81 C84 1.533(5) . ?
C81 C83 1.552(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
P1 F2 1.5932(18) . ?
P1 F3 1.5982(18) . ?
P1 F1 1.6000(17) . ?
P1 F5 1.6015(17) . ?
P1 F6 1.6036(19) . ?
P1 F4 1.6071(18) . ?
P2 F8B 1.47(3) . ?
P2 F10B 1.525(17) . ?
P2 F9B 1.53(3) . ?
P2 F12B 1.554(15) . ?
P2 F10A 1.549(5) . ?
P2 F7B 1.48(3) . ?
P2 F11A 1.557(3) . ?
P2 F9A 1.577(3) . ?
P2 F7A 1.589(3) . ?
P2 F12A 1.601(3) . ?
P2 F8A 1.609(3) . ?
P2 F11B 1.65(3) . ?
F7B F8B 1.03(4) . ?
F7B F9B 2.01(4) . ?
F10B F12B 0.97(3) . ?
P3 F18 1.577(3) . ?
P3 F17 1.587(3) . ?
P3 F15 1.589(3) . ?
P3 F13 1.594(3) . ?
P3 F16 1.602(2) . ?
P3 F14 1.604(3) . ?
P4 F20B 1.452(6) . ?
P4 F21A 1.470(6) . ?
P4 F22B 1.495(7) . ?
P4 F22A 1.564(6) . ?
P4 F23A 1.565(4) . ?
P4 F20A 1.567(6) . ?
P4 F24B 1.577(7) . ?
P4 F19A 1.581(6) . ?
P4 F23B 1.625(7) . ?
P4 F24A 1.661(5) . ?
P4 F19B 1.692(7) . ?
P4 F21B 1.718(7) . ?
N7 C86 1.135(6) . ?
C85 C86 1.444(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
N8 C88 1.131(5) . ?
C87 C88 1.455(5) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
N9 C90 1.138(5) . ?
C89 C90 1.456(5) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
N10 C92 1.120(5) . ?
C91 C92 1.455(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
N11 C94 1.125(6) . ?
C93 C94 1.428(7) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N12 C96 1.159(6) . ?
C95 C96 1.428(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
N13 C98 1.137(6) . ?
C97 C98 1.437(7) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
N14A C99A 1.123(10) . ?
N14A N14A 1.741(16) 2_775 ?
C99A C12A 1.352(9) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
N14B C99B 1.122(10) . ?
C99B C12B 1.337(8) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
N15 C102 1.137(4) . ?
C101 C102 1.451(5) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
N16A C10A 1.148(10) . ?
C10A C11A 1.377(10) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
N16B C10B 1.145(16) . ?
C10B C11B 1.570(12) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C13 120.3(2) . . ?
C9 N1 C8 119.4(2) . . ?
C13 N1 C8 120.1(2) . . ?
C22 N2 C23 120.8(2) . . ?
C22 N2 C1 118.8(2) . 2_665 ?
C23 N2 C1 120.4(2) . 2_665 ?
C37 N3 C33 120.5(2) . . ?
C37 N3 C32 119.8(2) . . ?
C33 N3 C32 119.3(2) . . ?
C46 N4 C47 120.4(2) . . ?
C46 N4 C25 119.7(2) . 2_666 ?
C47 N4 C25 119.5(2) . 2_666 ?
C56 N5 C57 116.1(3) . . ?
C74 N6 C75 119.2(2) . . ?
N2 C1 C2 109.6(2) 2_665 . ?
N2 C1 H1A 109.7 2_665 . ?
C2 C1 H1A 109.7 . . ?
N2 C1 H1B 109.7 2_665 . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 120.0(3) . . ?
C7 C2 C1 120.4(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 C8 120.6(2) . . ?
C4 C5 C8 120.2(3) . . ?
C5 C6 C7 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
N1 C8 C5 108.8(2) . . ?
N1 C8 H8A 109.9 . . ?
C5 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C5 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N1 C9 C10 120.7(3) . . ?
N1 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 116.8(2) . . ?
C12 C11 C14 121.6(2) . . ?
C10 C11 C14 121.6(2) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C13 C12 121.0(3) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C19 119.1(2) . . ?
C15 C14 C11 118.7(2) . . ?
C19 C14 C11 122.2(2) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.0(2) . . ?
C16 C17 C20 118.9(2) . . ?
C18 C17 C20 122.0(2) . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C24 C20 C21 117.5(2) . . ?
C24 C20 C17 122.1(2) . . ?
C21 C20 C17 120.3(2) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N2 C22 C21 120.8(3) . . ?
N2 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
N2 C23 C24 120.6(3) . . ?
N2 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C20 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C20 C24 H24 120.0 . . ?
N4 C25 C26 108.8(2) 2_666 . ?
N4 C25 H25A 109.9 2_666 . ?
C26 C25 H25A 109.9 . . ?
N4 C25 H25B 109.9 2_666 . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C31 C26 C27 119.4(2) . . ?
C31 C26 C25 120.3(2) . . ?
C27 C26 C25 120.2(3) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.8(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 119.3(2) . . ?
C28 C29 C32 120.7(3) . . ?
C30 C29 C32 120.0(3) . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
N3 C32 C29 108.0(2) . . ?
N3 C32 H32A 110.1 . . ?
C29 C32 H32A 110.1 . . ?
N3 C32 H32B 110.1 . . ?
C29 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
N3 C33 C34 120.7(3) . . ?
N3 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 116.9(2) . . ?
C36 C35 C38 121.6(2) . . ?
C34 C35 C38 121.4(2) . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
N3 C37 C36 120.8(2) . . ?
N3 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C43 C38 C39 118.4(2) . . ?
C43 C38 C35 120.4(2) . . ?
C39 C38 C35 121.2(2) . . ?
C40 C39 C38 120.5(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.9(2) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 118.4(2) . . ?
C42 C41 C44 121.3(2) . . ?
C40 C41 C44 119.9(2) . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C38 120.8(2) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
C45 C44 C48 117.1(2) . . ?
C45 C44 C41 121.8(2) . . ?
C48 C44 C41 121.0(2) . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
N4 C46 C45 120.8(3) . . ?
N4 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
N4 C47 C48 120.6(3) . . ?
N4 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C44 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C44 C48 H48 119.7 . . ?
C55 C49 C54 120.0(2) 2_665 . ?
C55 C49 C50 122.1(3) 2_665 . ?
C54 C49 C50 117.8(2) . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 121.4(3) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C53 C52 C51 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 121.2(3) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 121.6(3) . . ?
C55 C54 C49 119.7(2) . . ?
C53 C54 C49 118.6(2) . . ?
C54 C55 C49 120.2(3) . 2_665 ?
C54 C55 C56 117.4(2) . . ?
C49 C55 C56 122.4(2) 2_665 . ?
N5 C56 C55 122.6(3) . . ?
N5 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C58 C57 C62 119.0(3) . . ?
C58 C57 N5 123.0(3) . . ?
C62 C57 N5 118.0(3) . . ?
C57 C58 C59 120.0(3) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 121.9(3) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C59 C60 C61 117.4(3) . . ?
C59 C60 C63 120.8(3) . . ?
C61 C60 C63 121.8(3) . . ?
C60 C61 C62 121.6(3) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C61 C62 C57 119.9(3) . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
C65A C63 C66A 126.6(13) . . ?
C65A C63 C60 108.6(9) . . ?
C66A C63 C60 104.8(5) . . ?
C64B C63 C60 115.7(7) . . ?
C64B C63 C65B 111.7(8) . . ?
C60 C63 C65B 111.3(4) . . ?
C64B C63 C66B 105.8(6) . . ?
C60 C63 C66B 110.6(3) . . ?
C65B C63 C66B 100.5(6) . . ?
C65A C63 C64A 106.5(11) . . ?
C66A C63 C64A 102.2(9) . . ?
C60 C63 C64A 106.7(6) . . ?
C63 C64A H64A 109.5 . . ?
C63 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63 C65A H65A 109.5 . . ?
C63 C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63 C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C63 C66A H66A 109.5 . . ?
C63 C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C63 C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C63 C64B H64D 109.5 . . ?
C63 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C63 C65B H65D 109.5 . . ?
C63 C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C63 C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C63 C66B H66D 109.5 . . ?
C63 C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C63 C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C73 C67 C68 121.4(2) 2_666 . ?
C73 C67 C72 120.0(2) 2_666 . ?
C68 C67 C72 118.6(2) . . ?
C69 C68 C67 121.2(2) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C68 C69 C70 120.5(2) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C71 C70 C69 120.4(2) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C71 C72 121.3(2) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C73 C72 C71 122.5(2) . . ?
C73 C72 C67 119.6(2) . . ?
C71 C72 C67 117.9(2) . . ?
C72 C73 C67 120.4(2) . 2_666 ?
C72 C73 C74 121.3(2) . . ?
C67 C73 C74 118.3(2) 2_666 . ?
N6 C74 C73 122.2(2) . . ?
N6 C74 H74 118.9 . . ?
C73 C74 H74 118.9 . . ?
C76 C75 C80 118.4(2) . . ?
C76 C75 N6 118.0(2) . . ?
C80 C75 N6 123.5(2) . . ?
C75 C76 C77 121.2(3) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 H76 119.4 . . ?
C76 C77 C78 120.7(3) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C79 C78 C77 117.4(3) . . ?
C79 C78 C81 121.3(3) . . ?
C77 C78 C81 121.2(3) . . ?
C80 C79 C78 122.1(3) . . ?
C80 C79 H79 119.0 . . ?
C78 C79 H79 119.0 . . ?
C79 C80 C75 120.2(3) . . ?
C79 C80 H80 119.9 . . ?
C75 C80 H80 119.9 . . ?
C82 C81 C84 108.9(3) . . ?
C82 C81 C78 112.4(3) . . ?
C84 C81 C78 110.8(3) . . ?
C82 C81 C83 109.3(3) . . ?
C84 C81 C83 109.1(3) . . ?
C78 C81 C83 106.3(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
F2 P1 F3 90.19(11) . . ?
F2 P1 F1 90.18(10) . . ?
F3 P1 F1 90.15(9) . . ?
F2 P1 F5 179.75(13) . . ?
F3 P1 F5 89.93(10) . . ?
F1 P1 F5 90.04(10) . . ?
F2 P1 F6 90.39(11) . . ?
F3 P1 F6 179.23(11) . . ?
F1 P1 F6 89.35(10) . . ?
F5 P1 F6 89.49(11) . . ?
F2 P1 F4 90.01(10) . . ?
F3 P1 F4 90.19(11) . . ?
F1 P1 F4 179.61(12) . . ?
F5 P1 F4 89.77(10) . . ?
F6 P1 F4 90.31(11) . . ?
F8B P2 F10B 76.3(17) . . ?
F8B P2 F9B 113.3(17) . . ?
F10B P2 F9B 156.6(13) . . ?
F8B P2 F12B 88.8(16) . . ?
F10B P2 F12B 36.8(11) . . ?
F9B P2 F12B 154.8(14) . . ?
F8B P2 F7B 41.0(16) . . ?
F10B P2 F7B 92.4(12) . . ?
F9B P2 F7B 83.7(16) . . ?
F12B P2 F7B 121.5(17) . . ?
F10A P2 F11A 86.0(4) . . ?
F10A P2 F9A 88.0(4) . . ?
F11A P2 F9A 92.2(2) . . ?
F10A P2 F7A 175.3(5) . . ?
F11A P2 F7A 89.9(2) . . ?
F9A P2 F7A 89.9(2) . . ?
F10A P2 F12A 96.2(4) . . ?
F11A P2 F12A 88.6(2) . . ?
F9A P2 F12A 175.8(2) . . ?
F7A P2 F12A 86.1(2) . . ?
F10A P2 F8A 97.6(4) . . ?
F11A P2 F8A 176.3(2) . . ?
F9A P2 F8A 88.55(18) . . ?
F7A P2 F8A 86.5(2) . . ?
F12A P2 F8A 90.4(2) . . ?
F8B P2 F11B 154.5(17) . . ?
F10B P2 F11B 91.7(17) . . ?
F9B P2 F11B 86.5(17) . . ?
F12B P2 F11B 69.0(18) . . ?
F7B P2 F11B 164.2(19) . . ?
F8B F7B P2 69(2) . . ?
F8B F7B F9B 106(3) . . ?
P2 F7B F9B 49.2(10) . . ?
F7B F8B P2 70(2) . . ?
P2 F9B F7B 47.2(12) . . ?
F12B F10B P2 73.2(15) . . ?
F10B F12B P2 70.0(13) . . ?
F18 P3 F17 89.3(2) . . ?
F18 P3 F15 178.5(2) . . ?
F17 P3 F15 90.5(2) . . ?
F18 P3 F13 90.2(2) . . ?
F17 P3 F13 91.16(17) . . ?
F15 P3 F13 91.3(2) . . ?
F18 P3 F16 90.20(17) . . ?
F17 P3 F16 89.28(15) . . ?
F15 P3 F16 88.29(16) . . ?
F13 P3 F16 179.39(18) . . ?
F18 P3 F14 91.1(2) . . ?
F17 P3 F14 178.22(16) . . ?
F15 P3 F14 89.1(2) . . ?
F13 P3 F14 90.57(17) . . ?
F16 P3 F14 88.99(16) . . ?
F20B P4 F22B 99.4(5) . . ?
F21A P4 F22A 92.2(6) . . ?
F21A P4 F23A 92.6(4) . . ?
F22A P4 F23A 87.7(4) . . ?
F21A P4 F20A 93.1(5) . . ?
F22A P4 F20A 93.7(6) . . ?
F23A P4 F20A 174.0(4) . . ?
F20B P4 F24B 96.8(4) . . ?
F22B P4 F24B 96.6(5) . . ?
F21A P4 F19A 99.7(7) . . ?
F22A P4 F19A 168.0(5) . . ?
F23A P4 F19A 90.0(3) . . ?
F20A P4 F19A 87.4(5) . . ?
F20B P4 F23B 95.6(4) . . ?
F22B P4 F23B 88.1(5) . . ?
F24B P4 F23B 165.9(4) . . ?
F21A P4 F24A 176.2(6) . . ?
F22A P4 F24A 84.2(4) . . ?
F23A P4 F24A 85.9(3) . . ?
F20A P4 F24A 88.5(4) . . ?
F19A P4 F24A 83.9(4) . . ?
F20B P4 F19B 93.8(5) . . ?
F22B P4 F19B 165.5(5) . . ?
F24B P4 F19B 87.7(4) . . ?
F23B P4 F19B 84.8(4) . . ?
F20B P4 F21B 173.7(5) . . ?
F22B P4 F21B 86.1(5) . . ?
F24B P4 F21B 85.4(4) . . ?
F23B P4 F21B 81.6(4) . . ?
F19B P4 F21B 80.4(4) . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N7 C86 C85 177.1(6) . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N8 C88 C87 178.3(5) . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N9 C90 C89 178.9(3) . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N10 C92 C91 178.1(5) . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N11 C94 C93 178.7(7) . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N12 C96 C95 177.9(6) . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N13 C98 C97 179.0(5) . . ?
C99A N14A N14A 150.0(9) . 2_775 ?
N14A C99A C12A 174.4(9) . . ?
C99A C12A H12A 109.5 . . ?
C99A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C99A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N14B C99B C12B 173.3(10) . . ?
C99B C12B H12D 109.5 . . ?
C99B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C99B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N15 C102 C101 178.3(3) . . ?
N16A C10A C11A 176.9(9) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N16B C10B C11B 175.5(17) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 C3 -89.9(3) 2_665 . . . ?
N2 C1 C2 C7 87.1(3) 2_665 . . . ?
C7 C2 C3 C4 -3.4(4) . . . . ?
C1 C2 C3 C4 173.6(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 3.7(4) . . . . ?
C3 C4 C5 C8 -173.8(2) . . . . ?
C4 C5 C6 C7 -3.6(3) . . . . ?
C8 C5 C6 C7 173.9(2) . . . . ?
C5 C6 C7 C2 0.0(4) . . . . ?
C3 C2 C7 C6 3.5(3) . . . . ?
C1 C2 C7 C6 -173.5(2) . . . . ?
C9 N1 C8 C5 -82.4(3) . . . . ?
C13 N1 C8 C5 92.4(3) . . . . ?
C6 C5 C8 N1 -86.7(3) . . . . ?
C4 C5 C8 N1 90.8(3) . . . . ?
C13 N1 C9 C10 -2.4(4) . . . . ?
C8 N1 C9 C10 172.4(3) . . . . ?
N1 C9 C10 C11 -1.2(5) . . . . ?
C9 C10 C11 C12 4.0(4) . . . . ?
C9 C10 C11 C14 -173.2(3) . . . . ?
C10 C11 C12 C13 -3.4(4) . . . . ?
C14 C11 C12 C13 173.9(2) . . . . ?
C9 N1 C13 C12 3.1(4) . . . . ?
C8 N1 C13 C12 -171.7(2) . . . . ?
C11 C12 C13 N1 0.0(4) . . . . ?
C12 C11 C14 C15 -148.4(3) . . . . ?
C10 C11 C14 C15 28.7(4) . . . . ?
C12 C11 C14 C19 29.9(4) . . . . ?
C10 C11 C14 C19 -153.0(3) . . . . ?
C19 C14 C15 C16 -1.4(4) . . . . ?
C11 C14 C15 C16 176.9(2) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C15 C16 C17 C20 -176.5(2) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C20 C17 C18 C19 176.8(2) . . . . ?
C17 C18 C19 C14 -0.5(4) . . . . ?
C15 C14 C19 C18 1.8(4) . . . . ?
C11 C14 C19 C18 -176.4(2) . . . . ?
C16 C17 C20 C24 146.8(3) . . . . ?
C18 C17 C20 C24 -31.4(4) . . . . ?
C16 C17 C20 C21 -30.0(3) . . . . ?
C18 C17 C20 C21 151.8(3) . . . . ?
C24 C20 C21 C22 -1.4(4) . . . . ?
C17 C20 C21 C22 175.5(2) . . . . ?
C23 N2 C22 C21 1.4(4) . . . . ?
C1 N2 C22 C21 -175.0(2) 2_665 . . . ?
C20 C21 C22 N2 0.0(4) . . . . ?
C22 N2 C23 C24 -1.3(4) . . . . ?
C1 N2 C23 C24 174.9(2) 2_665 . . . ?
N2 C23 C24 C20 -0.1(4) . . . . ?
C21 C20 C24 C23 1.5(4) . . . . ?
C17 C20 C24 C23 -175.4(2) . . . . ?
N4 C25 C26 C31 -88.1(3) 2_666 . . . ?
N4 C25 C26 C27 88.9(3) 2_666 . . . ?
C31 C26 C27 C28 2.7(3) . . . . ?
C25 C26 C27 C28 -174.3(2) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C30 -3.1(4) . . . . ?
C27 C28 C29 C32 173.0(2) . . . . ?
C28 C29 C30 C31 2.9(3) . . . . ?
C32 C29 C30 C31 -173.3(2) . . . . ?
C29 C30 C31 C26 0.1(4) . . . . ?
C27 C26 C31 C30 -2.9(3) . . . . ?
C25 C26 C31 C30 174.1(2) . . . . ?
C37 N3 C32 C29 -91.2(3) . . . . ?
C33 N3 C32 C29 81.9(3) . . . . ?
C28 C29 C32 N3 -86.7(3) . . . . ?
C30 C29 C32 N3 89.4(3) . . . . ?
C37 N3 C33 C34 0.1(4) . . . . ?
C32 N3 C33 C34 -173.0(3) . . . . ?
N3 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C33 C34 C35 C38 178.9(3) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C38 C35 C36 C37 -178.8(2) . . . . ?
C33 N3 C37 C36 0.0(4) . . . . ?
C32 N3 C37 C36 173.0(2) . . . . ?
C35 C36 C37 N3 -0.1(4) . . . . ?
C36 C35 C38 C43 -16.1(4) . . . . ?
C34 C35 C38 C43 165.1(3) . . . . ?
C36 C35 C38 C39 162.6(3) . . . . ?
C34 C35 C38 C39 -16.2(4) . . . . ?
C43 C38 C39 C40 -0.7(4) . . . . ?
C35 C38 C39 C40 -179.5(2) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C39 C40 C41 C42 2.0(4) . . . . ?
C39 C40 C41 C44 175.3(2) . . . . ?
C40 C41 C42 C43 -1.8(4) . . . . ?
C44 C41 C42 C43 -175.0(2) . . . . ?
C41 C42 C43 C38 0.4(4) . . . . ?
C39 C38 C43 C42 0.9(4) . . . . ?
C35 C38 C43 C42 179.7(2) . . . . ?
C42 C41 C44 C45 -163.3(3) . . . . ?
C40 C41 C44 C45 23.6(4) . . . . ?
C42 C41 C44 C48 20.4(4) . . . . ?
C40 C41 C44 C48 -152.7(3) . . . . ?
C48 C44 C45 C46 3.9(4) . . . . ?
C41 C44 C45 C46 -172.6(2) . . . . ?
C47 N4 C46 C45 -1.8(4) . . . . ?
C25 N4 C46 C45 170.6(3) 2_666 . . . ?
C44 C45 C46 N4 -1.4(4) . . . . ?
C46 N4 C47 C48 2.4(4) . . . . ?
C25 N4 C47 C48 -170.0(2) 2_666 . . . ?
N4 C47 C48 C44 0.2(4) . . . . ?
C45 C44 C48 C47 -3.3(4) . . . . ?
C41 C44 C48 C47 173.2(2) . . . . ?
C55 C49 C50 C51 -179.9(2) 2_665 . . . ?
C54 C49 C50 C51 2.2(4) . . . . ?
C49 C50 C51 C52 0.9(4) . . . . ?
C50 C51 C52 C53 -3.2(4) . . . . ?
C51 C52 C53 C54 2.4(4) . . . . ?
C52 C53 C54 C55 -177.6(3) . . . . ?
C52 C53 C54 C49 0.7(4) . . . . ?
C55 C49 C54 C55 -2.6(4) 2_665 . . . ?
C50 C49 C54 C55 175.4(2) . . . . ?
C55 C49 C54 C53 179.1(2) 2_665 . . . ?
C50 C49 C54 C53 -2.9(4) . . . . ?
C53 C54 C55 C49 -179.2(2) . . . 2_665 ?
C49 C54 C55 C49 2.6(4) . . . 2_665 ?
C53 C54 C55 C56 0.6(4) . . . . ?
C49 C54 C55 C56 -177.6(2) . . . . ?
C57 N5 C56 C55 -176.5(2) . . . . ?
C54 C55 C56 N5 136.4(3) . . . . ?
C49 C55 C56 N5 -43.9(4) 2_665 . . . ?
C56 N5 C57 C58 44.8(4) . . . . ?
C56 N5 C57 C62 -136.7(3) . . . . ?
C62 C57 C58 C59 1.6(5) . . . . ?
N5 C57 C58 C59 -179.9(3) . . . . ?
C57 C58 C59 C60 0.7(5) . . . . ?
C58 C59 C60 C61 -1.3(5) . . . . ?
C58 C59 C60 C63 177.5(3) . . . . ?
C59 C60 C61 C62 -0.5(5) . . . . ?
C63 C60 C61 C62 -179.2(3) . . . . ?
C60 C61 C62 C57 2.8(5) . . . . ?
C58 C57 C62 C61 -3.3(5) . . . . ?
N5 C57 C62 C61 178.1(3) . . . . ?
C59 C60 C63 C65A 33.8(12) . . . . ?
C61 C60 C63 C65A -147.5(12) . . . . ?
C59 C60 C63 C66A -103.8(11) . . . . ?
C61 C60 C63 C66A 74.9(11) . . . . ?
C59 C60 C63 C64B 172.5(7) . . . . ?
C61 C60 C63 C64B -8.8(8) . . . . ?
C59 C60 C63 C65B 43.6(6) . . . . ?
C61 C60 C63 C65B -137.7(5) . . . . ?
C59 C60 C63 C66B -67.2(6) . . . . ?
C61 C60 C63 C66B 111.5(5) . . . . ?
C59 C60 C63 C64A 148.2(7) . . . . ?
C61 C60 C63 C64A -33.1(8) . . . . ?
C73 C67 C68 C69 -178.2(2) 2_666 . . . ?
C72 C67 C68 C69 0.7(4) . . . . ?
C67 C68 C69 C70 1.9(4) . . . . ?
C68 C69 C70 C71 -1.6(4) . . . . ?
C69 C70 C71 C72 -1.5(4) . . . . ?
C70 C71 C72 C73 -178.5(2) . . . . ?
C70 C71 C72 C67 4.0(4) . . . . ?
C73 C67 C72 C73 -2.2(4) 2_666 . . . ?
C68 C67 C72 C73 178.8(2) . . . . ?
C73 C67 C72 C71 175.4(2) 2_666 . . . ?
C68 C67 C72 C71 -3.6(3) . . . . ?
C71 C72 C73 C67 -175.3(2) . . . 2_666 ?
C67 C72 C73 C67 2.3(4) . . . 2_666 ?
C71 C72 C73 C74 5.5(4) . . . . ?
C67 C72 C73 C74 -177.0(2) . . . . ?
C75 N6 C74 C73 175.0(2) . . . . ?
C72 C73 C74 N6 44.6(4) . . . . ?
C67 C73 C74 N6 -134.6(3) 2_666 . . . ?
C74 N6 C75 C76 148.8(3) . . . . ?
C74 N6 C75 C80 -35.7(4) . . . . ?
C80 C75 C76 C77 2.8(4) . . . . ?
N6 C75 C76 C77 178.5(3) . . . . ?
C75 C76 C77 C78 -0.6(4) . . . . ?
C76 C77 C78 C79 -1.4(4) . . . . ?
C76 C77 C78 C81 175.7(3) . . . . ?
C77 C78 C79 C80 1.2(5) . . . . ?
C81 C78 C79 C80 -175.8(3) . . . . ?
C78 C79 C80 C75 1.0(5) . . . . ?
C76 C75 C80 C79 -2.9(4) . . . . ?
N6 C75 C80 C79 -178.4(3) . . . . ?
C79 C78 C81 C82 -160.9(3) . . . . ?
C77 C78 C81 C82 22.1(4) . . . . ?
C79 C78 C81 C84 -38.9(4) . . . . ?
C77 C78 C81 C84 144.2(3) . . . . ?
C79 C78 C81 C83 79.5(4) . . . . ?
C77 C78 C81 C83 -97.4(4) . . . . ?
F10B P2 F7B F8B -66(3) . . . . ?
F9B P2 F7B F8B 137(3) . . . . ?
F12B P2 F7B F8B -42(3) . . . . ?
F11B P2 F7B F8B -171(6) . . . . ?
F8B P2 F7B F9B -137(3) . . . . ?
F10B P2 F7B F9B 156.9(13) . . . . ?
F12B P2 F7B F9B -179.4(13) . . . . ?
F11B P2 F7B F9B 52(6) . . . . ?
F9B F7B F8B P2 32.3(19) . . . . ?
F10B P2 F8B F7B 110(3) . . . . ?
F9B P2 F8B F7B -47(3) . . . . ?
F12B P2 F8B F7B 145(2) . . . . ?
F11B P2 F8B F7B 174(4) . . . . ?
F8B P2 F9B F7B 29.0(18) . . . . ?
F10B P2 F9B F7B -81(3) . . . . ?
F12B P2 F9B F7B 179(3) . . . . ?
F11B P2 F9B F7B -167.5(17) . . . . ?
F8B P2 F10B F12B 107(2) . . . . ?
F9B P2 F10B F12B -135(3) . . . . ?
F7B P2 F10B F12B 145(2) . . . . ?
F11B P2 F10B F12B -50(2) . . . . ?
F8B P2 F12B F10B -68(2) . . . . ?
F9B P2 F12B F10B 139(3) . . . . ?
F7B P2 F12B F10B -42(2) . . . . ?
F11B P2 F12B F10B 124(2) . . . . ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.147



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
