# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SPA790
_database_code_depnum_ccdc_archive 'CCDC 2353725'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
'(E)-4-(4-(diphenylamino)styryl)-1-methylpyridin-1-ium iodide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H23 N2,  I'
_chemical_formula_sum            'C26 H23 I N2'
_chemical_formula_weight         490.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4630 1.7726 '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                   11.679(2)
_cell_length_b                   17.758(4)
_cell_length_c                   23.966(5)
_cell_angle_alpha                76.14(3)
_cell_angle_beta                 82.02(3)
_cell_angle_gamma                71.88(3)
_cell_volume                     4575.3(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    240838
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.039
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.009
_exptl_absorpt_coefficient_mu    1.340
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32943
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.811
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             16669
_reflns_number_gt                9725
_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.1411P)²] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16669
_refine_ls_number_parameters     1088
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2192
_refine_ls_wR_factor_gt          0.2003
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      1.000
_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
I1A I 0.52383(3) 0.14798(2) 0.42891(2) 0.08709(16) Uani 1 1 d . . . . .
N1A N -0.1409(4) 0.0941(3) 0.83254(18) 0.0834(12) Uani 1 1 d . . . . .
N2A N 0.6804(4) 0.0966(3) 0.56838(19) 0.0758(11) Uani 1 1 d . . . . .
C1A C -0.2590(5) 0.1389(3) 0.8164(2) 0.0831(14) Uani 1 1 d . . . . .
C2A C -0.2807(6) 0.1908(3) 0.7628(2) 0.0906(16) Uani 1 1 d . . . . .
H2A H -0.215190 0.199268 0.737028 0.109 Uiso 1 1 calc R U . . .
C3A C -0.3982(6) 0.2305(4) 0.7468(3) 0.0996(18) Uani 1 1 d . . . . .
H3A H -0.411593 0.264161 0.710151 0.120 Uiso 1 1 calc R U . . .
C4A C -0.4957(7) 0.2203(4) 0.7851(3) 0.111(2) Uani 1 1 d . . . . .
H4A H -0.575051 0.246793 0.774418 0.133 Uiso 1 1 calc R U . . .
C5A C -0.4755(6) 0.1715(4) 0.8383(3) 0.1083(19) Uani 1 1 d . . . . .
H5A H -0.541518 0.164605 0.864244 0.130 Uiso 1 1 calc R U . . .
C6A C -0.3586(5) 0.1319(4) 0.8548(2) 0.0926(16) Uani 1 1 d . . . . .
H6A H -0.346423 0.100002 0.892126 0.111 Uiso 1 1 calc R U . . .
C7A C -0.1213(5) 0.0195(3) 0.8735(2) 0.0810(14) Uani 1 1 d . . . . .
C8A C -0.1770(6) -0.0391(4) 0.8734(3) 0.0921(17) Uani 1 1 d . . . . .
H8A H -0.237676 -0.027946 0.848149 0.111 Uiso 1 1 calc R U . . .
C9A C -0.1432(6) -0.1139(4) 0.9106(3) 0.0982(18) Uani 1 1 d . . . . .
H9A H -0.177332 -0.154674 0.908816 0.118 Uiso 1 1 calc R U . . .
C10A C -0.0600(6) -0.1286(4) 0.9499(3) 0.0964(18) Uani 1 1 d . . . . .
H10A H -0.039101 -0.178968 0.975779 0.116 Uiso 1 1 calc R U . . .
C11A C -0.0072(6) -0.0704(4) 0.9518(3) 0.0920(17) Uani 1 1 d . . . . .
H11A H 0.050052 -0.080902 0.978730 0.110 Uiso 1 1 calc R U . . .
C12A C -0.0381(5) 0.0032(4) 0.9143(2) 0.0859(15) Uani 1 1 d . . . . .
H12A H -0.002647 0.043239 0.916229 0.103 Uiso 1 1 calc R U . . .
C13A C -0.0357(5) 0.1060(3) 0.7975(2) 0.0790(14) Uani 1 1 d . . . . .
C14A C 0.0469(5) 0.0402(4) 0.7810(2) 0.0825(15) Uani 1 1 d . . . . .
H14A H 0.032955 -0.010901 0.792123 0.099 Uiso 1 1 calc R U . . .
C15A C 0.1519(5) 0.0485(3) 0.7476(2) 0.0781(14) Uani 1 1 d . . . . .
H15A H 0.207336 0.003044 0.735843 0.094 Uiso 1 1 calc R U . . .
C16A C 0.1756(5) 0.1237(3) 0.7315(2) 0.0791(14) Uani 1 1 d . . . . .
C17A C 0.0874(5) 0.1899(4) 0.7485(3) 0.0916(17) Uani 1 1 d . . . . .
H17A H 0.099430 0.241507 0.736919 0.110 Uiso 1 1 calc R U . . .
C18A C -0.0161(6) 0.1819(4) 0.7816(3) 0.0932(17) Uani 1 1 d . . . . .
H18A H -0.072604 0.227069 0.793228 0.112 Uiso 1 1 calc R U . . .
C19A C 0.2832(5) 0.1341(4) 0.6960(2) 0.0811(14) Uani 1 1 d . . . . .
H19A H 0.293378 0.186284 0.687197 0.097 Uiso 1 1 calc R U . . .
C20A C 0.3700(5) 0.0757(4) 0.6745(2) 0.0816(15) Uani 1 1 d . . . . .
H20A H 0.360887 0.023292 0.684299 0.098 Uiso 1 1 calc R U . . .
C21A C 0.4755(5) 0.0864(4) 0.6379(2) 0.0771(15) Uani 1 1 d . . . . .
C22A C 0.5563(5) 0.0181(4) 0.6190(2) 0.0832(15) Uani 1 1 d . . . . .
H22A H 0.540501 -0.032318 0.630902 0.100 Uiso 1 1 calc R U . . .
C23A C 0.6563(5) 0.0243(4) 0.5840(3) 0.0810(15) Uani 1 1 d . . . . .
H23A H 0.708193 -0.021171 0.570837 0.097 Uiso 1 1 calc R U . . .
C24A C 0.6076(5) 0.1627(4) 0.5859(3) 0.0857(16) Uani 1 1 d . . . . .
H24A H 0.627024 0.211987 0.574575 0.103 Uiso 1 1 calc R U . . .
C25A C 0.5057(5) 0.1587(4) 0.6200(3) 0.0828(15) Uani 1 1 d . . . . .
H25A H 0.454783 0.205620 0.631654 0.099 Uiso 1 1 calc R U . . .
C26A C 0.7884(5) 0.1030(4) 0.5287(3) 0.0937(18) Uani 1 1 d . . . . .
H26A H 0.817636 0.145221 0.535589 0.140 Uiso 1 1 calc R U . . .
H26B H 0.766658 0.116267 0.489101 0.140 Uiso 1 1 calc R U . . .
H26C H 0.851216 0.051727 0.535360 0.140 Uiso 1 1 calc R U . . .
I1B I 0.70730(4) 0.34407(2) 0.59020(2) 0.09176(17) Uani 1 1 d . . . . .
N1B N 0.7469(5) 0.4693(3) 0.8583(2) 0.0945(14) Uani 1 1 d . . . . .
N2B N 1.4504(4) 0.6119(3) 0.5522(2) 0.0831(13) Uani 1 1 d . . . . .
C1B C 0.7527(6) 0.3872(4) 0.8848(3) 0.0899(17) Uani 1 1 d . . . . .
C2B C 0.6487(6) 0.3638(4) 0.9002(3) 0.108(2) Uani 1 1 d . . . . .
H2B H 0.573432 0.402093 0.892244 0.130 Uiso 1 1 calc R U . . .
C3B C 0.6535(7) 0.2847(5) 0.9272(3) 0.116(2) Uani 1 1 d . . . . .
H3B H 0.581360 0.270337 0.937707 0.139 Uiso 1 1 calc R U . . .
C4B C 0.7605(8) 0.2278(5) 0.9386(4) 0.114(2) Uani 1 1 d . . . . .
H4B H 0.762834 0.174325 0.956913 0.137 Uiso 1 1 calc R U . . .
C5B C 0.8675(7) 0.2499(4) 0.9228(3) 0.108(2) Uani 1 1 d . . . . .
H5B H 0.942413 0.210826 0.929948 0.130 Uiso 1 1 calc R U . . .
C6B C 0.8630(6) 0.3293(4) 0.8966(3) 0.0992(18) Uani 1 1 d . . . . .
H6B H 0.934931 0.344065 0.886728 0.119 Uiso 1 1 calc R U . . .
C7B C 0.6575(5) 0.5319(4) 0.8824(3) 0.0838(15) Uani 1 1 d . . . . .
C8B C 0.6444(6) 0.5298(4) 0.9386(3) 0.107(2) Uani 1 1 d . . . . .
H8B H 0.695085 0.487280 0.963574 0.128 Uiso 1 1 calc R U . . .
C9B C 0.5550(7) 0.5911(5) 0.9608(3) 0.110(2) Uani 1 1 d . . . . .
H9B H 0.542544 0.587869 1.000808 0.132 Uiso 1 1 calc R U . . .
C10B C 0.4876(7) 0.6542(5) 0.9249(5) 0.124(3) Uani 1 1 d . . . . .
H10B H 0.429868 0.696495 0.939377 0.148 Uiso 1 1 calc R U . . .
C11B C 0.5036(7) 0.6566(4) 0.8663(4) 0.120(2) Uani 1 1 d . . . . .
H11B H 0.456742 0.700884 0.840915 0.144 Uiso 1 1 calc R U . . .
C12B C 0.5861(5) 0.5956(4) 0.8451(3) 0.1000(18) Uani 1 1 d . . . . .
H12B H 0.594740 0.596657 0.805365 0.120 Uiso 1 1 calc R U . . .
C13B C 0.8294(6) 0.4872(5) 0.8141(3) 0.104(2) Uani 1 1 d . . . . .
C14B C 0.8838(7) 0.4344(5) 0.7757(3) 0.121(3) Uani 1 1 d . . . . .
H14B H 0.861743 0.386943 0.778569 0.145 Uiso 1 1 calc R U . . .
C15B C 0.9699(8) 0.4541(8) 0.7341(4) 0.158(4) Uani 1 1 d . . . . .
H15B H 1.007016 0.418052 0.709491 0.190 Uiso 1 1 calc R U . A 1
C16B C 1.0047(7) 0.5229(9) 0.7263(3) 0.157(5) Uani 0.647(19) 1 d D . P B 1
C23B C 1.2547(6) 0.5858(6) 0.6243(3) 0.100(2) Uani 0.647(19) 1 d D . P B 1
C19B C 1.1077(8) 0.5205(6) 0.6824(4) 0.086(4) Uani 0.647(19) 1 d D . P B 1
H19B H 1.146665 0.473436 0.667909 0.103 Uiso 0.647(19) 1 calc R U P B 1
C20B C 1.1440(10) 0.5885(6) 0.6638(5) 0.094(5) Uani 0.647(19) 1 d D . P B 1
H20B H 1.099561 0.636724 0.675693 0.113 Uiso 0.647(19) 1 calc R U P B 1
C16E C 1.0047(7) 0.5229(9) 0.7263(3) 0.157(5) Uani 0.353(19) 1 d D . P B 2
C23E C 1.2547(6) 0.5858(6) 0.6243(3) 0.100(2) Uani 0.353(19) 1 d D . P B 2
C19E C 1.0768(16) 0.5764(11) 0.6922(8) 0.113(10) Uani 0.353(19) 1 d D . P B 2
H19E H 1.054425 0.631808 0.692916 0.136 Uiso 0.353(19) 1 calc R U P B 2
C20E C 1.1752(15) 0.5427(11) 0.6603(8) 0.092(8) Uani 0.353(19) 1 d D . P B 2
H20E H 1.193657 0.486901 0.661451 0.110 Uiso 0.353(19) 1 calc R U P B 2
C17B C 0.9484(8) 0.5743(6) 0.7617(4) 0.138(3) Uani 1 1 d . . . . .
H17B H 0.970017 0.622364 0.756965 0.166 Uiso 1 1 calc R U . B 1
C18B C 0.8590(6) 0.5596(6) 0.8052(3) 0.122(2) Uani 1 1 d . . . . .
H18B H 0.819843 0.597996 0.827816 0.146 Uiso 1 1 calc R U . . .
C21B C 1.4429(7) 0.5366(4) 0.5712(3) 0.099(2) Uani 1 1 d . . . . .
H21B H 1.504948 0.493363 0.560121 0.119 Uiso 1 1 calc R U . . .
C22B C 1.3468(9) 0.5211(5) 0.6064(3) 0.109(2) Uani 1 1 d . . . . .
H22B H 1.341839 0.467738 0.618573 0.131 Uiso 1 1 calc R U . B 1
C24B C 1.2662(7) 0.6614(5) 0.6037(3) 0.101(2) Uani 1 1 d . . . . .
H24B H 1.206335 0.705958 0.614364 0.122 Uiso 1 1 calc R U . B 1
C25B C 1.3626(6) 0.6740(4) 0.5681(3) 0.0907(17) Uani 1 1 d . . . . .
H25B H 1.367852 0.727103 0.554238 0.109 Uiso 1 1 calc R U . . .
C26B C 1.5526(6) 0.6286(5) 0.5131(3) 0.103(2) Uani 1 1 d . . . . .
H26D H 1.571794 0.673962 0.521537 0.155 Uiso 1 1 calc R U . . .
H26E H 1.530950 0.641842 0.473584 0.155 Uiso 1 1 calc R U . . .
H26F H 1.622326 0.581161 0.518551 0.155 Uiso 1 1 calc R U . . .
I1C I 0.80511(4) 0.65755(2) 0.40757(2) 0.08683(16) Uani 1 1 d . . . . .
N1C N 0.2368(5) 0.4745(3) 0.8616(2) 0.0890(13) Uani 1 1 d . . . . .
N2C N 0.9424(5) 0.6113(3) 0.5560(2) 0.0830(13) Uani 1 1 d . . . . .
C1C C 0.2316(5) 0.3934(4) 0.8810(3) 0.0880(16) Uani 1 1 d . . . . .
C2C C 0.1991(6) 0.3550(5) 0.8450(4) 0.121(2) Uani 1 1 d . . . . .
H2C H 0.178788 0.382542 0.807385 0.145 Uiso 1 1 calc R U . . .
C3C C 0.1963(6) 0.2739(6) 0.8649(6) 0.140(3) Uani 1 1 d . . . . .
H3C H 0.175838 0.246593 0.840400 0.169 Uiso 1 1 calc R U . . .
C4C C 0.2239(9) 0.2356(6) 0.9202(6) 0.148(4) Uani 1 1 d . . . . .
H4C H 0.222131 0.181692 0.933908 0.177 Uiso 1 1 calc R U . . .
C5C C 0.2541(7) 0.2755(6) 0.9558(4) 0.139(3) Uani 1 1 d . . . . .
H5C H 0.272477 0.249268 0.993834 0.167 Uiso 1 1 calc R U . . .
C6C C 0.2573(6) 0.3530(4) 0.9358(3) 0.107(2) Uani 1 1 d . . . . .
H6C H 0.277893 0.379737 0.960620 0.129 Uiso 1 1 calc R U . . .
C7C C 0.1709(6) 0.5314(4) 0.8960(3) 0.0879(16) Uani 1 1 d . . . . .
C8C C 0.0530(6) 0.5373(4) 0.9134(3) 0.1043(19) Uani 1 1 d . . . . .
H8C H 0.014580 0.505471 0.901000 0.125 Uiso 1 1 calc R U . . .
C9C C -0.0117(7) 0.5896(5) 0.9492(3) 0.119(2) Uani 1 1 d . . . . .
H9C H -0.092858 0.592569 0.961069 0.142 Uiso 1 1 calc R U . . .
C10C C 0.0418(8) 0.6356(5) 0.9665(3) 0.115(2) Uani 1 1 d . . . . .
H10C H -0.002043 0.671101 0.990627 0.138 Uiso 1 1 calc R U . . .
C11C C 0.1577(8) 0.6315(4) 0.9499(3) 0.115(2) Uani 1 1 d . . . . .
H11C H 0.193775 0.664945 0.961914 0.138 Uiso 1 1 calc R U . . .
C12C C 0.2263(6) 0.5781(4) 0.9146(3) 0.1002(18) Uani 1 1 d . . . . .
H12C H 0.308083 0.574307 0.903948 0.120 Uiso 1 1 calc R U . . .
C13C C 0.3189(6) 0.4932(4) 0.8168(3) 0.0876(16) Uani 1 1 d . . . . .
C14C C 0.4163(6) 0.4322(4) 0.7987(3) 0.1008(19) Uani 1 1 d . . . . .
H14C H 0.425673 0.377417 0.815952 0.121 Uiso 1 1 calc R U . . .
C15C C 0.4994(7) 0.4545(7) 0.7545(3) 0.125(3) Uani 1 1 d . . . . .
H15C H 0.563327 0.413213 0.742173 0.150 Uiso 1 1 calc R U . C 1
C16C C 0.4919(7) 0.5330(7) 0.7285(3) 0.114(3) Uani 0.548(17) 1 d D . P D 1
C23C C 0.7442(7) 0.5891(7) 0.6265(3) 0.122(3) Uani 0.548(17) 1 d D . P D 1
C19C C 0.6007(9) 0.5280(6) 0.6896(5) 0.075(4) Uani 0.548(17) 1 d D . P D 1
H19C H 0.648728 0.477784 0.681885 0.090 Uiso 0.548(17) 1 calc R U P D 1
C20C C 0.6317(9) 0.5970(6) 0.6644(4) 0.080(4) Uani 0.548(17) 1 d D . P D 1
H20C H 0.583350 0.647784 0.671003 0.096 Uiso 0.548(17) 1 calc R U P D 1
C16F C 0.4919(7) 0.5330(7) 0.7285(3) 0.114(3) Uani 0.452(17) 1 d D . P D 2
C23F C 0.7442(7) 0.5891(7) 0.6265(3) 0.122(3) Uani 0.452(17) 1 d D . P D 2
C19F C 0.5636(11) 0.5775(8) 0.6856(6) 0.084(5) Uani 0.452(17) 1 d D . P D 2
H19F H 0.534763 0.634266 0.675218 0.101 Uiso 0.452(17) 1 calc R U P D 2
C20F C 0.6705(11) 0.5384(8) 0.6607(6) 0.090(5) Uani 0.452(17) 1 d D . P D 2
H20F H 0.695902 0.481752 0.665162 0.108 Uiso 0.452(17) 1 calc R U P D 2
C17C C 0.3929(7) 0.5891(5) 0.7455(3) 0.107(2) Uani 1 1 d . . . . .
H17C H 0.382637 0.643303 0.726401 0.128 Uiso 1 1 calc R U . D 1
C18C C 0.3074(6) 0.5741(4) 0.7874(3) 0.0927(17) Uani 1 1 d . . . . .
H18C H 0.241722 0.616721 0.796743 0.111 Uiso 1 1 calc R U . . .
C21C C 0.9311(7) 0.5368(4) 0.5733(3) 0.098(2) Uani 1 1 d . . . . .
H21C H 0.990887 0.493204 0.561306 0.117 Uiso 1 1 calc R U . . .
C22C C 0.8355(11) 0.5230(6) 0.6076(3) 0.127(3) Uani 1 1 d . . . . .
H22C H 0.828268 0.470121 0.619293 0.153 Uiso 1 1 calc R U . D 1
C24C C 0.7599(7) 0.6607(6) 0.6064(3) 0.114(2) Uani 1 1 d . . . . .
H24C H 0.700356 0.706019 0.616261 0.137 Uiso 1 1 calc R U . D 1
C25C C 0.8572(7) 0.6729(4) 0.5723(3) 0.0970(18) Uani 1 1 d . . . . .
H25C H 0.864686 0.725601 0.559857 0.116 Uiso 1 1 calc R U . . .
C26C C 1.0457(6) 0.6279(5) 0.5177(3) 0.102(2) Uani 1 1 d . . . . .
H26G H 1.066637 0.671713 0.527498 0.153 Uiso 1 1 calc R U . . .
H26H H 1.024199 0.643415 0.478000 0.153 Uiso 1 1 calc R U . . .
H26I H 1.114347 0.579684 0.522279 0.153 Uiso 1 1 calc R U . . .
I1D I 0.97029(4) 0.84706(3) 0.57494(2) 0.09376(17) Uani 1 1 d . . . . .
N1D N 0.4357(4) 0.8850(3) 0.8268(2) 0.0907(13) Uani 1 1 d . . . . .
N2D N 1.1628(4) 1.0956(3) 0.57797(19) 0.0743(11) Uani 1 1 d . . . . .
C1D C 0.3682(6) 0.8504(3) 0.7467(3) 0.0911(16) Uani 1 1 d . . . . .
H1D H 0.433366 0.862540 0.722377 0.109 Uiso 1 1 calc R U . . .
C2D C 0.2845(6) 0.8246(4) 0.7255(3) 0.1002(19) Uani 1 1 d . . . . .
H2D H 0.293464 0.820132 0.686703 0.120 Uiso 1 1 calc R U . . .
C3D C 0.1905(6) 0.8057(4) 0.7600(3) 0.1048(19) Uani 1 1 d . . . . .
H3D H 0.134124 0.789369 0.744881 0.126 Uiso 1 1 calc R U . . .
C4D C 0.1781(6) 0.8105(4) 0.8168(3) 0.1003(18) Uani 1 1 d . . . . .
H4D H 0.114100 0.796129 0.840786 0.120 Uiso 1 1 calc R U . . .
C5D C 0.2593(5) 0.8365(3) 0.8392(3) 0.0929(16) Uani 1 1 d . . . . .
H5D H 0.250208 0.839493 0.878310 0.111 Uiso 1 1 calc R U . . .
C6D C 0.3547(5) 0.8582(3) 0.8035(3) 0.0836(14) Uani 1 1 d . . . . .
C7D C 0.4052(5) 0.9139(4) 0.8789(3) 0.0887(16) Uani 1 1 d . . . . .
C8D C 0.4829(7) 0.8841(5) 0.9222(3) 0.112(2) Uani 1 1 d . . . . .
H8D H 0.553896 0.842130 0.917761 0.134 Uiso 1 1 calc R U . . .
C9D C 0.4603(8) 0.9136(6) 0.9716(3) 0.128(3) Uani 1 1 d . . . . .
H9D H 0.516357 0.893142 1.000044 0.153 Uiso 1 1 calc R U . . .
C10D C 0.3560(8) 0.9727(5) 0.9791(3) 0.114(2) Uani 1 1 d . . . . .
H10D H 0.340619 0.993326 1.012949 0.137 Uiso 1 1 calc R U . . .
C11D C 0.2727(6) 1.0027(4) 0.9378(3) 0.1021(18) Uani 1 1 d . . . . .
H11D H 0.199228 1.041909 0.943818 0.123 Uiso 1 1 calc R U . . .
C12D C 0.2996(6) 0.9737(4) 0.8869(3) 0.0950(17) Uani 1 1 d . . . . .
H12D H 0.245153 0.995074 0.857715 0.114 Uiso 1 1 calc R U . . .
C13D C 0.5381(5) 0.9043(4) 0.7925(2) 0.0852(15) Uani 1 1 d . . . . .
C14D C 0.6313(6) 0.8451(4) 0.7704(3) 0.1043(19) Uani 1 1 d . . . . .
H14D H 0.626440 0.791918 0.776263 0.125 Uiso 1 1 calc R U . . .
C15D C 0.7304(6) 0.8658(4) 0.7399(3) 0.1005(18) Uani 1 1 d . . . . .
H15D H 0.792714 0.825731 0.725326 0.121 Uiso 1 1 calc R U . . .
C16D C 0.7410(5) 0.9444(4) 0.7299(2) 0.0801(14) Uani 1 1 d . . . . .
C17D C 0.6468(5) 1.0027(4) 0.7518(2) 0.0840(15) Uani 1 1 d . . . . .
H17D H 0.650131 1.056369 0.745058 0.101 Uiso 1 1 calc R U . . .
C18D C 0.5476(5) 0.9817(4) 0.7836(2) 0.0841(15) Uani 1 1 d . . . . .
H18D H 0.486169 1.021167 0.799283 0.101 Uiso 1 1 calc R U . . .
C19D C 0.8471(5) 0.9624(4) 0.6972(2) 0.0829(14) Uani 1 1 d . . . . .
H19D H 0.910218 0.918715 0.687334 0.100 Uiso 1 1 calc R U . . .
C20D C 0.8619(5) 1.0368(4) 0.6799(2) 0.0797(14) Uani 1 1 d . . . . .
H20D H 0.800347 1.080273 0.690963 0.096 Uiso 1 1 calc R U . . .
C21D C 1.1649(5) 1.0174(4) 0.5957(2) 0.0781(14) Uani 1 1 d . . . . .
H21D H 1.232133 0.976672 0.585112 0.094 Uiso 1 1 calc R U . . .
C22D C 1.0683(5) 0.9966(3) 0.6295(2) 0.0759(13) Uani 1 1 d . . . . .
H22D H 1.071818 0.941555 0.642125 0.091 Uiso 1 1 calc R U . . .
C23D C 0.9672(5) 1.0548(4) 0.6451(2) 0.0739(14) Uani 1 1 d . . . . .
C24D C 0.9700(5) 1.1346(4) 0.6269(2) 0.0798(15) Uani 1 1 d . . . . .
H24D H 0.904273 1.176235 0.637544 0.096 Uiso 1 1 calc R U . . .
C25D C 1.0665(6) 1.1541(4) 0.5937(3) 0.0853(16) Uani 1 1 d . . . . .
H25D H 1.065637 1.208732 0.581702 0.102 Uiso 1 1 calc R U . . .
C26D C 1.2639(6) 1.1163(4) 0.5407(3) 0.0913(17) Uani 1 1 d . . . . .
H26J H 1.280496 1.160987 0.551486 0.137 Uiso 1 1 calc R U . . .
H26K H 1.243255 1.132007 0.500889 0.137 Uiso 1 1 calc R U . . .
H26L H 1.335000 1.069674 0.545045 0.137 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
N1A C1A 1.415(6) . ?
N1A C7A 1.421(7) . ?
N1A C13A 1.432(7) . ?
N2A C24A 1.339(7) . ?
N2A C23A 1.355(7) . ?
N2A C26A 1.488(7) . ?
C1A C2A 1.394(7) . ?
C1A C6A 1.398(8) . ?
C2A C3A 1.393(8) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.389(10) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.363(9) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.391(8) . ?
C5A H5A 0.9400 . ?
C6A H6A 0.9400 . ?
C7A C8A 1.387(8) . ?
C7A C12A 1.393(7) . ?
C8A C9A 1.386(8) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.370(8) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.370(9) . ?
C10A H10A 0.9400 . ?
C11A C12A 1.371(8) . ?
C11A H11A 0.9400 . ?
C12A H12A 0.9400 . ?
C13A C14A 1.368(7) . ?
C13A C18A 1.391(8) . ?
C14A C15A 1.395(8) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.401(7) . ?
C15A H15A 0.9400 . ?
C16A C17A 1.404(8) . ?
C16A C19A 1.452(7) . ?
C17A C18A 1.377(8) . ?
C17A H17A 0.9400 . ?
C18A H18A 0.9400 . ?
C19A C20A 1.351(7) . ?
C19A H19A 0.9400 . ?
C20A C21A 1.446(8) . ?
C20A H20A 0.9400 . ?
C21A C25A 1.391(8) . ?
C21A C22A 1.413(8) . ?
C22A C23A 1.357(8) . ?
C22A H22A 0.9400 . ?
C23A H23A 0.9400 . ?
C24A C25A 1.357(8) . ?
C24A H24A 0.9400 . ?
C25A H25A 0.9400 . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26A H26C 0.9700 . ?
N1B C13B 1.377(8) . ?
N1B C1B 1.429(8) . ?
N1B C7B 1.442(8) . ?
N2B C21B 1.330(8) . ?
N2B C25B 1.342(8) . ?
N2B C26B 1.472(8) . ?
C1B C2B 1.377(9) . ?
C1B C6B 1.390(8) . ?
C2B C3B 1.386(9) . ?
C2B H2B 0.9400 . ?
C3B C4B 1.354(10) . ?
C3B H3B 0.9400 . ?
C4B C5B 1.400(10) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.387(8) . ?
C5B H5B 0.9400 . ?
C6B H6B 0.9400 . ?
C7B C8B 1.327(9) . ?
C7B C12B 1.382(8) . ?
C8B C9B 1.406(9) . ?
C8B H8B 0.9400 . ?
C9B C10B 1.339(10) . ?
C9B H9B 0.9400 . ?
C10B C11B 1.383(10) . ?
C10B H10B 0.9400 . ?
C11B C12B 1.356(9) . ?
C11B H11B 0.9400 . ?
C12B H12B 0.9400 . ?
C13B C18B 1.393(10) . ?
C13B C14B 1.418(10) . ?
C14B C15B 1.379(12) . ?
C14B H14B 0.9400 . ?
C15B C16E 1.367(15) . ?
C15B C16B 1.367(15) . ?
C15B H15B 0.9400 . ?
C16B C17B 1.351(14) . ?
C16B C19B 1.482(8) . ?
C23B C24B 1.356(10) . ?
C23B C22B 1.415(11) . ?
C23B C20B 1.487(8) . ?
C19B C20B 1.359(8) . ?
C19B H19B 0.9400 . ?
C20B H20B 0.9400 . ?
C16E C17B 1.351(14) . ?
C16E C19E 1.488(10) . ?
C23E C24B 1.356(10) . ?
C23E C22B 1.415(11) . ?
C23E C20E 1.448(9) . ?
C19E C20E 1.346(10) . ?
C19E H19E 0.9400 . ?
C20E H20E 0.9400 . ?
C17B C18B 1.408(10) . ?
C17B H17B 0.9400 . ?
C18B H18B 0.9400 . ?
C21B C22B 1.366(11) . ?
C21B H21B 0.9400 . ?
C22B H22B 0.9400 . ?
C24B C25B 1.358(10) . ?
C24B H24B 0.9400 . ?
C25B H25B 0.9400 . ?
C26B H26D 0.9700 . ?
C26B H26E 0.9700 . ?
C26B H26F 0.9700 . ?
N1C C13C 1.386(8) . ?
N1C C1C 1.420(8) . ?
N1C C7C 1.425(8) . ?
N2C C25C 1.326(8) . ?
N2C C21C 1.330(8) . ?
N2C C26C 1.474(8) . ?
C1C C6C 1.362(9) . ?
C1C C2C 1.373(9) . ?
C2C C3C 1.414(11) . ?
C2C H2C 0.9400 . ?
C3C C4C 1.370(13) . ?
C3C H3C 0.9400 . ?
C4C C5C 1.372(13) . ?
C4C H4C 0.9400 . ?
C5C C6C 1.354(10) . ?
C5C H5C 0.9400 . ?
C6C H6C 0.9400 . ?
C7C C8C 1.361(9) . ?
C7C C12C 1.377(8) . ?
C8C C9C 1.390(9) . ?
C8C H8C 0.9400 . ?
C9C C10C 1.336(10) . ?
C9C H9C 0.9400 . ?
C10C C11C 1.342(10) . ?
C10C H10C 0.9400 . ?
C11C C12C 1.408(9) . ?
C11C H11C 0.9400 . ?
C12C H12C 0.9400 . ?
C13C C14C 1.406(8) . ?
C13C C18C 1.415(8) . ?
C14C C15C 1.405(10) . ?
C14C H14C 0.9400 . ?
C15C C16F 1.365(11) . ?
C15C C16C 1.365(11) . ?
C15C H15C 0.9400 . ?
C16C C17C 1.357(11) . ?
C16C C19C 1.461(8) . ?
C23C C24C 1.308(12) . ?
C23C C22C 1.436(13) . ?
C23C C20C 1.478(8) . ?
C19C C20C 1.362(9) . ?
C19C H19C 0.9400 . ?
C20C H20C 0.9400 . ?
C16F C17C 1.357(11) . ?
C16F C19F 1.471(9) . ?
C23F C24C 1.308(12) . ?
C23F C22C 1.436(13) . ?
C23F C20F 1.469(9) . ?
C19F C20F 1.360(9) . ?
C19F H19F 0.9400 . ?
C20F H20F 0.9400 . ?
C17C C18C 1.354(9) . ?
C17C H17C 0.9400 . ?
C18C H18C 0.9400 . ?
C21C C22C 1.343(12) . ?
C21C H21C 0.9400 . ?
C22C H22C 0.9400 . ?
C24C C25C 1.348(10) . ?
C24C H24C 0.9400 . ?
C25C H25C 0.9400 . ?
C26C H26G 0.9700 . ?
C26C H26H 0.9700 . ?
C26C H26I 0.9700 . ?
N1D C6D 1.409(7) . ?
N1D C7D 1.421(7) . ?
N1D C13D 1.439(7) . ?
N2D C21D 1.345(7) . ?
N2D C25D 1.352(7) . ?
N2D C26D 1.466(7) . ?
C1D C6D 1.384(8) . ?
C1D C2D 1.397(8) . ?
C1D H1D 0.9400 . ?
C2D C3D 1.359(9) . ?
C2D H2D 0.9400 . ?
C3D C4D 1.369(9) . ?
C3D H3D 0.9400 . ?
C4D C5D 1.391(8) . ?
C4D H4D 0.9400 . ?
C5D C6D 1.404(8) . ?
C5D H5D 0.9400 . ?
C7D C8D 1.371(9) . ?
C7D C12D 1.379(8) . ?
C8D C9D 1.366(10) . ?
C8D H8D 0.9400 . ?
C9D C10D 1.362(10) . ?
C9D H9D 0.9400 . ?
C10D C11D 1.381(9) . ?
C10D H10D 0.9400 . ?
C11D C12D 1.396(8) . ?
C11D H11D 0.9400 . ?
C12D H12D 0.9400 . ?
C13D C18D 1.376(8) . ?
C13D C14D 1.402(8) . ?
C14D C15D 1.381(8) . ?
C14D H14D 0.9400 . ?
C15D C16D 1.400(8) . ?
C15D H15D 0.9400 . ?
C16D C17D 1.396(8) . ?
C16D C19D 1.453(7) . ?
C17D C18D 1.397(8) . ?
C17D H17D 0.9400 . ?
C18D H18D 0.9400 . ?
C19D C20D 1.344(7) . ?
C19D H19D 0.9400 . ?
C20D C23D 1.464(8) . ?
C20D H20D 0.9400 . ?
C21D C22D 1.390(8) . ?
C21D H21D 0.9400 . ?
C22D C23D 1.380(7) . ?
C22D H22D 0.9400 . ?
C23D C24D 1.389(8) . ?
C24D C25D 1.374(8) . ?
C24D H24D 0.9400 . ?
C25D H25D 0.9400 . ?
C26D H26J 0.9700 . ?
C26D H26K 0.9700 . ?
C26D H26L 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A N1A C7A 120.3(5) . . ?
C1A N1A C13A 121.9(4) . . ?
C7A N1A C13A 114.9(4) . . ?
C24A N2A C23A 121.9(5) . . ?
C24A N2A C26A 119.5(5) . . ?
C23A N2A C26A 118.6(5) . . ?
C2A C1A C6A 117.8(5) . . ?
C2A C1A N1A 122.2(5) . . ?
C6A C1A N1A 119.9(5) . . ?
C3A C2A C1A 120.8(6) . . ?
C3A C2A H2A 119.6 . . ?
C1A C2A H2A 119.6 . . ?
C4A C3A C2A 120.1(6) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 119.6(6) . . ?
C5A C4A H4A 120.2 . . ?
C3A C4A H4A 120.2 . . ?
C4A C5A C6A 120.8(7) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C5A C6A C1A 120.7(6) . . ?
C5A C6A H6A 119.7 . . ?
C1A C6A H6A 119.7 . . ?
C8A C7A C12A 118.4(5) . . ?
C8A C7A N1A 123.5(5) . . ?
C12A C7A N1A 118.0(5) . . ?
C9A C8A C7A 120.1(6) . . ?
C9A C8A H8A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C10A C9A C8A 120.1(6) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A C11A 120.4(6) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A C12A 119.9(6) . . ?
C10A C11A H11A 120.1 . . ?
C12A C11A H11A 120.1 . . ?
C11A C12A C7A 120.9(6) . . ?
C11A C12A H12A 119.5 . . ?
C7A C12A H12A 119.5 . . ?
C14A C13A C18A 120.6(5) . . ?
C14A C13A N1A 118.1(5) . . ?
C18A C13A N1A 121.3(5) . . ?
C13A C14A C15A 120.2(5) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A H14A 119.9 . . ?
C14A C15A C16A 120.8(6) . . ?
C14A C15A H15A 119.6 . . ?
C16A C15A H15A 119.6 . . ?
C15A C16A C17A 117.0(5) . . ?
C15A C16A C19A 121.9(5) . . ?
C17A C16A C19A 121.0(5) . . ?
C18A C17A C16A 122.3(6) . . ?
C18A C17A H17A 118.9 . . ?
C16A C17A H17A 118.9 . . ?
C17A C18A C13A 119.0(6) . . ?
C17A C18A H18A 120.5 . . ?
C13A C18A H18A 120.5 . . ?
C20A C19A C16A 125.9(5) . . ?
C20A C19A H19A 117.1 . . ?
C16A C19A H19A 117.1 . . ?
C19A C20A C21A 126.1(6) . . ?
C19A C20A H20A 117.0 . . ?
C21A C20A H20A 117.0 . . ?
C25A C21A C22A 116.5(5) . . ?
C25A C21A C20A 125.3(6) . . ?
C22A C21A C20A 118.1(6) . . ?
C23A C22A C21A 121.1(6) . . ?
C23A C22A H22A 119.5 . . ?
C21A C22A H22A 119.5 . . ?
N2A C23A C22A 119.2(6) . . ?
N2A C23A H23A 120.4 . . ?
C22A C23A H23A 120.4 . . ?
N2A C24A C25A 120.2(6) . . ?
N2A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A C21A 121.1(6) . . ?
C24A C25A H25A 119.4 . . ?
C21A C25A H25A 119.4 . . ?
N2A C26A H26A 109.5 . . ?
N2A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
N2A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C13B N1B C1B 120.9(6) . . ?
C13B N1B C7B 121.6(6) . . ?
C1B N1B C7B 117.3(5) . . ?
C21B N2B C25B 119.8(6) . . ?
C21B N2B C26B 121.1(6) . . ?
C25B N2B C26B 119.1(6) . . ?
C2B C1B C6B 118.5(7) . . ?
C2B C1B N1B 120.6(6) . . ?
C6B C1B N1B 120.9(6) . . ?
C1B C2B C3B 120.9(6) . . ?
C1B C2B H2B 119.5 . . ?
C3B C2B H2B 119.5 . . ?
C4B C3B C2B 121.1(8) . . ?
C4B C3B H3B 119.4 . . ?
C2B C3B H3B 119.4 . . ?
C3B C4B C5B 119.0(7) . . ?
C3B C4B H4B 120.5 . . ?
C5B C4B H4B 120.5 . . ?
C6B C5B C4B 120.1(7) . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C1B 120.4(7) . . ?
C5B C6B H6B 119.8 . . ?
C1B C6B H6B 119.8 . . ?
C8B C7B C12B 120.3(6) . . ?
C8B C7B N1B 121.6(6) . . ?
C12B C7B N1B 118.1(6) . . ?
C7B C8B C9B 120.2(7) . . ?
C7B C8B H8B 119.9 . . ?
C9B C8B H8B 119.9 . . ?
C10B C9B C8B 119.9(8) . . ?
C10B C9B H9B 120.1 . . ?
C8B C9B H9B 120.1 . . ?
C9B C10B C11B 119.4(7) . . ?
C9B C10B H10B 120.3 . . ?
C11B C10B H10B 120.3 . . ?
C12B C11B C10B 120.6(7) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C11B C12B C7B 119.5(7) . . ?
C11B C12B H12B 120.3 . . ?
C7B C12B H12B 120.3 . . ?
N1B C13B C18B 120.3(7) . . ?
N1B C13B C14B 121.5(8) . . ?
C18B C13B C14B 118.2(7) . . ?
C15B C14B C13B 118.5(10) . . ?
C15B C14B H14B 120.7 . . ?
C13B C14B H14B 120.7 . . ?
C16E C15B C14B 124.2(11) . . ?
C16B C15B C14B 124.2(11) . . ?
C16B C15B H15B 117.9 . . ?
C14B C15B H15B 117.9 . . ?
C17B C16B C15B 116.6(8) . . ?
C17B C16B C19B 133.3(11) . . ?
C15B C16B C19B 109.8(11) . . ?
C24B C23B C22B 116.9(6) . . ?
C24B C23B C20B 110.6(8) . . ?
C22B C23B C20B 132.5(7) . . ?
C20B C19B C16B 117.7(8) . . ?
C20B C19B H19B 121.1 . . ?
C16B C19B H19B 121.1 . . ?
C19B C20B C23B 119.3(8) . . ?
C19B C20B H20B 120.4 . . ?
C23B C20B H20B 120.4 . . ?
C17B C16E C15B 116.6(8) . . ?
C17B C16E C19E 94.2(11) . . ?
C15B C16E C19E 149.0(12) . . ?
C24B C23E C22B 116.9(6) . . ?
C24B C23E C20E 142.2(11) . . ?
C22B C23E C20E 100.9(10) . . ?
C20E C19E C16E 117.7(12) . . ?
C20E C19E H19E 121.2 . . ?
C16E C19E H19E 121.2 . . ?
C19E C20E C23E 124.9(13) . . ?
C19E C20E H20E 117.5 . . ?
C23E C20E H20E 117.5 . . ?
C16E C17B C18B 123.3(9) . . ?
C16B C17B C18B 123.3(9) . . ?
C16B C17B H17B 118.4 . . ?
C18B C17B H17B 118.4 . . ?
C13B C18B C17B 119.0(9) . . ?
C13B C18B H18B 120.5 . . ?
C17B C18B H18B 120.5 . . ?
N2B C21B C22B 121.3(7) . . ?
N2B C21B H21B 119.4 . . ?
C22B C21B H21B 119.4 . . ?
C21B C22B C23B 119.6(7) . . ?
C21B C22B C23E 119.6(7) . . ?
C21B C22B H22B 120.2 . . ?
C23B C22B H22B 120.2 . . ?
C23E C24B C25B 121.4(7) . . ?
C23B C24B C25B 121.4(7) . . ?
C23B C24B H24B 119.3 . . ?
C25B C24B H24B 119.3 . . ?
N2B C25B C24B 121.1(7) . . ?
N2B C25B H25B 119.5 . . ?
C24B C25B H25B 119.5 . . ?
N2B C26B H26D 109.5 . . ?
N2B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N2B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C13C N1C C1C 120.3(5) . . ?
C13C N1C C7C 121.6(5) . . ?
C1C N1C C7C 117.3(5) . . ?
C25C N2C C21C 119.5(6) . . ?
C25C N2C C26C 118.7(6) . . ?
C21C N2C C26C 121.8(6) . . ?
C6C C1C C2C 119.0(7) . . ?
C6C C1C N1C 120.4(6) . . ?
C2C C1C N1C 120.5(6) . . ?
C1C C2C C3C 119.6(8) . . ?
C1C C2C H2C 120.2 . . ?
C3C C2C H2C 120.2 . . ?
C4C C3C C2C 119.2(9) . . ?
C4C C3C H3C 120.4 . . ?
C2C C3C H3C 120.4 . . ?
C3C C4C C5C 120.3(10) . . ?
C3C C4C H4C 119.9 . . ?
C5C C4C H4C 119.9 . . ?
C6C C5C C4C 119.7(10) . . ?
C6C C5C H5C 120.1 . . ?
C4C C5C H5C 120.1 . . ?
C5C C6C C1C 122.2(8) . . ?
C5C C6C H6C 118.9 . . ?
C1C C6C H6C 118.9 . . ?
C8C C7C C12C 118.9(6) . . ?
C8C C7C N1C 120.1(6) . . ?
C12C C7C N1C 121.0(6) . . ?
C7C C8C C9C 121.2(7) . . ?
C7C C8C H8C 119.4 . . ?
C9C C8C H8C 119.4 . . ?
C10C C9C C8C 119.8(8) . . ?
C10C C9C H9C 120.1 . . ?
C8C C9C H9C 120.1 . . ?
C9C C10C C11C 120.4(8) . . ?
C9C C10C H10C 119.8 . . ?
C11C C10C H10C 119.8 . . ?
C10C C11C C12C 121.1(7) . . ?
C10C C11C H11C 119.5 . . ?
C12C C11C H11C 119.5 . . ?
C7C C12C C11C 118.6(7) . . ?
C7C C12C H12C 120.7 . . ?
C11C C12C H12C 120.7 . . ?
N1C C13C C14C 121.1(6) . . ?
N1C C13C C18C 121.4(6) . . ?
C14C C13C C18C 117.5(6) . . ?
C15C C14C C13C 119.0(7) . . ?
C15C C14C H14C 120.5 . . ?
C13C C14C H14C 120.5 . . ?
C16F C15C C14C 123.3(8) . . ?
C16C C15C C14C 123.3(8) . . ?
C16C C15C H15C 118.4 . . ?
C14C C15C H15C 118.4 . . ?
C17C C16C C15C 115.3(7) . . ?
C17C C16C C19C 140.1(9) . . ?
C15C C16C C19C 104.6(8) . . ?
C24C C23C C22C 115.5(7) . . ?
C24C C23C C20C 109.4(10) . . ?
C22C C23C C20C 135.1(9) . . ?
C20C C19C C16C 119.3(9) . . ?
C20C C19C H19C 120.3 . . ?
C16C C19C H19C 120.3 . . ?
C19C C20C C23C 117.6(8) . . ?
C19C C20C H20C 121.2 . . ?
C23C C20C H20C 121.2 . . ?
C17C C16F C15C 115.3(7) . . ?
C17C C16F C19F 106.9(9) . . ?
C15C C16F C19F 137.9(9) . . ?
C24C C23F C22C 115.5(7) . . ?
C24C C23F C20F 149.7(11) . . ?
C22C C23F C20F 94.7(9) . . ?
C20F C19F C16F 121.5(11) . . ?
C20F C19F H19F 119.2 . . ?
C16F C19F H19F 119.2 . . ?
C19F C20F C23F 116.7(10) . . ?
C19F C20F H20F 121.7 . . ?
C23F C20F H20F 121.7 . . ?
C18C C17C C16C 126.0(8) . . ?
C18C C17C C16F 126.0(8) . . ?
C18C C17C H17C 117.0 . . ?
C16C C17C H17C 117.0 . . ?
C17C C18C C13C 118.8(7) . . ?
C17C C18C H18C 120.6 . . ?
C13C C18C H18C 120.6 . . ?
N2C C21C C22C 120.9(8) . . ?
N2C C21C H21C 119.5 . . ?
C22C C21C H21C 119.5 . . ?
C21C C22C C23C 119.9(7) . . ?
C21C C22C C23F 119.9(7) . . ?
C21C C22C H22C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C23F C24C C25C 123.3(8) . . ?
C23C C24C C25C 123.3(8) . . ?
C23C C24C H24C 118.3 . . ?
C25C C24C H24C 118.3 . . ?
N2C C25C C24C 120.8(7) . . ?
N2C C25C H25C 119.6 . . ?
C24C C25C H25C 119.6 . . ?
N2C C26C H26G 109.5 . . ?
N2C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
N2C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C6D N1D C7D 121.6(5) . . ?
C6D N1D C13D 121.2(5) . . ?
C7D N1D C13D 115.2(5) . . ?
C21D N2D C25D 119.7(5) . . ?
C21D N2D C26D 119.4(5) . . ?
C25D N2D C26D 120.9(5) . . ?
C6D C1D C2D 119.8(6) . . ?
C6D C1D H1D 120.1 . . ?
C2D C1D H1D 120.1 . . ?
C3D C2D C1D 121.1(7) . . ?
C3D C2D H2D 119.4 . . ?
C1D C2D H2D 119.4 . . ?
C2D C3D C4D 119.8(6) . . ?
C2D C3D H3D 120.1 . . ?
C4D C3D H3D 120.1 . . ?
C3D C4D C5D 120.6(6) . . ?
C3D C4D H4D 119.7 . . ?
C5D C4D H4D 119.7 . . ?
C4D C5D C6D 119.9(6) . . ?
C4D C5D H5D 120.1 . . ?
C6D C5D H5D 120.1 . . ?
C1D C6D C5D 118.7(6) . . ?
C1D C6D N1D 122.1(5) . . ?
C5D C6D N1D 119.2(6) . . ?
C8D C7D C12D 118.2(6) . . ?
C8D C7D N1D 120.2(6) . . ?
C12D C7D N1D 121.6(6) . . ?
C9D C8D C7D 122.1(7) . . ?
C9D C8D H8D 119.0 . . ?
C7D C8D H8D 119.0 . . ?
C10D C9D C8D 119.5(7) . . ?
C10D C9D H9D 120.3 . . ?
C8D C9D H9D 120.3 . . ?
C9D C10D C11D 120.8(7) . . ?
C9D C10D H10D 119.6 . . ?
C11D C10D H10D 119.6 . . ?
C10D C11D C12D 118.7(7) . . ?
C10D C11D H11D 120.7 . . ?
C12D C11D H11D 120.7 . . ?
C7D C12D C11D 120.8(6) . . ?
C7D C12D H12D 119.6 . . ?
C11D C12D H12D 119.6 . . ?
C18D C13D C14D 119.3(6) . . ?
C18D C13D N1D 119.2(5) . . ?
C14D C13D N1D 121.4(6) . . ?
C15D C14D C13D 119.3(6) . . ?
C15D C14D H14D 120.3 . . ?
C13D C14D H14D 120.3 . . ?
C14D C15D C16D 122.2(6) . . ?
C14D C15D H15D 118.9 . . ?
C16D C15D H15D 118.9 . . ?
C17D C16D C15D 117.6(6) . . ?
C17D C16D C19D 122.8(5) . . ?
C15D C16D C19D 119.5(6) . . ?
C16D C17D C18D 120.4(6) . . ?
C16D C17D H17D 119.8 . . ?
C18D C17D H17D 119.8 . . ?
C13D C18D C17D 121.1(6) . . ?
C13D C18D H18D 119.4 . . ?
C17D C18D H18D 119.4 . . ?
C20D C19D C16D 124.9(5) . . ?
C20D C19D H19D 117.6 . . ?
C16D C19D H19D 117.6 . . ?
C19D C20D C23D 124.5(6) . . ?
C19D C20D H20D 117.7 . . ?
C23D C20D H20D 117.7 . . ?
N2D C21D C22D 120.4(5) . . ?
N2D C21D H21D 119.8 . . ?
C22D C21D H21D 119.8 . . ?
C23D C22D C21D 121.5(5) . . ?
C23D C22D H22D 119.3 . . ?
C21D C22D H22D 119.3 . . ?
C22D C23D C24D 116.2(5) . . ?
C22D C23D C20D 124.1(6) . . ?
C24D C23D C20D 119.7(5) . . ?
C25D C24D C23D 121.5(6) . . ?
C25D C24D H24D 119.2 . . ?
C23D C24D H24D 119.2 . . ?
N2D C25D C24D 120.7(6) . . ?
N2D C25D H25D 119.7 . . ?
C24D C25D H25D 119.7 . . ?
N2D C26D H26J 109.5 . . ?
N2D C26D H26K 109.5 . . ?
H26J C26D H26K 109.5 . . ?
N2D C26D H26L 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 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
C7A N1A C1A C2A -152.9(5) . . . . ?
C13A N1A C1A C2A 7.1(8) . . . . ?
C7A N1A C1A C6A 27.2(7) . . . . ?
C13A N1A C1A C6A -172.8(5) . . . . ?
C6A C1A C2A C3A -3.9(8) . . . . ?
N1A C1A C2A C3A 176.2(5) . . . . ?
C1A C2A C3A C4A 1.8(10) . . . . ?
C2A C3A C4A C5A 0.2(11) . . . . ?
C3A C4A C5A C6A 0.0(11) . . . . ?
C4A C5A C6A C1A -2.2(10) . . . . ?
C2A C1A C6A C5A 4.1(9) . . . . ?
N1A C1A C6A C5A -176.0(5) . . . . ?
C1A N1A C7A C8A 43.0(8) . . . . ?
C13A N1A C7A C8A -118.3(6) . . . . ?
C1A N1A C7A C12A -139.6(5) . . . . ?
C13A N1A C7A C12A 59.1(7) . . . . ?
C12A C7A C8A C9A -4.7(9) . . . . ?
N1A C7A C8A C9A 172.7(5) . . . . ?
C7A C8A C9A C10A 4.0(10) . . . . ?
C8A C9A C10A C11A -1.8(10) . . . . ?
C9A C10A C11A C12A 0.3(10) . . . . ?
C10A C11A C12A C7A -1.1(9) . . . . ?
C8A C7A C12A C11A 3.2(8) . . . . ?
N1A C7A C12A C11A -174.3(5) . . . . ?
C1A N1A C13A C14A -124.9(6) . . . . ?
C7A N1A C13A C14A 36.1(7) . . . . ?
C1A N1A C13A C18A 56.6(7) . . . . ?
C7A N1A C13A C18A -142.5(5) . . . . ?
C18A C13A C14A C15A -0.3(8) . . . . ?
N1A C13A C14A C15A -178.9(5) . . . . ?
C13A C14A C15A C16A 1.3(8) . . . . ?
C14A C15A C16A C17A -2.4(8) . . . . ?
C14A C15A C16A C19A -178.9(5) . . . . ?
C15A C16A C17A C18A 2.6(9) . . . . ?
C19A C16A C17A C18A 179.2(5) . . . . ?
C16A C17A C18A C13A -1.8(9) . . . . ?
C14A C13A C18A C17A 0.6(9) . . . . ?
N1A C13A C18A C17A 179.1(5) . . . . ?
C15A C16A C19A C20A 0.5(8) . . . . ?
C17A C16A C19A C20A -175.9(5) . . . . ?
C16A C19A C20A C21A 178.2(5) . . . . ?
C19A C20A C21A C25A 1.5(9) . . . . ?
C19A C20A C21A C22A -179.4(5) . . . . ?
C25A C21A C22A C23A -1.6(8) . . . . ?
C20A C21A C22A C23A 179.3(5) . . . . ?
C24A N2A C23A C22A -0.8(8) . . . . ?
C26A N2A C23A C22A -178.2(5) . . . . ?
C21A C22A C23A N2A 1.9(8) . . . . ?
C23A N2A C24A C25A -0.5(8) . . . . ?
C26A N2A C24A C25A 176.9(5) . . . . ?
N2A C24A C25A C21A 0.7(9) . . . . ?
C22A C21A C25A C24A 0.3(8) . . . . ?
C20A C21A C25A C24A 179.4(5) . . . . ?
C13B N1B C1B C2B -140.3(7) . . . . ?
C7B N1B C1B C2B 44.1(8) . . . . ?
C13B N1B C1B C6B 40.7(9) . . . . ?
C7B N1B C1B C6B -134.9(6) . . . . ?
C6B C1B C2B C3B 0.6(10) . . . . ?
N1B C1B C2B C3B -178.5(6) . . . . ?
C1B C2B C3B C4B -0.8(11) . . . . ?
C2B C3B C4B C5B 0.0(12) . . . . ?
C3B C4B C5B C6B 1.0(11) . . . . ?
C4B C5B C6B C1B -1.2(10) . . . . ?
C2B C1B C6B C5B 0.5(9) . . . . ?
N1B C1B C6B C5B 179.5(6) . . . . ?
C13B N1B C7B C8B -126.9(7) . . . . ?
C1B N1B C7B C8B 48.7(9) . . . . ?
C13B N1B C7B C12B 52.1(8) . . . . ?
C1B N1B C7B C12B -132.4(6) . . . . ?
C12B C7B C8B C9B 2.2(10) . . . . ?
N1B C7B C8B C9B -178.9(6) . . . . ?
C7B C8B C9B C10B -3.9(11) . . . . ?
C8B C9B C10B C11B 2.6(12) . . . . ?
C9B C10B C11B C12B 0.4(12) . . . . ?
C10B C11B C12B C7B -2.1(11) . . . . ?
C8B C7B C12B C11B 0.8(10) . . . . ?
N1B C7B C12B C11B -178.1(6) . . . . ?
C1B N1B C13B C18B -152.0(6) . . . . ?
C7B N1B C13B C18B 23.4(9) . . . . ?
C1B N1B C13B C14B 29.7(9) . . . . ?
C7B N1B C13B C14B -154.9(6) . . . . ?
N1B C13B C14B C15B -176.9(6) . . . . ?
C18B C13B C14B C15B 4.7(10) . . . . ?
C13B C14B C15B C16E -1.6(13) . . . . ?
C13B C14B C15B C16B -1.6(13) . . . . ?
C14B C15B C16B C17B -1.1(14) . . . . ?
C14B C15B C16B C19B 173.8(7) . . . . ?
C17B C16B C19B C20B -14.6(16) . . . . ?
C15B C16B C19B C20B 171.6(10) . . . . ?
C16B C19B C20B C23B 173.7(9) . . . . ?
C24B C23B C20B C19B 170.9(10) . . . . ?
C22B C23B C20B C19B -10.6(17) . . . . ?
C14B C15B C16E C17B -1.1(14) . . . . ?
C14B C15B C16E C19E -174.5(19) . . . . ?
C17B C16E C19E C20E 161.6(18) . . . . ?
C15B C16E C19E C20E -24(3) . . . . ?
C16E C19E C20E C23E 179.5(16) . . . . ?
C24B C23E C20E C19E -7(3) . . . . ?
C22B C23E C20E C19E 174.2(19) . . . . ?
C15B C16E C17B C18B 0.7(13) . . . . ?
C19E C16E C17B C18B 177.3(11) . . . . ?
C15B C16B C17B C18B 0.7(13) . . . . ?
C19B C16B C17B C18B -172.8(9) . . . . ?
N1B C13B C18B C17B 176.5(6) . . . . ?
C14B C13B C18B C17B -5.1(10) . . . . ?
C16E C17B C18B C13B 2.5(12) . . . . ?
C16B C17B C18B C13B 2.5(12) . . . . ?
C25B N2B C21B C22B 0.4(9) . . . . ?
C26B N2B C21B C22B -178.4(6) . . . . ?
N2B C21B C22B C23B -1.6(10) . . . . ?
N2B C21B C22B C23E -1.6(10) . . . . ?
C24B C23B C22B C21B 1.7(10) . . . . ?
C20B C23B C22B C21B -176.7(9) . . . . ?
C24B C23E C22B C21B 1.7(10) . . . . ?
C20E C23E C22B C21B -179.3(10) . . . . ?
C22B C23E C24B C25B -0.7(10) . . . . ?
C20E C23E C24B C25B -179.1(16) . . . . ?
C22B C23B C24B C25B -0.7(10) . . . . ?
C20B C23B C24B C25B 178.1(8) . . . . ?
C21B N2B C25B C24B 0.7(9) . . . . ?
C26B N2B C25B C24B 179.5(6) . . . . ?
C23E C24B C25B N2B -0.5(10) . . . . ?
C23B C24B C25B N2B -0.5(10) . . . . ?
C13C N1C C1C C6C 117.2(7) . . . . ?
C7C N1C C1C C6C -52.2(8) . . . . ?
C13C N1C C1C C2C -63.6(8) . . . . ?
C7C N1C C1C C2C 127.0(7) . . . . ?
C6C C1C C2C C3C -1.8(10) . . . . ?
N1C C1C C2C C3C 179.0(6) . . . . ?
C1C C2C C3C C4C 1.3(12) . . . . ?
C2C C3C C4C C5C -0.2(14) . . . . ?
C3C C4C C5C C6C -0.4(14) . . . . ?
C4C C5C C6C C1C -0.1(12) . . . . ?
C2C C1C C6C C5C 1.3(11) . . . . ?
N1C C1C C6C C5C -179.5(7) . . . . ?
C13C N1C C7C C8C 141.0(6) . . . . ?
C1C N1C C7C C8C -49.8(8) . . . . ?
C13C N1C C7C C12C -42.3(8) . . . . ?
C1C N1C C7C C12C 126.9(6) . . . . ?
C12C C7C C8C C9C 0.2(10) . . . . ?
N1C C7C C8C C9C 177.0(6) . . . . ?
C7C C8C C9C C10C 0.6(11) . . . . ?
C8C C9C C10C C11C -0.2(12) . . . . ?
C9C C10C C11C C12C -1.0(12) . . . . ?
C8C C7C C12C C11C -1.4(9) . . . . ?
N1C C7C C12C C11C -178.1(5) . . . . ?
C10C C11C C12C C7C 1.9(10) . . . . ?
C1C N1C C13C C14C -15.1(9) . . . . ?
C7C N1C C13C C14C 153.7(6) . . . . ?
C1C N1C C13C C18C 164.4(5) . . . . ?
C7C N1C C13C C18C -26.7(9) . . . . ?
N1C C13C C14C C15C -177.8(6) . . . . ?
C18C C13C C14C C15C 2.6(9) . . . . ?
C13C C14C C15C C16F 1.2(11) . . . . ?
C13C C14C C15C C16C 1.2(11) . . . . ?
C14C C15C C16C C17C -4.5(11) . . . . ?
C14C C15C C16C C19C 175.2(7) . . . . ?
C17C C16C C19C C20C 11.1(17) . . . . ?
C15C C16C C19C C20C -168.4(9) . . . . ?
C16C C19C C20C C23C 178.4(9) . . . . ?
C24C C23C C20C C19C -179.8(9) . . . . ?
C22C C23C C20C C19C 0.4(16) . . . . ?
C14C C15C C16F C17C -4.5(11) . . . . ?
C14C C15C C16F C19F 174.8(11) . . . . ?
C17C C16F C19F C20F 178.9(12) . . . . ?
C15C C16F C19F C20F 0(2) . . . . ?
C16F C19F C20F C23F -169.5(11) . . . . ?
C24C C23F C20F C19F 1(2) . . . . ?
C22C C23F C20F C19F -175.9(12) . . . . ?
C15C C16C C17C C18C 4.2(11) . . . . ?
C19C C16C C17C C18C -175.2(10) . . . . ?
C15C C16F C17C C18C 4.2(11) . . . . ?
C19F C16F C17C C18C -175.3(9) . . . . ?
C16C C17C C18C C13C -0.6(10) . . . . ?
C16F C17C C18C C13C -0.6(10) . . . . ?
N1C C13C C18C C17C 177.5(6) . . . . ?
C14C C13C C18C C17C -2.9(9) . . . . ?
C25C N2C C21C C22C -1.0(9) . . . . ?
C26C N2C C21C C22C -179.1(6) . . . . ?
N2C C21C C22C C23C -0.5(11) . . . . ?
N2C C21C C22C C23F -0.5(11) . . . . ?
C24C C23C C22C C21C 2.3(11) . . . . ?
C20C C23C C22C C21C -178.0(9) . . . . ?
C24C C23F C22C C21C 2.3(11) . . . . ?
C20F C23F C22C C21C -179.4(8) . . . . ?
C22C C23F C24C C25C -2.9(12) . . . . ?
C20F C23F C24C C25C -179.4(14) . . . . ?
C22C C23C C24C C25C -2.9(12) . . . . ?
C20C C23C C24C C25C 177.4(8) . . . . ?
C21C N2C C25C C24C 0.5(10) . . . . ?
C26C N2C C25C C24C 178.7(6) . . . . ?
C23F C24C C25C N2C 1.6(12) . . . . ?
C23C C24C C25C N2C 1.6(12) . . . . ?
C6D C1D C2D C3D -0.9(9) . . . . ?
C1D C2D C3D C4D -1.2(10) . . . . ?
C2D C3D C4D C5D 1.6(10) . . . . ?
C3D C4D C5D C6D 0.2(9) . . . . ?
C2D C1D C6D C5D 2.6(8) . . . . ?
C2D C1D C6D N1D -179.2(5) . . . . ?
C4D C5D C6D C1D -2.2(8) . . . . ?
C4D C5D C6D N1D 179.5(5) . . . . ?
C7D N1D C6D C1D 162.5(5) . . . . ?
C13D N1D C6D C1D -1.1(8) . . . . ?
C7D N1D C6D C5D -19.3(8) . . . . ?
C13D N1D C6D C5D 177.1(5) . . . . ?
C6D N1D C7D C8D 129.7(6) . . . . ?
C13D N1D C7D C8D -65.7(8) . . . . ?
C6D N1D C7D C12D -52.2(8) . . . . ?
C13D N1D C7D C12D 112.4(6) . . . . ?
C12D C7D C8D C9D -2.1(11) . . . . ?
N1D C7D C8D C9D 176.1(7) . . . . ?
C7D C8D C9D C10D 1.9(13) . . . . ?
C8D C9D C10D C11D 0.5(12) . . . . ?
C9D C10D C11D C12D -2.7(11) . . . . ?
C8D C7D C12D C11D -0.2(10) . . . . ?
N1D C7D C12D C11D -178.4(6) . . . . ?
C10D C11D C12D C7D 2.5(10) . . . . ?
C6D N1D C13D C18D 119.3(6) . . . . ?
C7D N1D C13D C18D -45.3(7) . . . . ?
C6D N1D C13D C14D -63.8(8) . . . . ?
C7D N1D C13D C14D 131.6(6) . . . . ?
C18D C13D C14D C15D -0.3(10) . . . . ?
N1D C13D C14D C15D -177.2(6) . . . . ?
C13D C14D C15D C16D -0.3(10) . . . . ?
C14D C15D C16D C17D -0.3(9) . . . . ?
C14D C15D C16D C19D -179.6(6) . . . . ?
C15D C16D C17D C18D 1.6(8) . . . . ?
C19D C16D C17D C18D -179.1(5) . . . . ?
C14D C13D C18D C17D 1.6(8) . . . . ?
N1D C13D C18D C17D 178.5(5) . . . . ?
C16D C17D C18D C13D -2.3(8) . . . . ?
C17D C16D C19D C20D -6.4(8) . . . . ?
C15D C16D C19D C20D 172.9(6) . . . . ?
C16D C19D C20D C23D -177.6(5) . . . . ?
C25D N2D C21D C22D 0.6(8) . . . . ?
C26D N2D C21D C22D -177.9(5) . . . . ?
N2D C21D C22D C23D 1.1(8) . . . . ?
C21D C22D C23D C24D -2.4(8) . . . . ?
C21D C22D C23D C20D 179.1(5) . . . . ?
C19D C20D C23D C22D -5.3(8) . . . . ?
C19D C20D C23D C24D 176.3(5) . . . . ?
C22D C23D C24D C25D 2.1(8) . . . . ?
C20D C23D C24D C25D -179.3(5) . . . . ?
C21D N2D C25D C24D -0.9(8) . . . . ?
C26D N2D C25D C24D 177.6(5) . . . . ?
C23D C24D C25D N2D -0.5(8) . . . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.104























####################################################################### 
# 
# 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_SPA850_sq
_database_code_depnum_ccdc_archive 'CCDC 2353726'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'(E)-4-(4-(diphenylamino)styryl)-1-methylpyridin-1-ium iodide tosylate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H23 N2), C7 H7 O3 S, I'
_chemical_formula_sum            'C59 H53 I N4 O3 S'
_chemical_formula_weight         1025.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1022 0.0976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.6366 1.4692 '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                   9.3240(19)
_cell_length_b                   10.641(2)
_cell_length_c                   26.345(5)
_cell_angle_alpha                95.64(3)
_cell_angle_beta                 98.83(3)
_cell_angle_gamma                99.25(3)
_cell_volume                     2529.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    127865
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.009
_exptl_absorpt_coefficient_mu    0.520
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25033
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.398
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12642
_reflns_number_gt                7817
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.1145P)²+1.2074P] 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         12642
_refine_ls_number_parameters     635
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2215
_refine_ls_wR_factor_gt          0.2030
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.258
_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
N1A N 0.3945(3) 1.2444(3) 0.86244(12) 0.0460(7) Uani 1 1 d . . . . .
C1A C 0.5234(4) 1.3287(3) 0.88999(14) 0.0425(7) Uani 1 1 d . . . . .
C2A C 0.6202(4) 1.4006(3) 0.86360(15) 0.0475(8) Uani 1 1 d . . . . .
H2A H 0.600932 1.393403 0.827250 0.057 Uiso 1 1 calc R U . . .
C3A C 0.7435(4) 1.4818(3) 0.89098(18) 0.0536(9) Uani 1 1 d . . . . .
H3A H 0.808676 1.529276 0.873075 0.064 Uiso 1 1 calc R U . . .
C4A C 0.7726(4) 1.4944(4) 0.94427(17) 0.0541(10) Uani 1 1 d . . . . .
H4A H 0.857310 1.549812 0.962768 0.065 Uiso 1 1 calc R U . . .
C5A C 0.6766(5) 1.4253(4) 0.96987(16) 0.0538(9) Uani 1 1 d . . . . .
H5A H 0.694918 1.434601 1.006255 0.065 Uiso 1 1 calc R U . . .
C6A C 0.5538(4) 1.3423(4) 0.94328(15) 0.0481(8) Uani 1 1 d . . . . .
H6A H 0.490018 1.294493 0.961583 0.058 Uiso 1 1 calc R U . . .
C7A C 0.2601(4) 1.2499(3) 0.88118(13) 0.0416(7) Uani 1 1 d . . . . .
C8A C 0.2263(4) 1.3699(3) 0.89578(14) 0.0454(8) Uani 1 1 d . . . . .
H8A H 0.290534 1.444966 0.892282 0.054 Uiso 1 1 calc R U . . .
C9A C 0.0975(4) 1.3784(4) 0.91551(15) 0.0503(9) Uani 1 1 d . . . . .
H9A H 0.075975 1.459556 0.925640 0.060 Uiso 1 1 calc R U . . .
C10A C 0.0011(4) 1.2691(4) 0.92038(16) 0.0523(9) Uani 1 1 d . . . . .
H10A H -0.086547 1.275104 0.933241 0.063 Uiso 1 1 calc R U . . .
C11A C 0.0358(4) 1.1507(4) 0.90598(16) 0.0506(9) Uani 1 1 d . . . . .
H11A H -0.028793 1.075702 0.909402 0.061 Uiso 1 1 calc R U . . .
C12A C 0.1633(4) 1.1406(3) 0.88668(14) 0.0453(8) Uani 1 1 d . . . . .
H12A H 0.184865 1.059069 0.877191 0.054 Uiso 1 1 calc R U . . .
C13A C 0.4018(4) 1.1553(3) 0.82054(14) 0.0437(7) Uani 1 1 d . . . . .
C14A C 0.2765(4) 1.1014(4) 0.78369(15) 0.0487(8) Uani 1 1 d . . . . .
H14A H 0.187247 1.130677 0.785366 0.058 Uiso 1 1 calc R U . . .
C15A C 0.2820(4) 1.0060(4) 0.74502(14) 0.0498(8) Uani 1 1 d . . . . .
H15A H 0.195714 0.970072 0.721325 0.060 Uiso 1 1 calc R U . . .
C16A C 0.4136(4) 0.9614(3) 0.74021(14) 0.0462(8) Uani 1 1 d . . . . .
C17A C 0.5399(4) 1.0205(4) 0.77505(15) 0.0478(8) Uani 1 1 d . . . . .
H17A H 0.630556 0.995553 0.771610 0.057 Uiso 1 1 calc R U . . .
C18A C 0.5355(4) 1.1148(4) 0.81457(15) 0.0470(8) Uani 1 1 d . . . . .
H18A H 0.622547 1.152146 0.837653 0.056 Uiso 1 1 calc R U . . .
C19A C 0.4224(4) 0.8547(4) 0.70230(15) 0.0502(8) Uani 1 1 d . . . . .
H19A H 0.516965 0.838192 0.699301 0.060 Uiso 1 1 calc R U . . .
C20A C 0.3090(5) 0.7789(4) 0.67169(16) 0.0563(10) Uani 1 1 d . . . . .
H20A H 0.214032 0.795582 0.673911 0.068 Uiso 1 1 calc R U . . .
N2A N 0.3280(6) 0.4667(4) 0.56160(14) 0.0841(11) Uani 1 1 d D U . . .
C21A C 0.4545(7) 0.5308(4) 0.59076(17) 0.0755(12) Uani 1 1 d D U . . .
H21A H 0.544681 0.506333 0.586338 0.091 Uiso 1 1 calc R U . . .
C22A C 0.4521(6) 0.6320(4) 0.62695(16) 0.0639(10) Uani 1 1 d D U . . .
H22A H 0.541262 0.676244 0.647072 0.077 Uiso 1 1 calc R U . . .
C23A C 0.3214(5) 0.6703(4) 0.63443(15) 0.0597(9) Uani 1 1 d D U . . .
C24A C 0.1936(6) 0.6005(5) 0.60360(18) 0.0804(13) Uani 1 1 d D U . . .
H24A H 0.101711 0.622298 0.607343 0.096 Uiso 1 1 calc R U . . .
C25A C 0.2006(8) 0.4999(5) 0.56769(19) 0.0918(14) Uani 1 1 d D U . . .
H25A H 0.113142 0.453897 0.547067 0.110 Uiso 1 1 calc R U . . .
C26A C 0.3327(10) 0.3576(5) 0.5223(2) 0.114(2) Uani 1 1 d . U . . .
H26A H 0.248457 0.290284 0.521354 0.172 Uiso 1 1 calc R U . . .
H26B H 0.422991 0.324418 0.531436 0.172 Uiso 1 1 calc R U . . .
H26C H 0.329826 0.387065 0.488534 0.172 Uiso 1 1 calc R U . . .
N1B N 0.3521(3) 0.7501(3) 0.86040(12) 0.0499(7) Uani 1 1 d . . . . .
C1B C 0.4726(4) 0.8086(3) 0.90061(13) 0.0426(7) Uani 1 1 d . . . . .
C2B C 0.5589(4) 0.7355(3) 0.92782(14) 0.0446(8) Uani 1 1 d . . . . .
H2B H 0.540679 0.645743 0.919701 0.054 Uiso 1 1 calc R U . . .
C3B C 0.6739(4) 0.7956(4) 0.96759(14) 0.0445(8) Uani 1 1 d . . . . .
H3B H 0.732600 0.745830 0.986241 0.053 Uiso 1 1 calc R U . . .
C4B C 0.7018(4) 0.9274(4) 0.97966(15) 0.0499(9) Uani 1 1 d . . . . .
H4B H 0.779404 0.967446 1.006297 0.060 Uiso 1 1 calc R U . . .
C5B C 0.6148(5) 0.9997(4) 0.95226(16) 0.0552(9) Uani 1 1 d . . . . .
H5B H 0.633991 1.089551 0.960218 0.066 Uiso 1 1 calc R U . . .
C6B C 0.4990(4) 0.9416(4) 0.91302(16) 0.0506(8) Uani 1 1 d . . . . .
H6B H 0.439043 0.991597 0.895020 0.061 Uiso 1 1 calc R U . . .
C7B C 0.2084(4) 0.7700(3) 0.86596(14) 0.0429(7) Uani 1 1 d . . . . .
C8B C 0.1674(4) 0.7769(3) 0.91513(15) 0.0466(8) Uani 1 1 d . . . . .
H8B H 0.235087 0.767588 0.944258 0.056 Uiso 1 1 calc R U . . .
C9B C 0.0279(4) 0.7974(4) 0.92079(16) 0.0529(9) Uani 1 1 d . . . . .
H9B H 0.002182 0.803510 0.953959 0.063 Uiso 1 1 calc R U . . .
C10B C -0.0737(4) 0.8088(4) 0.87874(17) 0.0533(9) Uani 1 1 d . . . . .
H10B H -0.169077 0.821079 0.882811 0.064 Uiso 1 1 calc R U . . .
C11B C -0.0335(4) 0.8020(4) 0.83006(17) 0.0554(9) Uani 1 1 d . . . . .
H11B H -0.102410 0.809650 0.801000 0.066 Uiso 1 1 calc R U . . .
C12B C 0.1065(4) 0.7843(4) 0.82387(15) 0.0482(8) Uani 1 1 d . . . . .
H12B H 0.132715 0.781852 0.790782 0.058 Uiso 1 1 calc R U . . .
C13B C 0.3745(4) 0.6630(3) 0.81963(13) 0.0432(7) Uani 1 1 d . . . . .
C14B C 0.5095(4) 0.6753(3) 0.80250(14) 0.0448(8) Uani 1 1 d . . . . .
H14B H 0.585289 0.744374 0.817230 0.054 Uiso 1 1 calc R U . . .
C15B C 0.5331(4) 0.5862(4) 0.76378(14) 0.0451(8) Uani 1 1 d . . . . .
H15B H 0.624921 0.596185 0.752695 0.054 Uiso 1 1 calc R U . . .
C16B C 0.4228(4) 0.4818(3) 0.74093(13) 0.0437(7) Uani 1 1 d . . . . .
C17B C 0.2862(4) 0.4731(4) 0.75791(15) 0.0518(9) Uani 1 1 d . . . . .
H17B H 0.209089 0.405322 0.742860 0.062 Uiso 1 1 calc R U . . .
C18B C 0.2632(4) 0.5614(4) 0.79598(16) 0.0515(9) Uani 1 1 d . . . . .
H18B H 0.170381 0.553177 0.806345 0.062 Uiso 1 1 calc R U . . .
C19B C 0.4526(4) 0.3828(4) 0.70405(14) 0.0468(8) Uani 1 1 d . . . . .
H19B H 0.550959 0.387496 0.699071 0.056 Uiso 1 1 calc R U . . .
C20B C 0.3536(4) 0.2852(4) 0.67641(15) 0.0500(8) Uani 1 1 d . . . . .
H20B H 0.253641 0.284128 0.678421 0.060 Uiso 1 1 calc R U . . .
N2B N 0.4534(8) -0.0184(4) 0.58101(19) 0.1031(16) Uani 1 1 d D U . . .
C21B C 0.5591(8) 0.0574(5) 0.6135(3) 0.114(2) Uani 1 1 d D U . . .
H21B H 0.656663 0.043209 0.615573 0.137 Uiso 1 1 calc R U . . .
C22B C 0.5295(6) 0.1577(5) 0.6448(3) 0.0938(17) Uani 1 1 d D U . . .
H22B H 0.607369 0.211615 0.667680 0.113 Uiso 1 1 calc R U . . .
C23B C 0.3900(4) 0.1805(4) 0.64336(15) 0.0527(9) Uani 1 1 d D U . . .
C24B C 0.2825(7) 0.0963(5) 0.6089(2) 0.0860(15) Uani 1 1 d D U . . .
H24B H 0.183186 0.105643 0.606306 0.103 Uiso 1 1 calc R U . . .
C25B C 0.3202(9) -0.0010(5) 0.5784(2) 0.1042(18) Uani 1 1 d D U . . .
H25B H 0.245632 -0.056694 0.554834 0.125 Uiso 1 1 calc R U . . .
C26B C 0.4907(13) -0.1241(6) 0.5464(3) 0.165(4) Uani 1 1 d . U . . .
H26D H 0.487358 -0.200900 0.563505 0.247 Uiso 1 1 calc R U . . .
H26E H 0.588984 -0.098356 0.538794 0.247 Uiso 1 1 calc R U . . .
H26F H 0.419913 -0.141667 0.514325 0.247 Uiso 1 1 calc R U . . .
S1C S 0.8215(3) 0.2905(2) 0.55645(9) 0.0491(8) Uani 0.397(4) 1 d D U P A 1
O1C1 O 0.9043(6) 0.2975(5) 0.5277(2) 0.153(2) Uani 0.397(4) 1 d D U P A 1
O2C1 O 0.7026(9) 0.1794(8) 0.5442(3) 0.078(2) Uani 0.397(4) 1 d D U P A 1
O3C1 O 0.6761(7) 0.3698(5) 0.5417(2) 0.1359(17) Uani 0.397(4) 1 d D U P A 1
S2C S 0.8141(2) 0.39922(18) 0.55268(7) 0.0576(6) Uani 0.603(4) 1 d D U P A 2
O1C2 O 0.9043(6) 0.2975(5) 0.5277(2) 0.153(2) Uani 0.603(4) 1 d D U P A 2
O2C2 O 0.8792(8) 0.5277(6) 0.5542(3) 0.0937(19) Uani 0.603(4) 1 d D U P A 2
O3C2 O 0.6761(7) 0.3698(5) 0.5417(2) 0.1359(17) Uani 0.603(4) 1 d D U P A 2
C1C C 0.9165(8) 0.2999(11) 0.7830(3) 0.146(4) Uani 1 1 d . . . . .
H1CA H 0.864556 0.215560 0.786706 0.219 Uiso 1 1 calc R U . . .
H1CB H 0.873559 0.365188 0.800590 0.219 Uiso 1 1 calc R U . . .
H1CC H 1.019716 0.308471 0.798156 0.219 Uiso 1 1 calc R U . . .
C2C C 0.9035(5) 0.3159(5) 0.7269(2) 0.0746(11) Uani 1 1 d D U . . .
C3C C 0.8748(4) 0.4287(4) 0.70942(17) 0.0621(9) Uani 1 1 d D U . . .
H3C H 0.868688 0.498236 0.733426 0.074 Uiso 1 1 calc R U . . .
C4C C 0.8550(5) 0.4413(5) 0.65752(17) 0.0687(10) Uani 1 1 d D U . . .
H4C H 0.834212 0.518286 0.645999 0.082 Uiso 1 1 calc R U . . .
C5C C 0.8661(5) 0.3391(6) 0.6224(2) 0.0880(13) Uani 1 1 d D U . . .
C6C C 0.9013(5) 0.2292(6) 0.6397(3) 0.0988(15) Uani 1 1 d D U . . .
H6C H 0.913610 0.161407 0.615984 0.119 Uiso 1 1 calc R U . . .
C7C C 0.9186(6) 0.2175(6) 0.6914(3) 0.0973(14) Uani 1 1 d D U . . .
H7C H 0.941275 0.140953 0.702799 0.117 Uiso 1 1 calc R U . . .
I1S I 0.85924(4) -0.17318(3) 0.67789(2) 0.08104(17) Uani 1 1 d . . . . .


_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
N1A C13A 1.400(4) . ?
N1A C7A 1.423(4) . ?
N1A C1A 1.426(5) . ?
C1A C6A 1.377(5) . ?
C1A C2A 1.399(5) . ?
C2A C3A 1.376(6) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.377(6) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.367(6) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.375(5) . ?
C5A H5A 0.9400 . ?
C6A H6A 0.9400 . ?
C7A C12A 1.387(5) . ?
C7A C8A 1.396(5) . ?
C8A C9A 1.392(5) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.381(6) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.383(5) . ?
C10A H10A 0.9400 . ?
C11A C12A 1.379(5) . ?
C11A H11A 0.9400 . ?
C12A H12A 0.9400 . ?
C13A C14A 1.401(5) . ?
C13A C18A 1.409(5) . ?
C14A C15A 1.378(5) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.404(5) . ?
C15A H15A 0.9400 . ?
C16A C17A 1.393(5) . ?
C16A C19A 1.458(5) . ?
C17A C18A 1.383(5) . ?
C17A H17A 0.9400 . ?
C18A H18A 0.9400 . ?
C19A C20A 1.324(6) . ?
C19A H19A 0.9400 . ?
C20A C23A 1.472(6) . ?
C20A H20A 0.9400 . ?
N2A C25A 1.321(7) . ?
N2A C21A 1.344(7) . ?
N2A C26A 1.488(6) . ?
C21A C22A 1.372(6) . ?
C21A H21A 0.9400 . ?
C22A C23A 1.381(6) . ?
C22A H22A 0.9400 . ?
C23A C24A 1.389(6) . ?
C24A C25A 1.374(7) . ?
C24A H24A 0.9400 . ?
C25A H25A 0.9400 . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26A H26C 0.9700 . ?
N1B C13B 1.411(4) . ?
N1B C7B 1.417(5) . ?
N1B C1B 1.433(5) . ?
C1B C2B 1.379(5) . ?
C1B C6B 1.394(5) . ?
C2B C3B 1.400(5) . ?
C2B H2B 0.9400 . ?
C3B C4B 1.380(5) . ?
C3B H3B 0.9400 . ?
C4B C5B 1.379(6) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.390(6) . ?
C5B H5B 0.9400 . ?
C6B H6B 0.9400 . ?
C7B C12B 1.383(5) . ?
C7B C8B 1.404(5) . ?
C8B C9B 1.380(5) . ?
C8B H8B 0.9400 . ?
C9B C10B 1.371(6) . ?
C9B H9B 0.9400 . ?
C10B C11B 1.389(6) . ?
C10B H10B 0.9400 . ?
C11B C12B 1.380(6) . ?
C11B H11B 0.9400 . ?
C12B H12B 0.9400 . ?
C13B C14B 1.392(5) . ?
C13B C18B 1.395(5) . ?
C14B C15B 1.391(5) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.402(5) . ?
C15B H15B 0.9400 . ?
C16B C17B 1.405(5) . ?
C16B C19B 1.452(5) . ?
C17B C18B 1.371(5) . ?
C17B H17B 0.9400 . ?
C18B H18B 0.9400 . ?
C19B C20B 1.340(5) . ?
C19B H19B 0.9400 . ?
C20B C23B 1.462(5) . ?
C20B H20B 0.9400 . ?
N2B C25B 1.277(8) . ?
N2B C21B 1.307(8) . ?
N2B C26B 1.497(7) . ?
C21B C22B 1.373(6) . ?
C21B H21B 0.9400 . ?
C22B C23B 1.356(6) . ?
C22B H22B 0.9400 . ?
C23B C24B 1.380(6) . ?
C24B C25B 1.372(7) . ?
C24B H24B 0.9400 . ?
C25B H25B 0.9400 . ?
C26B H26D 0.9700 . ?
C26B H26E 0.9700 . ?
C26B H26F 0.9700 . ?
S1C O1C1 1.161(5) . ?
S1C O2C1 1.458(7) . ?
S1C O3C1 1.723(6) . ?
S1C C5C 1.729(6) . ?
S2C O3C2 1.255(6) . ?
S2C O2C2 1.398(7) . ?
S2C O1C2 1.623(6) . ?
S2C C5C 2.019(7) . ?
C1C C2C 1.494(9) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C H1CC 0.9700 . ?
C2C C7C 1.373(7) . ?
C2C C3C 1.377(6) . ?
C3C C4C 1.374(6) . ?
C3C H3C 0.9400 . ?
C4C C5C 1.385(7) . ?
C4C H4C 0.9400 . ?
C5C C6C 1.365(8) . ?
C6C C7C 1.366(8) . ?
C6C H6C 0.9400 . ?
C7C H7C 0.9400 . ?

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
C13A N1A C7A 121.5(3) . . ?
C13A N1A C1A 121.2(3) . . ?
C7A N1A C1A 117.1(3) . . ?
C6A C1A C2A 118.7(3) . . ?
C6A C1A N1A 120.4(3) . . ?
C2A C1A N1A 120.8(3) . . ?
C3A C2A C1A 119.8(4) . . ?
C3A C2A H2A 120.1 . . ?
C1A C2A H2A 120.1 . . ?
C2A C3A C4A 120.9(4) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 119.0(4) . . ?
C5A C4A H4A 120.5 . . ?
C3A C4A H4A 120.5 . . ?
C4A C5A C6A 121.1(4) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C5A C6A C1A 120.4(4) . . ?
C5A C6A H6A 119.8 . . ?
C1A C6A H6A 119.8 . . ?
C12A C7A C8A 118.8(3) . . ?
C12A C7A N1A 122.5(3) . . ?
C8A C7A N1A 118.7(3) . . ?
C9A C8A C7A 120.1(3) . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C10A C9A C8A 120.7(3) . . ?
C10A C9A H9A 119.6 . . ?
C8A C9A H9A 119.6 . . ?
C9A C10A C11A 118.8(3) . . ?
C9A C10A H10A 120.6 . . ?
C11A C10A H10A 120.6 . . ?
C12A C11A C10A 121.2(4) . . ?
C12A C11A H11A 119.4 . . ?
C10A C11A H11A 119.4 . . ?
C11A C12A C7A 120.4(3) . . ?
C11A C12A H12A 119.8 . . ?
C7A C12A H12A 119.8 . . ?
N1A C13A C14A 121.5(3) . . ?
N1A C13A C18A 120.9(3) . . ?
C14A C13A C18A 117.6(3) . . ?
C15A C14A C13A 121.0(3) . . ?
C15A C14A H14A 119.5 . . ?
C13A C14A H14A 119.5 . . ?
C14A C15A C16A 121.5(4) . . ?
C14A C15A H15A 119.2 . . ?
C16A C15A H15A 119.2 . . ?
C17A C16A C15A 117.3(3) . . ?
C17A C16A C19A 119.3(3) . . ?
C15A C16A C19A 123.3(3) . . ?
C18A C17A C16A 121.8(3) . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C17A C18A C13A 120.6(3) . . ?
C17A C18A H18A 119.7 . . ?
C13A C18A H18A 119.7 . . ?
C20A C19A C16A 125.9(4) . . ?
C20A C19A H19A 117.1 . . ?
C16A C19A H19A 117.1 . . ?
C19A C20A C23A 124.5(4) . . ?
C19A C20A H20A 117.7 . . ?
C23A C20A H20A 117.7 . . ?
C25A N2A C21A 120.4(4) . . ?
C25A N2A C26A 120.2(5) . . ?
C21A N2A C26A 119.4(6) . . ?
N2A C21A C22A 120.1(5) . . ?
N2A C21A H21A 119.9 . . ?
C22A C21A H21A 119.9 . . ?
C21A C22A C23A 121.4(5) . . ?
C21A C22A H22A 119.3 . . ?
C23A C22A H22A 119.3 . . ?
C22A C23A C24A 116.4(4) . . ?
C22A C23A C20A 124.9(4) . . ?
C24A C23A C20A 118.6(4) . . ?
C25A C24A C23A 120.5(5) . . ?
C25A C24A H24A 119.8 . . ?
C23A C24A H24A 119.8 . . ?
N2A C25A C24A 121.2(5) . . ?
N2A C25A H25A 119.4 . . ?
C24A C25A H25A 119.4 . . ?
N2A C26A H26A 109.5 . . ?
N2A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
N2A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C13B N1B C7B 121.0(3) . . ?
C13B N1B C1B 120.3(3) . . ?
C7B N1B C1B 118.3(3) . . ?
C2B C1B C6B 120.1(3) . . ?
C2B C1B N1B 121.2(3) . . ?
C6B C1B N1B 118.7(3) . . ?
C1B C2B C3B 119.7(3) . . ?
C1B C2B H2B 120.2 . . ?
C3B C2B H2B 120.2 . . ?
C4B C3B C2B 120.6(3) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C5B C4B C3B 119.4(4) . . ?
C5B C4B H4B 120.3 . . ?
C3B C4B H4B 120.3 . . ?
C4B C5B C6B 120.9(4) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C5B C6B C1B 119.4(4) . . ?
C5B C6B H6B 120.3 . . ?
C1B C6B H6B 120.3 . . ?
C12B C7B C8B 118.6(3) . . ?
C12B C7B N1B 121.4(3) . . ?
C8B C7B N1B 120.0(3) . . ?
C9B C8B C7B 120.2(4) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C10B C9B C8B 121.0(4) . . ?
C10B C9B H9B 119.5 . . ?
C8B C9B H9B 119.5 . . ?
C9B C10B C11B 119.0(4) . . ?
C9B C10B H10B 120.5 . . ?
C11B C10B H10B 120.5 . . ?
C12B C11B C10B 120.8(4) . . ?
C12B C11B H11B 119.6 . . ?
C10B C11B H11B 119.6 . . ?
C11B C12B C7B 120.5(4) . . ?
C11B C12B H12B 119.8 . . ?
C7B C12B H12B 119.8 . . ?
C14B C13B C18B 118.2(3) . . ?
C14B C13B N1B 120.8(3) . . ?
C18B C13B N1B 121.0(3) . . ?
C15B C14B C13B 120.6(3) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C14B C15B C16B 121.4(3) . . ?
C14B C15B H15B 119.3 . . ?
C16B C15B H15B 119.3 . . ?
C15B C16B C17B 117.1(3) . . ?
C15B C16B C19B 121.0(3) . . ?
C17B C16B C19B 121.8(3) . . ?
C18B C17B C16B 121.4(4) . . ?
C18B C17B H17B 119.3 . . ?
C16B C17B H17B 119.3 . . ?
C17B C18B C13B 121.4(3) . . ?
C17B C18B H18B 119.3 . . ?
C13B C18B H18B 119.3 . . ?
C20B C19B C16B 126.3(3) . . ?
C20B C19B H19B 116.8 . . ?
C16B C19B H19B 116.8 . . ?
C19B C20B C23B 124.7(3) . . ?
C19B C20B H20B 117.7 . . ?
C23B C20B H20B 117.7 . . ?
C25B N2B C21B 120.2(5) . . ?
C25B N2B C26B 120.6(7) . . ?
C21B N2B C26B 119.2(7) . . ?
N2B C21B C22B 120.7(6) . . ?
N2B C21B H21B 119.6 . . ?
C22B C21B H21B 119.6 . . ?
C23B C22B C21B 121.3(5) . . ?
C23B C22B H22B 119.3 . . ?
C21B C22B H22B 119.3 . . ?
C22B C23B C24B 115.4(4) . . ?
C22B C23B C20B 123.0(4) . . ?
C24B C23B C20B 121.6(4) . . ?
C25B C24B C23B 120.2(6) . . ?
C25B C24B H24B 119.9 . . ?
C23B C24B H24B 119.9 . . ?
N2B C25B C24B 122.2(6) . . ?
N2B C25B H25B 118.9 . . ?
C24B C25B H25B 118.9 . . ?
N2B C26B H26D 109.5 . . ?
N2B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
N2B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
O1C1 S1C O2C1 115.0(4) . . ?
O1C1 S1C O3C1 114.3(5) . . ?
O2C1 S1C O3C1 81.4(4) . . ?
O1C1 S1C C5C 125.2(4) . . ?
O2C1 S1C C5C 111.6(4) . . ?
O3C1 S1C C5C 99.4(3) . . ?
O3C2 S2C O2C2 118.3(4) . . ?
O3C2 S2C O1C2 115.5(3) . . ?
O2C2 S2C O1C2 114.1(4) . . ?
O3C2 S2C C5C 104.7(3) . . ?
O2C2 S2C C5C 110.1(3) . . ?
O1C2 S2C C5C 89.5(3) . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C7C C2C C3C 118.5(5) . . ?
C7C C2C C1C 120.5(6) . . ?
C3C C2C C1C 121.0(6) . . ?
C4C C3C C2C 121.1(4) . . ?
C4C C3C H3C 119.5 . . ?
C2C C3C H3C 119.5 . . ?
C3C C4C C5C 119.2(5) . . ?
C3C C4C H4C 120.4 . . ?
C5C C4C H4C 120.4 . . ?
C6C C5C C4C 119.9(5) . . ?
C6C C5C S1C 100.6(4) . . ?
C4C C5C S1C 138.7(5) . . ?
C6C C5C S2C 136.0(4) . . ?
C4C C5C S2C 104.1(4) . . ?
C5C C6C C7C 120.2(5) . . ?
C5C C6C H6C 119.9 . . ?
C7C C6C H6C 119.9 . . ?
C6C C7C C2C 121.1(5) . . ?
C6C C7C H7C 119.5 . . ?
C2C C7C H7C 119.5 . . ?

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
C13A N1A C1A C6A -131.4(4) . . . . ?
C7A N1A C1A C6A 45.2(5) . . . . ?
C13A N1A C1A C2A 49.6(5) . . . . ?
C7A N1A C1A C2A -133.8(3) . . . . ?
C6A C1A C2A C3A 0.7(5) . . . . ?
N1A C1A C2A C3A 179.7(3) . . . . ?
C1A C2A C3A C4A -0.6(5) . . . . ?
C2A C3A C4A C5A -0.3(5) . . . . ?
C3A C4A C5A C6A 1.1(5) . . . . ?
C4A C5A C6A C1A -1.1(6) . . . . ?
C2A C1A C6A C5A 0.2(5) . . . . ?
N1A C1A C6A C5A -178.8(3) . . . . ?
C13A N1A C7A C12A 42.1(5) . . . . ?
C1A N1A C7A C12A -134.4(4) . . . . ?
C13A N1A C7A C8A -139.5(4) . . . . ?
C1A N1A C7A C8A 43.9(5) . . . . ?
C12A C7A C8A C9A 0.1(5) . . . . ?
N1A C7A C8A C9A -178.4(3) . . . . ?
C7A C8A C9A C10A -0.7(6) . . . . ?
C8A C9A C10A C11A 0.9(6) . . . . ?
C9A C10A C11A C12A -0.5(6) . . . . ?
C10A C11A C12A C7A -0.1(6) . . . . ?
C8A C7A C12A C11A 0.3(6) . . . . ?
N1A C7A C12A C11A 178.7(4) . . . . ?
C7A N1A C13A C14A 23.8(5) . . . . ?
C1A N1A C13A C14A -159.8(4) . . . . ?
C7A N1A C13A C18A -154.9(4) . . . . ?
C1A N1A C13A C18A 21.5(5) . . . . ?
N1A C13A C14A C15A -174.6(4) . . . . ?
C18A C13A C14A C15A 4.2(6) . . . . ?
C13A C14A C15A C16A -1.6(6) . . . . ?
C14A C15A C16A C17A -2.2(6) . . . . ?
C14A C15A C16A C19A 175.5(4) . . . . ?
C15A C16A C17A C18A 3.3(6) . . . . ?
C19A C16A C17A C18A -174.5(4) . . . . ?
C16A C17A C18A C13A -0.6(6) . . . . ?
N1A C13A C18A C17A 175.7(4) . . . . ?
C14A C13A C18A C17A -3.1(6) . . . . ?
C17A C16A C19A C20A 170.4(4) . . . . ?
C15A C16A C19A C20A -7.2(6) . . . . ?
C16A C19A C20A C23A -178.8(4) . . . . ?
C25A N2A C21A C22A -0.3(7) . . . . ?
C26A N2A C21A C22A 179.6(4) . . . . ?
N2A C21A C22A C23A 0.1(6) . . . . ?
C21A C22A C23A C24A 0.3(6) . . . . ?
C21A C22A C23A C20A -178.9(4) . . . . ?
C19A C20A C23A C22A 0.9(7) . . . . ?
C19A C20A C23A C24A -178.3(5) . . . . ?
C22A C23A C24A C25A -0.4(7) . . . . ?
C20A C23A C24A C25A 178.8(5) . . . . ?
C21A N2A C25A C24A 0.2(8) . . . . ?
C26A N2A C25A C24A -179.8(5) . . . . ?
C23A C24A C25A N2A 0.2(8) . . . . ?
C13B N1B C1B C2B -53.0(5) . . . . ?
C7B N1B C1B C2B 119.7(4) . . . . ?
C13B N1B C1B C6B 128.9(4) . . . . ?
C7B N1B C1B C6B -58.4(5) . . . . ?
C6B C1B C2B C3B -0.6(5) . . . . ?
N1B C1B C2B C3B -178.7(3) . . . . ?
C1B C2B C3B C4B -0.2(5) . . . . ?
C2B C3B C4B C5B 0.3(6) . . . . ?
C3B C4B C5B C6B 0.5(6) . . . . ?
C4B C5B C6B C1B -1.3(6) . . . . ?
C2B C1B C6B C5B 1.3(6) . . . . ?
N1B C1B C6B C5B 179.4(3) . . . . ?
C13B N1B C7B C12B -44.2(5) . . . . ?
C1B N1B C7B C12B 143.3(4) . . . . ?
C13B N1B C7B C8B 136.5(4) . . . . ?
C1B N1B C7B C8B -36.0(5) . . . . ?
C12B C7B C8B C9B 0.1(5) . . . . ?
N1B C7B C8B C9B 179.4(3) . . . . ?
C7B C8B C9B C10B 1.2(6) . . . . ?
C8B C9B C10B C11B -1.2(6) . . . . ?
C9B C10B C11B C12B -0.1(6) . . . . ?
C10B C11B C12B C7B 1.5(6) . . . . ?
C8B C7B C12B C11B -1.4(5) . . . . ?
N1B C7B C12B C11B 179.2(3) . . . . ?
C7B N1B C13B C14B 156.7(4) . . . . ?
C1B N1B C13B C14B -30.9(5) . . . . ?
C7B N1B C13B C18B -24.3(6) . . . . ?
C1B N1B C13B C18B 148.1(4) . . . . ?
C18B C13B C14B C15B -1.7(6) . . . . ?
N1B C13B C14B C15B 177.3(3) . . . . ?
C13B C14B C15B C16B -0.1(6) . . . . ?
C14B C15B C16B C17B 1.6(6) . . . . ?
C14B C15B C16B C19B -174.2(3) . . . . ?
C15B C16B C17B C18B -1.4(6) . . . . ?
C19B C16B C17B C18B 174.4(4) . . . . ?
C16B C17B C18B C13B -0.4(7) . . . . ?
C14B C13B C18B C17B 1.9(6) . . . . ?
N1B C13B C18B C17B -177.1(4) . . . . ?
C15B C16B C19B C20B -173.7(4) . . . . ?
C17B C16B C19B C20B 10.7(6) . . . . ?
C16B C19B C20B C23B -173.8(4) . . . . ?
C25B N2B C21B C22B -0.9(9) . . . . ?
C26B N2B C21B C22B 178.1(6) . . . . ?
N2B C21B C22B C23B 0.7(9) . . . . ?
C21B C22B C23B C24B 0.3(8) . . . . ?
C21B C22B C23B C20B 179.3(5) . . . . ?
C19B C20B C23B C22B 13.0(7) . . . . ?
C19B C20B C23B C24B -168.1(5) . . . . ?
C22B C23B C24B C25B -1.0(8) . . . . ?
C20B C23B C24B C25B 180.0(5) . . . . ?
C21B N2B C25B C24B 0.2(10) . . . . ?
C26B N2B C25B C24B -178.8(6) . . . . ?
C23B C24B C25B N2B 0.8(10) . . . . ?
C7C C2C C3C C4C 2.9(6) . . . . ?
C1C C2C C3C C4C -176.5(5) . . . . ?
C2C C3C C4C C5C -0.8(6) . . . . ?
C3C C4C C5C C6C -2.2(7) . . . . ?
C3C C4C C5C S1C 165.0(5) . . . . ?
C3C C4C C5C S2C 175.9(3) . . . . ?
O1C1 S1C C5C C6C -88.9(6) . . . . ?
O2C1 S1C C5C C6C 57.8(5) . . . . ?
O3C1 S1C C5C C6C 142.3(4) . . . . ?
O1C1 S1C C5C C4C 102.3(7) . . . . ?
O2C1 S1C C5C C4C -111.0(7) . . . . ?
O3C1 S1C C5C C4C -26.5(6) . . . . ?
C4C C5C C6C C7C 3.1(7) . . . . ?
S1C C5C C6C C7C -168.3(4) . . . . ?
S2C C5C C6C C7C -174.3(4) . . . . ?
C5C C6C C7C C2C -1.0(8) . . . . ?
C3C C2C C7C C6C -2.0(7) . . . . ?
C1C C2C C7C C6C 177.4(5) . . . . ?

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
C21A H21A O3C1^a 0.94 2.38 3.226(8) 149.1 . yes
C22A H22A I1S 0.94 3.08 3.984(5) 161.4 1_565 yes
C24A H24A O2C2^b 0.94 2.33 2.965(9) 124.3 1_455 yes
C25A H25A O1C1^a 0.94 2.30 3.183(7) 155.4 1_455 yes
C25A H25A S2C^b 0.94 2.79 3.540(7) 138.0 1_455 yes
C25A H25A O2C2^b 0.94 2.46 3.029(10) 118.9 1_455 yes
C26A H26B O3C1^a 0.97 2.30 3.144(11) 144.9 . yes
C26A H26C O2C2^b 0.97 2.45 3.081(11) 122.8 2_666 yes
C26B H26F S1C^a 0.97 2.84 3.732(11) 154.1 2_656 yes
C26B H26F O2C1^a 0.97 1.74 2.710(13) 177.1 2_656 yes
C26B H26F O3C1^a 0.97 2.66 3.320(10) 125.9 2_656 yes
C4C H4C O2C2^b 0.94 2.53 2.986(8) 110.4 . yes
C4C H4C I1S 0.94 3.27 4.078(5) 145.4 1_565 yes

_refine_diff_density_max         1.402
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.079
























####################################################################### 
# 
# 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_SPA853
_database_code_depnum_ccdc_archive 'CCDC 2353727'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'(E)-4-(4-(diphenylamino)styryl)-1-methylpyridin-1-ium perchlorate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H23 N2, Cl O4'
_chemical_formula_sum            'C26 H23 Cl N2 O4'
_chemical_formula_weight         462.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1230 0.1255 '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                   11.327(2)
_cell_length_b                   20.280(4)
_cell_length_c                   10.453(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.77(3)
_cell_angle_gamma                90
_cell_volume                     2259.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    64890
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21162
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.693
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             5403
_reflns_number_gt                3642
_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.0880P)²+0.6189P] 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         5403
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.42924(17) 0.79950(9) 0.82079(19) 0.0357(4) Uani 1 1 d . . . . .
N2 N 0.02697(17) 0.35044(9) 0.30663(19) 0.0350(4) Uani 1 1 d . . . . .
C1 C 0.51798(19) 0.80495(11) 0.9549(2) 0.0337(5) Uani 1 1 d . . . . .
C2 C 0.6064(2) 0.75624(12) 1.0130(2) 0.0397(5) Uani 1 1 d . . . . .
H2 H 0.610775 0.718313 0.963126 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6880(2) 0.76411(14) 1.1452(3) 0.0483(6) Uani 1 1 d . . . . .
H3 H 0.745856 0.730510 1.185223 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6860(2) 0.81999(16) 1.2187(3) 0.0527(7) Uani 1 1 d . . . . .
H4 H 0.741632 0.824661 1.308239 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6010(2) 0.86916(15) 1.1590(3) 0.0519(7) Uani 1 1 d . . . . .
H5 H 0.600475 0.908105 1.207521 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5166(2) 0.86181(12) 1.0284(3) 0.0423(6) Uani 1 1 d . . . . .
H6 H 0.458283 0.895366 0.989478 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4043(2) 0.85944(11) 0.7428(2) 0.0354(5) Uani 1 1 d . . . . .
C8 C 0.2867(2) 0.88834(13) 0.7030(3) 0.0462(6) Uani 1 1 d . . . . .
H8 H 0.221025 0.868242 0.724561 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2663(3) 0.94715(14) 0.6310(3) 0.0536(7) Uani 1 1 d . . . . .
H9 H 0.186341 0.966693 0.603086 0.064 Uiso 1 1 calc R U . . .
C10 C 0.3619(3) 0.97693(14) 0.6003(3) 0.0551(7) Uani 1 1 d . . . . .
H10 H 0.347993 1.017193 0.552982 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4791(3) 0.94769(14) 0.6391(3) 0.0528(7) Uani 1 1 d . . . . .
H11 H 0.544514 0.968066 0.617581 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5005(2) 0.88864(12) 0.7094(3) 0.0435(6) Uani 1 1 d . . . . .
H12 H 0.579796 0.868464 0.734349 0.052 Uiso 1 1 calc R U . . .
C13 C 0.37024(19) 0.74135(11) 0.7603(2) 0.0335(5) Uani 1 1 d . . . . .
C14 C 0.3740(2) 0.68239(11) 0.8331(2) 0.0361(5) Uani 1 1 d . . . . .
H14 H 0.415623 0.681414 0.927646 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3165(2) 0.62595(11) 0.7660(3) 0.0410(5) Uani 1 1 d . . . . .
H15 H 0.321099 0.586941 0.816048 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2516(2) 0.62532(12) 0.6253(3) 0.0418(6) Uani 1 1 d . . . . .
C17 C 0.2436(2) 0.68443(13) 0.5565(3) 0.0427(5) Uani 1 1 d . . . . .
H17 H 0.197329 0.685971 0.463075 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3011(2) 0.74095(12) 0.6206(2) 0.0387(5) Uani 1 1 d . . . . .
H18 H 0.293911 0.779979 0.570019 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1953(2) 0.56820(14) 0.5412(3) 0.0488(6) Uani 1 1 d . . . . .
H19 H 0.149668 0.577336 0.449562 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1999(2) 0.50595(13) 0.5767(3) 0.0491(6) Uani 1 1 d . . . . .
H20 H 0.242518 0.494616 0.667928 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0845(2) 0.34025(13) 0.4404(3) 0.0430(6) Uani 1 1 d . . . . .
H21 H 0.085838 0.297498 0.475534 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1406(2) 0.38989(13) 0.5257(3) 0.0465(6) Uani 1 1 d . . . . .
H22 H 0.180134 0.380810 0.618635 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1412(2) 0.45323(13) 0.4796(3) 0.0453(6) Uani 1 1 d . . . . .
C24 C 0.0824(3) 0.46259(12) 0.3384(3) 0.0519(7) Uani 1 1 d . . . . .
H24 H 0.081531 0.504869 0.301190 0.062 Uiso 1 1 calc R U . . .
C25 C 0.0264(2) 0.41106(13) 0.2542(3) 0.0442(6) Uani 1 1 d . . . . .
H25 H -0.012051 0.418163 0.160328 0.053 Uiso 1 1 calc R U . . .
C26 C -0.0346(2) 0.29516(13) 0.2177(3) 0.0499(6) Uani 1 1 d . . . . .
H26A H -0.025897 0.300780 0.129184 0.075 Uiso 1 1 calc R U . . .
H26B H -0.122916 0.294263 0.207710 0.075 Uiso 1 1 calc R U . . .
H26C H 0.004407 0.254025 0.257677 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.09103(5) 0.38246(3) 0.88912(6) 0.04169(18) Uani 1 1 d . . . . .
O1 O 0.00932(18) 0.37071(9) 0.75182(18) 0.0565(5) Uani 1 1 d . . . . .
O2 O 0.0515(2) 0.44065(11) 0.9415(2) 0.0707(6) Uani 1 1 d . . . . .
O3 O 0.2159(2) 0.39065(12) 0.8893(3) 0.0769(7) Uani 1 1 d . . . . .
O4 O 0.0843(2) 0.32688(11) 0.9705(2) 0.0706(6) Uani 1 1 d . . . . .


_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 C13 1.397(3) . ?
N1 C1 1.427(3) . ?
N1 C7 1.438(3) . ?
N2 C21 1.344(3) . ?
N2 C25 1.345(3) . ?
N2 C26 1.473(3) . ?
C1 C6 1.389(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.384(3) . ?
C7 C12 1.385(3) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9400 . ?
C9 C10 1.370(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C18 1.404(3) . ?
C13 C14 1.411(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.405(4) . ?
C15 H15 0.9400 . ?
C16 C17 1.385(4) . ?
C16 C19 1.464(3) . ?
C17 C18 1.375(3) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.312(4) . ?
C19 H19 0.9400 . ?
C20 C23 1.469(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.353(3) . ?
C21 H21 0.9400 . ?
C22 C23 1.373(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.412(4) . ?
C24 C25 1.375(4) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
Cl1 O3 1.423(2) . ?
Cl1 O4 1.430(2) . ?
Cl1 O2 1.435(2) . ?
Cl1 O1 1.4405(19) . ?

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
C13 N1 C1 125.49(18) . . ?
C13 N1 C7 119.00(18) . . ?
C1 N1 C7 115.46(17) . . ?
C21 N2 C25 119.9(2) . . ?
C21 N2 C26 119.9(2) . . ?
C25 N2 C26 120.2(2) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 N1 118.2(2) . . ?
C2 C1 N1 122.5(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 120.2(2) . . ?
C8 C7 N1 120.9(2) . . ?
C12 C7 N1 118.9(2) . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
N1 C13 C18 119.3(2) . . ?
N1 C13 C14 123.3(2) . . ?
C18 C13 C14 117.4(2) . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.9(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 117.1(2) . . ?
C17 C16 C19 115.8(2) . . ?
C15 C16 C19 127.1(2) . . ?
C18 C17 C16 122.1(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C20 C19 C16 128.6(3) . . ?
C20 C19 H19 115.7 . . ?
C16 C19 H19 115.7 . . ?
C19 C20 C23 122.6(3) . . ?
C19 C20 H20 118.7 . . ?
C23 C20 H20 118.7 . . ?
N2 C21 C22 121.7(2) . . ?
N2 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 115.9(2) . . ?
C22 C23 C20 119.5(3) . . ?
C24 C23 C20 124.6(2) . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N2 C25 C24 119.7(2) . . ?
N2 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 Cl1 O4 110.12(15) . . ?
O3 Cl1 O2 110.01(14) . . ?
O4 Cl1 O2 109.59(15) . . ?
O3 Cl1 O1 108.89(14) . . ?
O4 Cl1 O1 108.48(12) . . ?
O2 Cl1 O1 109.74(13) . . ?

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
C13 N1 C1 C6 -144.5(2) . . . . ?
C7 N1 C1 C6 37.8(3) . . . . ?
C13 N1 C1 C2 36.7(3) . . . . ?
C7 N1 C1 C2 -141.0(2) . . . . ?
C6 C1 C2 C3 2.7(3) . . . . ?
N1 C1 C2 C3 -178.5(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
N1 C1 C6 C5 180.0(2) . . . . ?
C13 N1 C7 C8 67.1(3) . . . . ?
C1 N1 C7 C8 -115.1(2) . . . . ?
C13 N1 C7 C12 -113.8(2) . . . . ?
C1 N1 C7 C12 64.0(3) . . . . ?
C12 C7 C8 C9 -0.8(4) . . . . ?
N1 C7 C8 C9 178.2(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C7 -1.1(4) . . . . ?
C8 C7 C12 C11 1.7(4) . . . . ?
N1 C7 C12 C11 -177.4(2) . . . . ?
C1 N1 C13 C18 -169.5(2) . . . . ?
C7 N1 C13 C18 8.1(3) . . . . ?
C1 N1 C13 C14 11.9(3) . . . . ?
C7 N1 C13 C14 -170.5(2) . . . . ?
N1 C13 C14 C15 -178.0(2) . . . . ?
C18 C13 C14 C15 3.3(3) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C15 C16 C17 -2.2(3) . . . . ?
C14 C15 C16 C19 175.1(2) . . . . ?
C15 C16 C17 C18 3.0(4) . . . . ?
C19 C16 C17 C18 -174.7(2) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
N1 C13 C18 C17 178.7(2) . . . . ?
C14 C13 C18 C17 -2.6(3) . . . . ?
C17 C16 C19 C20 172.7(3) . . . . ?
C15 C16 C19 C20 -4.7(4) . . . . ?
C16 C19 C20 C23 -178.3(2) . . . . ?
C25 N2 C21 C22 1.4(4) . . . . ?
C26 N2 C21 C22 -179.1(2) . . . . ?
N2 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C21 C22 C23 C20 178.1(2) . . . . ?
C19 C20 C23 C22 -174.6(3) . . . . ?
C19 C20 C23 C24 4.8(4) . . . . ?
C22 C23 C24 C25 1.2(4) . . . . ?
C20 C23 C24 C25 -178.2(2) . . . . ?
C21 N2 C25 C24 -1.5(3) . . . . ?
C26 N2 C25 C24 178.9(2) . . . . ?
C23 C24 C25 N2 0.2(4) . . . . ?

_refine_diff_density_max         1.015
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.055























####################################################################### 
# 
# 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_SPA857
_database_code_depnum_ccdc_archive 'CCDC 2353728'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'(E)-4-(4-(diphenylamino)styryl)-1-tetradecylpyridin-1-ium  perchlorate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H100 Cl2 N4 O9'
_chemical_formula_sum            'C78 H100 Cl2 N4 O9'
_chemical_formula_weight         1308.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1230 0.1255 '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                   8.8910(18)
_cell_length_b                   11.629(2)
_cell_length_c                   36.418(7)
_cell_angle_alpha                93.24(3)
_cell_angle_beta                 91.19(3)
_cell_angle_gamma                102.33(3)
_cell_volume                     3670.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    177388
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34604
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.490
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             17488
_reflns_number_gt                9235
_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0033(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17488
_refine_ls_number_parameters     845
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.3580
_refine_ls_wR_factor_gt          0.3220
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.219
_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
N1A N 1.5884(2) 0.2001(2) 0.90266(7) 0.0502(6) Uani 1 1 d . . . . .
N2A N 1.2819(4) 0.8322(2) 0.72759(8) 0.0687(8) Uani 1 1 d . . . . .
C1A C 1.4831(3) 0.1608(2) 0.93112(7) 0.0448(6) Uani 1 1 d . . . . .
C2A C 1.4222(3) 0.2396(3) 0.95287(8) 0.0490(6) Uani 1 1 d . . . . .
H2A H 1.445739 0.320500 0.948779 0.059 Uiso 1 1 calc R U . . .
C3A C 1.3252(3) 0.1975(3) 0.98094(8) 0.0527(7) Uani 1 1 d . . . . .
H3A H 1.282398 0.250542 0.995654 0.063 Uiso 1 1 calc R U . . .
C4A C 1.2914(3) 0.0802(3) 0.98742(9) 0.0569(7) Uani 1 1 d . . . . .
H4A H 1.227807 0.052964 1.006803 0.068 Uiso 1 1 calc R U . . .
C5A C 1.3516(3) 0.0020(3) 0.96518(9) 0.0586(8) Uani 1 1 d . . . . .
H5A H 1.327827 -0.078885 0.969224 0.070 Uiso 1 1 calc R U . . .
C6A C 1.4462(3) 0.0424(3) 0.93712(9) 0.0548(7) Uani 1 1 d . . . . .
H6A H 1.485912 -0.011233 0.921930 0.066 Uiso 1 1 calc R U . . .
C7A C 1.7341(3) 0.1671(2) 0.90455(8) 0.0488(6) Uani 1 1 d . . . . .
C8A C 1.8089(3) 0.1699(3) 0.93825(9) 0.0559(7) Uani 1 1 d . . . . .
H8A H 1.764572 0.194422 0.959722 0.067 Uiso 1 1 calc R U . . .
C9A C 1.9495(3) 0.1365(3) 0.94051(11) 0.0633(9) Uani 1 1 d . . . . .
H9A H 1.999655 0.137953 0.963564 0.076 Uiso 1 1 calc R U . . .
C10A C 2.0150(3) 0.1017(3) 0.90966(12) 0.0667(9) Uani 1 1 d . . . . .
H10A H 2.110505 0.079689 0.911449 0.080 Uiso 1 1 calc R U . . .
C11A C 1.9422(4) 0.0985(3) 0.87577(11) 0.0668(9) Uani 1 1 d . . . . .
H11A H 1.988808 0.075547 0.854435 0.080 Uiso 1 1 calc R U . . .
C12A C 1.7996(3) 0.1293(3) 0.87310(9) 0.0550(7) Uani 1 1 d . . . . .
H12A H 1.747990 0.124514 0.850100 0.066 Uiso 1 1 calc R U . . .
C13A C 1.5535(3) 0.2749(3) 0.87637(8) 0.0494(6) Uani 1 1 d . . . . .
C14A C 1.6702(4) 0.3473(3) 0.85794(9) 0.0590(7) Uani 1 1 d . . . . .
H14A H 1.773601 0.343953 0.862394 0.071 Uiso 1 1 calc R U . . .
C15A C 1.6337(4) 0.4240(3) 0.83313(9) 0.0674(9) Uani 1 1 d . . . . .
H15A H 1.713841 0.471923 0.821054 0.081 Uiso 1 1 calc R U . . .
C16A C 1.4854(5) 0.4324(3) 0.82558(9) 0.0661(9) Uani 1 1 d . . . . .
C17A C 1.3668(4) 0.3560(3) 0.84361(8) 0.0590(8) Uani 1 1 d . . . . .
H17A H 1.263287 0.358343 0.838803 0.071 Uiso 1 1 calc R U . . .
C18A C 1.4017(3) 0.2792(3) 0.86782(8) 0.0536(7) Uani 1 1 d . . . . .
H18A H 1.321412 0.228267 0.878939 0.064 Uiso 1 1 calc R U . . .
C19A C 1.4590(6) 0.5234(3) 0.80106(11) 0.0834(12) Uani 1 1 d . . . . .
H19A H 1.544882 0.560214 0.788195 0.100 Uiso 1 1 calc R U . . .
C20A C 1.3348(5) 0.5585(4) 0.79504(10) 0.0822(11) Uani 1 1 d . . . . .
H20A H 1.246283 0.519914 0.806628 0.099 Uiso 1 1 calc R U . . .
C21A C 1.1686(6) 0.7815(3) 0.74978(10) 0.0815(11) Uani 1 1 d . . . . .
H21A H 1.075911 0.808096 0.750090 0.098 Uiso 1 1 calc R U . . .
C22A C 1.1852(6) 0.6944(4) 0.77132(12) 0.0883(12) Uani 1 1 d . . . . .
H22A H 1.104831 0.660779 0.786350 0.106 Uiso 1 1 calc R U . . .
C23A C 1.3178(6) 0.6556(3) 0.77121(10) 0.0783(11) Uani 1 1 d . . . . .
C24A C 1.4367(6) 0.7083(4) 0.74872(12) 0.0883(13) Uani 1 1 d . . . . .
H24A H 1.530163 0.682743 0.748415 0.106 Uiso 1 1 calc R U . . .
C25A C 1.4149(5) 0.7996(3) 0.72661(11) 0.0779(10) Uani 1 1 d . . . . .
H25A H 1.493291 0.836302 0.711558 0.094 Uiso 1 1 calc R U . . .
C26A C 1.2535(5) 0.9273(3) 0.70468(10) 0.0717(10) Uani 1 1 d . . . . .
H26A H 1.352395 0.978365 0.699359 0.086 Uiso 1 1 calc R U . . .
H26B H 1.193652 0.975518 0.718612 0.086 Uiso 1 1 calc R U . . .
C27A C 1.1677(5) 0.8803(3) 0.66878(10) 0.0771(10) Uani 1 1 d . . . . .
H27A H 1.228108 0.833414 0.654530 0.092 Uiso 1 1 calc R U . . .
H27B H 1.069156 0.828462 0.673974 0.092 Uiso 1 1 calc R U . . .
C28A C 1.1384(5) 0.9781(3) 0.64654(10) 0.0710(9) Uani 1 1 d . . . . .
H28A H 1.092743 1.030864 0.662613 0.085 Uiso 1 1 calc R U . . .
H28B H 1.238284 1.023325 0.639316 0.085 Uiso 1 1 calc R U . . .
C29A C 1.0379(6) 0.9458(4) 0.61275(11) 0.0955(14) Uani 1 1 d . . . . .
H29A H 1.082223 0.891078 0.597126 0.115 Uiso 1 1 calc R U . . .
H29B H 0.937446 0.902158 0.620191 0.115 Uiso 1 1 calc R U . . .
C30A C 1.0105(5) 1.0383(4) 0.59017(10) 0.0786(10) Uani 1 1 d . . . . .
H30A H 1.110832 1.078235 0.581556 0.094 Uiso 1 1 calc R U . . .
H30B H 0.974010 1.095902 0.606425 0.094 Uiso 1 1 calc R U . . .
C31A C 0.9051(6) 1.0125(4) 0.55807(11) 0.0937(13) Uani 1 1 d . . . . .
H31A H 0.943946 0.957170 0.541422 0.112 Uiso 1 1 calc R U . . .
H31B H 0.805977 0.969839 0.566549 0.112 Uiso 1 1 calc R U . . .
C32A C 0.8729(5) 1.1056(4) 0.53590(12) 0.0883(12) Uani 1 1 d . . . . .
H32A H 0.841590 1.164037 0.552835 0.106 Uiso 1 1 calc R U . . .
H32B H 0.970921 1.144404 0.525867 0.106 Uiso 1 1 calc R U . . .
C33A C 0.7598(6) 1.0806(5) 0.50536(13) 0.1044(15) Uani 1 1 d . . . . .
H33A H 0.791419 1.022293 0.488430 0.125 Uiso 1 1 calc R U . . .
H33B H 0.662013 1.041425 0.515416 0.125 Uiso 1 1 calc R U . . .
C34A C 0.7266(6) 1.1718(4) 0.48335(13) 0.1010(15) Uani 1 1 d . . . . .
H34A H 0.824657 1.210449 0.473313 0.121 Uiso 1 1 calc R U . . .
H34B H 0.696305 1.230262 0.500444 0.121 Uiso 1 1 calc R U . . .
C35A C 0.6138(7) 1.1502(5) 0.45284(14) 0.1152(17) Uani 1 1 d . . . . .
H35A H 0.642758 1.089693 0.436278 0.138 Uiso 1 1 calc R U . . .
H35B H 0.515632 1.113078 0.463180 0.138 Uiso 1 1 calc R U . . .
C36A C 0.5801(7) 1.2369(5) 0.42996(17) 0.1231(19) Uani 1 1 d . . . . .
H36A H 0.678017 1.272726 0.419263 0.148 Uiso 1 1 calc R U . . .
H36B H 0.553527 1.298115 0.446613 0.148 Uiso 1 1 calc R U . . .
C37A C 0.4684(6) 1.2173(5) 0.40050(13) 0.1097(16) Uani 1 1 d . . . . .
H37A H 0.496693 1.156724 0.383879 0.132 Uiso 1 1 calc R U . . .
H37B H 0.371621 1.179528 0.411318 0.132 Uiso 1 1 calc R U . . .
C38A C 0.4283(9) 1.3003(7) 0.3772(2) 0.171(3) Uani 1 1 d . . . . .
H38A H 0.397226 1.360345 0.393573 0.205 Uiso 1 1 calc R U . . .
H38B H 0.524630 1.339257 0.366454 0.205 Uiso 1 1 calc R U . . .
C39A C 0.3174(8) 1.2755(8) 0.34792(18) 0.175(3) Uani 1 1 d . . . . .
H39A H 0.295029 1.191637 0.341006 0.262 Uiso 1 1 calc R U . . .
H39B H 0.357215 1.319063 0.326999 0.262 Uiso 1 1 calc R U . . .
H39C H 0.223829 1.298668 0.355629 0.262 Uiso 1 1 calc R U . . .
N1B N 0.4628(2) -0.2976(2) 0.90383(7) 0.0507(6) Uani 1 1 d . . . . .
N2B N 0.3192(4) 0.3502(2) 0.71476(8) 0.0667(7) Uani 1 1 d . . . . .
C1B C 0.3463(3) -0.3768(2) 0.92205(8) 0.0486(6) Uani 1 1 d . . . . .
C2B C 0.2358(3) -0.4605(2) 0.90228(9) 0.0541(7) Uani 1 1 d . . . . .
H2B H 0.230751 -0.462062 0.876443 0.065 Uiso 1 1 calc R U . . .
C3B C 0.1322(3) -0.5424(3) 0.92080(12) 0.0661(9) Uani 1 1 d . . . . .
H3B H 0.057176 -0.599197 0.907338 0.079 Uiso 1 1 calc R U . . .
C4B C 0.1382(4) -0.5411(3) 0.95840(13) 0.0730(10) Uani 1 1 d . . . . .
H4B H 0.069000 -0.597847 0.970623 0.088 Uiso 1 1 calc R U . . .
C5B C 0.2459(4) -0.4566(4) 0.97830(11) 0.0733(10) Uani 1 1 d . . . . .
H5B H 0.249483 -0.454821 1.004145 0.088 Uiso 1 1 calc R U . . .
C6B C 0.3493(3) -0.3737(3) 0.96001(9) 0.0613(8) Uani 1 1 d . . . . .
H6B H 0.421729 -0.315252 0.973603 0.074 Uiso 1 1 calc R U . . .
C7B C 0.6191(3) -0.3006(2) 0.91378(8) 0.0482(6) Uani 1 1 d . . . . .
C8B C 0.7308(3) -0.1989(2) 0.92060(8) 0.0499(6) Uani 1 1 d . . . . .
H8B H 0.706499 -0.124951 0.917906 0.060 Uiso 1 1 calc R U . . .
C9B C 0.8794(3) -0.2058(3) 0.93146(9) 0.0549(7) Uani 1 1 d . . . . .
H9B H 0.955543 -0.136329 0.935820 0.066 Uiso 1 1 calc R U . . .
C10B C 0.9156(3) -0.3136(3) 0.93588(9) 0.0584(8) Uani 1 1 d . . . . .
H10B H 1.015469 -0.317968 0.943720 0.070 Uiso 1 1 calc R U . . .
C11B C 0.8043(4) -0.4148(3) 0.92872(10) 0.0624(8) Uani 1 1 d . . . . .
H11B H 0.828600 -0.488714 0.931474 0.075 Uiso 1 1 calc R U . . .
C12B C 0.6569(3) -0.4086(3) 0.91751(9) 0.0557(7) Uani 1 1 d . . . . .
H12B H 0.581874 -0.478377 0.912390 0.067 Uiso 1 1 calc R U . . .
C13B C 0.4254(3) -0.2236(2) 0.87818(8) 0.0463(6) Uani 1 1 d . . . . .
C14B C 0.5334(3) -0.1739(3) 0.85231(8) 0.0509(7) Uani 1 1 d . . . . .
H14B H 0.628934 -0.196083 0.851142 0.061 Uiso 1 1 calc R U . . .
C15B C 0.5000(3) -0.0939(3) 0.82899(8) 0.0526(7) Uani 1 1 d . . . . .
H15B H 0.574352 -0.060820 0.812410 0.063 Uiso 1 1 calc R U . . .
C16B C 0.3580(3) -0.0598(3) 0.82915(8) 0.0510(7) Uani 1 1 d . . . . .
C17B C 0.2499(3) -0.1143(3) 0.85277(8) 0.0540(7) Uani 1 1 d . . . . .
H17B H 0.151792 -0.096215 0.852447 0.065 Uiso 1 1 calc R U . . .
C18B C 0.2808(3) -0.1948(3) 0.87695(9) 0.0532(7) Uani 1 1 d . . . . .
H18B H 0.203985 -0.230229 0.892604 0.064 Uiso 1 1 calc R U . . .
C19B C 0.3228(4) 0.0294(3) 0.80571(8) 0.0552(7) Uani 1 1 d . . . . .
H19B H 0.221089 0.040432 0.805526 0.066 Uiso 1 1 calc R U . . .
C20B C 0.4211(4) 0.0966(3) 0.78457(9) 0.0598(8) Uani 1 1 d . . . . .
H20B H 0.523111 0.086161 0.784760 0.072 Uiso 1 1 calc R U . . .
C21B C 0.4596(5) 0.3226(4) 0.71553(11) 0.0785(10) Uani 1 1 d . . . . .
H21B H 0.535864 0.360300 0.700105 0.094 Uiso 1 1 calc R U . . .
C22B C 0.4925(4) 0.2422(3) 0.73796(10) 0.0707(9) Uani 1 1 d . . . . .
H22B H 0.591001 0.224718 0.737813 0.085 Uiso 1 1 calc R U . . .
C23B C 0.3839(4) 0.1850(3) 0.76113(8) 0.0572(7) Uani 1 1 d . . . . .
C24B C 0.2400(4) 0.2159(3) 0.76033(9) 0.0637(8) Uani 1 1 d . . . . .
H24B H 0.162380 0.180517 0.775791 0.076 Uiso 1 1 calc R U . . .
C25B C 0.2129(4) 0.2974(3) 0.73707(10) 0.0670(8) Uani 1 1 d . . . . .
H25B H 0.115731 0.317043 0.736752 0.080 Uiso 1 1 calc R U . . .
C26B C 0.2861(5) 0.4401(3) 0.69031(11) 0.0800(11) Uani 1 1 d . . . . .
H26C H 0.383495 0.484321 0.681378 0.096 Uiso 1 1 calc R U . . .
H26D H 0.238303 0.495771 0.704609 0.096 Uiso 1 1 calc R U . . .
C27B C 0.1821(4) 0.3884(3) 0.65795(10) 0.0689(9) Uani 1 1 d . . . . .
H27C H 0.229033 0.332227 0.643627 0.083 Uiso 1 1 calc R U . . .
H27D H 0.083772 0.345298 0.666715 0.083 Uiso 1 1 calc R U . . .
C28B C 0.1531(6) 0.4815(4) 0.63375(12) 0.0883(12) Uani 1 1 d . . . . .
H28C H 0.127462 0.545156 0.649551 0.106 Uiso 1 1 calc R U . . .
H28D H 0.249957 0.514366 0.622086 0.106 Uiso 1 1 calc R U . . .
C29B C 0.0314(5) 0.4478(4) 0.60431(12) 0.0846(11) Uani 1 1 d . . . . .
H29C H -0.065040 0.412322 0.615716 0.101 Uiso 1 1 calc R U . . .
H29D H 0.058870 0.386629 0.587764 0.101 Uiso 1 1 calc R U . . .
C30B C 0.0016(6) 0.5439(4) 0.58162(12) 0.0964(13) Uani 1 1 d . . . . .
H30C H -0.020351 0.606418 0.598504 0.116 Uiso 1 1 calc R U . . .
H30D H 0.097635 0.576871 0.569647 0.116 Uiso 1 1 calc R U . . .
C31B C -0.1227(6) 0.5168(5) 0.55280(14) 0.1009(14) Uani 1 1 d . . . . .
H31D H -0.102625 0.453033 0.536147 0.121 Uiso 1 1 calc R U . . .
H31C H -0.219654 0.486243 0.564746 0.121 Uiso 1 1 calc R U . . .
C32B C -0.1461(6) 0.6130(5) 0.53033(12) 0.0980(14) Uani 1 1 d . . . . .
H32D H -0.049288 0.643009 0.518253 0.118 Uiso 1 1 calc R U . . .
H32C H -0.164849 0.677097 0.547063 0.118 Uiso 1 1 calc R U . . .
C33B C -0.2726(6) 0.5873(5) 0.50129(14) 0.1028(15) Uani 1 1 d . . . . .
H33D H -0.254565 0.522394 0.484782 0.123 Uiso 1 1 calc R U . . .
H33C H -0.369484 0.558324 0.513433 0.123 Uiso 1 1 calc R U . . .
C34B C -0.2950(6) 0.6828(5) 0.47841(13) 0.1060(15) Uani 1 1 d . . . . .
H34C H -0.313022 0.747280 0.495085 0.127 Uiso 1 1 calc R U . . .
H34D H -0.197311 0.712003 0.466625 0.127 Uiso 1 1 calc R U . . .
C35B C -0.4170(6) 0.6612(5) 0.44947(13) 0.1049(15) Uani 1 1 d . . . . .
H35D H -0.398923 0.596784 0.432791 0.126 Uiso 1 1 calc R U . . .
H35C H -0.514666 0.631962 0.461258 0.126 Uiso 1 1 calc R U . . .
C36B C -0.4393(7) 0.7553(5) 0.42692(14) 0.1119(16) Uani 1 1 d . . . . .
H36D H -0.340749 0.783914 0.415413 0.134 Uiso 1 1 calc R U . . .
H36C H -0.455093 0.819664 0.443964 0.134 Uiso 1 1 calc R U . . .
C37B C -0.5574(6) 0.7423(5) 0.39790(13) 0.1059(16) Uani 1 1 d . . . . .
H37C H -0.542891 0.676960 0.381109 0.127 Uiso 1 1 calc R U . . .
H37D H -0.656124 0.715207 0.409500 0.127 Uiso 1 1 calc R U . . .
C38B C -0.5774(8) 0.8325(6) 0.37575(17) 0.144(3) Uani 1 1 d . . . . .
H38C H -0.483494 0.851317 0.361680 0.173 Uiso 1 1 calc R U . . .
H38D H -0.575648 0.901319 0.392702 0.173 Uiso 1 1 calc R U . . .
C39B C -0.7049(8) 0.8297(7) 0.34929(16) 0.145(3) Uani 1 1 d . . . . .
H39F H -0.678540 0.895557 0.333736 0.217 Uiso 1 1 calc R U . . .
H39G H -0.797068 0.835258 0.362452 0.217 Uiso 1 1 calc R U . . .
H39H H -0.723476 0.756305 0.334177 0.217 Uiso 1 1 calc R U . . .
Cl1C Cl 0.85723(16) 0.52159(13) 0.71935(5) 0.1235(6) Uani 1 1 d D . . . .
O1C O 0.9640(5) 0.6036(4) 0.70188(12) 0.1465(16) Uani 1 1 d D . . . .
O2C O 0.7713(8) 0.4547(7) 0.6876(2) 0.267(4) Uani 1 1 d D . . . .
O3C O 0.7632(10) 0.5669(5) 0.7365(2) 0.286(5) Uani 1 1 d D . . . .
O4C O 0.9121(10) 0.4381(6) 0.7335(2) 0.260(4) Uani 1 1 d D . . . .
Cl2C Cl -0.15546(11) 0.02268(11) 0.75091(3) 0.0907(4) Uani 1 1 d D . . . .
O5C O -0.0612(6) 0.0540(7) 0.72386(13) 0.246(4) Uani 1 1 d D . . . .
O6C O -0.1530(7) 0.1096(6) 0.77817(17) 0.228(3) Uani 1 1 d D . . . .
O7C O -0.3001(4) -0.0181(6) 0.74104(17) 0.217(3) Uani 1 1 d D . . . .
O8C O -0.0875(12) -0.0442(8) 0.7709(3) 0.310(5) Uani 1 1 d D . . . .
O1W O -0.0182(5) 0.3587(5) 0.80586(14) 0.1580(18) Uani 1 1 d D . . . .
H1O1 H -0.028(10) 0.2789(14) 0.8010(14) 0.237 Uiso 1 1 d D U . . .
H2O1 H -0.045(7) 0.398(3) 0.7865(9) 0.237 Uiso 1 1 d D 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
N1A C13A 1.402(4) . ?
N1A C7A 1.429(3) . ?
N1A C1A 1.439(4) . ?
N2A C25A 1.317(5) . ?
N2A C21A 1.360(5) . ?
N2A C26A 1.483(4) . ?
C1A C6A 1.377(4) . ?
C1A C2A 1.381(4) . ?
C2A C3A 1.393(4) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.368(4) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.382(5) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.376(4) . ?
C5A H5A 0.9400 . ?
C6A H6A 0.9400 . ?
C7A C8A 1.379(4) . ?
C7A C12A 1.387(4) . ?
C8A C9A 1.388(4) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.357(5) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.377(5) . ?
C10A H10A 0.9400 . ?
C11A C12A 1.392(4) . ?
C11A H11A 0.9400 . ?
C12A H12A 0.9400 . ?
C13A C18A 1.391(4) . ?
C13A C14A 1.398(4) . ?
C14A C15A 1.385(4) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.366(5) . ?
C15A H15A 0.9400 . ?
C16A C17A 1.424(5) . ?
C16A C19A 1.475(5) . ?
C17A C18A 1.366(4) . ?
C17A H17A 0.9400 . ?
C18A H18A 0.9400 . ?
C19A C20A 1.276(6) . ?
C19A H19A 0.9400 . ?
C20A C23A 1.493(5) . ?
C20A H20A 0.9400 . ?
C21A C22A 1.346(5) . ?
C21A H21A 0.9400 . ?
C22A C23A 1.349(6) . ?
C22A H22A 0.9400 . ?
C23A C24A 1.407(6) . ?
C24A C25A 1.412(6) . ?
C24A H24A 0.9400 . ?
C25A H25A 0.9400 . ?
C26A C27A 1.513(5) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C27A C28A 1.496(5) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C28A C29A 1.488(5) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C29A C30A 1.448(5) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C30A C31A 1.459(5) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C31A C32A 1.459(6) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C32A C33A 1.458(6) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C33A C34A 1.440(6) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C34A C35A 1.456(6) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C35A C36A 1.419(6) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C36A C37A 1.422(7) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C37A C38A 1.416(7) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C38A C39A 1.412(9) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C39A H39C 0.9700 . ?
N1B C13B 1.387(4) . ?
N1B C1B 1.432(4) . ?
N1B C7B 1.438(3) . ?
N2B C25B 1.331(4) . ?
N2B C21B 1.354(5) . ?
N2B C26B 1.483(4) . ?
C1B C6B 1.380(4) . ?
C1B C2B 1.384(4) . ?
C2B C3B 1.390(5) . ?
C2B H2B 0.9400 . ?
C3B C4B 1.368(6) . ?
C3B H3B 0.9400 . ?
C4B C5B 1.377(6) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.392(5) . ?
C5B H5B 0.9400 . ?
C6B H6B 0.9400 . ?
C7B C8B 1.379(4) . ?
C7B C12B 1.381(4) . ?
C8B C9B 1.391(4) . ?
C8B H8B 0.9400 . ?
C9B C10B 1.376(4) . ?
C9B H9B 0.9400 . ?
C10B C11B 1.374(5) . ?
C10B H10B 0.9400 . ?
C11B C12B 1.383(4) . ?
C11B H11B 0.9400 . ?
C12B H12B 0.9400 . ?
C13B C18B 1.396(4) . ?
C13B C14B 1.416(4) . ?
C14B C15B 1.368(4) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.401(4) . ?
C15B H15B 0.9400 . ?
C16B C17B 1.379(4) . ?
C16B C19B 1.460(4) . ?
C17B C18B 1.386(4) . ?
C17B H17B 0.9400 . ?
C18B H18B 0.9400 . ?
C19B C20B 1.331(5) . ?
C19B H19B 0.9400 . ?
C20B C23B 1.459(5) . ?
C20B H20B 0.9400 . ?
C21B C22B 1.350(5) . ?
C21B H21B 0.9400 . ?
C22B C23B 1.382(5) . ?
C22B H22B 0.9400 . ?
C23B C24B 1.402(5) . ?
C24B C25B 1.361(5) . ?
C24B H24B 0.9400 . ?
C25B H25B 0.9400 . ?
C26B C27B 1.497(5) . ?
C26B H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C27B C28B 1.494(5) . ?
C27B H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C28B C29B 1.483(6) . ?
C28B H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C29B C30B 1.491(6) . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C30B C31B 1.479(6) . ?
C30B H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C31B C32B 1.470(6) . ?
C31B H31D 0.9800 . ?
C31B H31C 0.9800 . ?
C32B C33B 1.498(6) . ?
C32B H32D 0.9800 . ?
C32B H32C 0.9800 . ?
C33B C34B 1.470(7) . ?
C33B H33D 0.9800 . ?
C33B H33C 0.9800 . ?
C34B C35B 1.469(6) . ?
C34B H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C35B C36B 1.449(7) . ?
C35B H35D 0.9800 . ?
C35B H35C 0.9800 . ?
C36B C37B 1.453(6) . ?
C36B H36D 0.9800 . ?
C36B H36C 0.9800 . ?
C37B C38B 1.397(7) . ?
C37B H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C38B C39B 1.466(7) . ?
C38B H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C39B H39F 0.9700 . ?
C39B H39G 0.9700 . ?
C39B H39H 0.9700 . ?
Cl1C O3C 1.240(5) . ?
Cl1C O4C 1.301(5) . ?
Cl1C O1C 1.386(4) . ?
Cl1C O2C 1.460(6) . ?
Cl2C O7C 1.307(4) . ?
Cl2C O8C 1.322(6) . ?
Cl2C O5C 1.323(4) . ?
Cl2C O6C 1.373(5) . ?
O1W H1O1 0.9201(15) . ?
O1W H2O1 0.9201(11) . ?

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
C13A N1A C7A 122.1(2) . . ?
C13A N1A C1A 121.1(2) . . ?
C7A N1A C1A 116.5(2) . . ?
C25A N2A C21A 121.4(3) . . ?
C25A N2A C26A 120.2(4) . . ?
C21A N2A C26A 118.4(3) . . ?
C6A C1A C2A 119.9(3) . . ?
C6A C1A N1A 118.8(3) . . ?
C2A C1A N1A 121.3(3) . . ?
C1A C2A C3A 119.1(3) . . ?
C1A C2A H2A 120.5 . . ?
C3A C2A H2A 120.5 . . ?
C4A C3A C2A 121.0(3) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C3A C4A C5A 119.4(3) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
C6A C5A C4A 120.1(3) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C5A C6A C1A 120.5(3) . . ?
C5A C6A H6A 119.7 . . ?
C1A C6A H6A 119.7 . . ?
C8A C7A C12A 119.5(3) . . ?
C8A C7A N1A 119.5(3) . . ?
C12A C7A N1A 121.0(3) . . ?
C7A C8A C9A 120.1(3) . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C10A C9A C8A 120.4(3) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C9A C10A C11A 120.3(3) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A C12A 120.0(3) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C7A C12A C11A 119.7(3) . . ?
C7A C12A H12A 120.2 . . ?
C11A C12A H12A 120.2 . . ?
C18A C13A C14A 117.9(3) . . ?
C18A C13A N1A 121.0(3) . . ?
C14A C13A N1A 121.1(3) . . ?
C15A C14A C13A 120.2(3) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C16A C15A C14A 122.4(3) . . ?
C16A C15A H15A 118.8 . . ?
C14A C15A H15A 118.8 . . ?
C15A C16A C17A 117.2(3) . . ?
C15A C16A C19A 118.4(4) . . ?
C17A C16A C19A 124.4(3) . . ?
C18A C17A C16A 120.8(3) . . ?
C18A C17A H17A 119.6 . . ?
C16A C17A H17A 119.6 . . ?
C17A C18A C13A 121.4(3) . . ?
C17A C18A H18A 119.3 . . ?
C13A C18A H18A 119.3 . . ?
C20A C19A C16A 128.4(5) . . ?
C20A C19A H19A 115.8 . . ?
C16A C19A H19A 115.8 . . ?
C19A C20A C23A 125.7(5) . . ?
C19A C20A H20A 117.1 . . ?
C23A C20A H20A 117.1 . . ?
C22A C21A N2A 122.0(4) . . ?
C22A C21A H21A 119.0 . . ?
N2A C21A H21A 119.0 . . ?
C21A C22A C23A 119.6(5) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A H22A 120.2 . . ?
C22A C23A C24A 119.0(4) . . ?
C22A C23A C20A 119.2(4) . . ?
C24A C23A C20A 121.7(4) . . ?
C23A C24A C25A 119.6(4) . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A H24A 120.2 . . ?
N2A C25A C24A 118.3(4) . . ?
N2A C25A H25A 120.8 . . ?
C24A C25A H25A 120.8 . . ?
N2A C26A C27A 112.7(3) . . ?
N2A C26A H26A 109.1 . . ?
C27A C26A H26A 109.1 . . ?
N2A C26A H26B 109.1 . . ?
C27A C26A H26B 109.1 . . ?
H26A C26A H26B 107.8 . . ?
C28A C27A C26A 111.5(3) . . ?
C28A C27A H27A 109.3 . . ?
C26A C27A H27A 109.3 . . ?
C28A C27A H27B 109.3 . . ?
C26A C27A H27B 109.3 . . ?
H27A C27A H27B 108.0 . . ?
C29A C28A C27A 117.9(3) . . ?
C29A C28A H28A 107.8 . . ?
C27A C28A H28A 107.8 . . ?
C29A C28A H28B 107.8 . . ?
C27A C28A H28B 107.8 . . ?
H28A C28A H28B 107.2 . . ?
C30A C29A C28A 119.1(4) . . ?
C30A C29A H29A 107.5 . . ?
C28A C29A H29A 107.5 . . ?
C30A C29A H29B 107.5 . . ?
C28A C29A H29B 107.5 . . ?
H29A C29A H29B 107.0 . . ?
C29A C30A C31A 121.4(4) . . ?
C29A C30A H30A 107.0 . . ?
C31A C30A H30A 107.0 . . ?
C29A C30A H30B 107.0 . . ?
C31A C30A H30B 107.0 . . ?
H30A C30A H30B 106.7 . . ?
C32A C31A C30A 121.8(4) . . ?
C32A C31A H31A 106.9 . . ?
C30A C31A H31A 106.9 . . ?
C32A C31A H31B 106.9 . . ?
C30A C31A H31B 106.9 . . ?
H31A C31A H31B 106.7 . . ?
C33A C32A C31A 121.7(4) . . ?
C33A C32A H32A 106.9 . . ?
C31A C32A H32A 106.9 . . ?
C33A C32A H32B 106.9 . . ?
C31A C32A H32B 106.9 . . ?
H32A C32A H32B 106.7 . . ?
C34A C33A C32A 122.2(5) . . ?
C34A C33A H33A 106.8 . . ?
C32A C33A H33A 106.8 . . ?
C34A C33A H33B 106.8 . . ?
C32A C33A H33B 106.8 . . ?
H33A C33A H33B 106.6 . . ?
C33A C34A C35A 123.7(5) . . ?
C33A C34A H34A 106.4 . . ?
C35A C34A H34A 106.4 . . ?
C33A C34A H34B 106.4 . . ?
C35A C34A H34B 106.4 . . ?
H34A C34A H34B 106.5 . . ?
C36A C35A C34A 125.5(5) . . ?
C36A C35A H35A 105.9 . . ?
C34A C35A H35A 105.9 . . ?
C36A C35A H35B 105.9 . . ?
C34A C35A H35B 105.9 . . ?
H35A C35A H35B 106.3 . . ?
C35A C36A C37A 126.1(5) . . ?
C35A C36A H36A 105.8 . . ?
C37A C36A H36A 105.8 . . ?
C35A C36A H36B 105.8 . . ?
C37A C36A H36B 105.8 . . ?
H36A C36A H36B 106.2 . . ?
C38A C37A C36A 128.5(6) . . ?
C38A C37A H37A 105.2 . . ?
C36A C37A H37A 105.2 . . ?
C38A C37A H37B 105.2 . . ?
C36A C37A H37B 105.2 . . ?
H37A C37A H37B 105.9 . . ?
C39A C38A C37A 126.1(7) . . ?
C39A C38A H38A 105.8 . . ?
C37A C38A H38A 105.8 . . ?
C39A C38A H38B 105.8 . . ?
C37A C38A H38B 105.8 . . ?
H38A C38A H38B 106.2 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C13B N1B C1B 121.5(2) . . ?
C13B N1B C7B 122.8(2) . . ?
C1B N1B C7B 115.7(2) . . ?
C25B N2B C21B 118.7(3) . . ?
C25B N2B C26B 120.7(3) . . ?
C21B N2B C26B 120.6(3) . . ?
C6B C1B C2B 119.4(3) . . ?
C6B C1B N1B 119.4(3) . . ?
C2B C1B N1B 121.2(3) . . ?
C1B C2B C3B 119.7(3) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B H2B 120.1 . . ?
C4B C3B C2B 120.8(3) . . ?
C4B C3B H3B 119.6 . . ?
C2B C3B H3B 119.6 . . ?
C3B C4B C5B 119.9(3) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C4B C5B C6B 119.8(4) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B H5B 120.1 . . ?
C1B C6B C5B 120.5(3) . . ?
C1B C6B H6B 119.8 . . ?
C5B C6B H6B 119.8 . . ?
C8B C7B C12B 119.4(3) . . ?
C8B C7B N1B 121.8(2) . . ?
C12B C7B N1B 118.8(3) . . ?
C7B C8B C9B 120.0(3) . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C10B C9B C8B 120.4(3) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
C11B C10B C9B 119.4(3) . . ?
C11B C10B H10B 120.3 . . ?
C9B C10B H10B 120.3 . . ?
C10B C11B C12B 120.4(3) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B H11B 119.8 . . ?
C7B C12B C11B 120.4(3) . . ?
C7B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
N1B C13B C18B 121.5(3) . . ?
N1B C13B C14B 121.0(2) . . ?
C18B C13B C14B 117.5(3) . . ?
C15B C14B C13B 120.6(3) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C14B C15B C16B 121.8(3) . . ?
C14B C15B H15B 119.1 . . ?
C16B C15B H15B 119.1 . . ?
C17B C16B C15B 117.1(3) . . ?
C17B C16B C19B 120.2(3) . . ?
C15B C16B C19B 122.7(3) . . ?
C16B C17B C18B 122.3(3) . . ?
C16B C17B H17B 118.8 . . ?
C18B C17B H17B 118.8 . . ?
C17B C18B C13B 120.3(3) . . ?
C17B C18B H18B 119.8 . . ?
C13B C18B H18B 119.8 . . ?
C20B C19B C16B 126.1(3) . . ?
C20B C19B H19B 116.9 . . ?
C16B C19B H19B 116.9 . . ?
C19B C20B C23B 125.5(3) . . ?
C19B C20B H20B 117.3 . . ?
C23B C20B H20B 117.3 . . ?
C22B C21B N2B 121.4(4) . . ?
C22B C21B H21B 119.3 . . ?
N2B C21B H21B 119.3 . . ?
C21B C22B C23B 121.1(4) . . ?
C21B C22B H22B 119.4 . . ?
C23B C22B H22B 119.4 . . ?
C22B C23B C24B 116.6(3) . . ?
C22B C23B C20B 120.1(3) . . ?
C24B C23B C20B 123.3(3) . . ?
C25B C24B C23B 119.8(3) . . ?
C25B C24B H24B 120.1 . . ?
C23B C24B H24B 120.1 . . ?
N2B C25B C24B 122.3(3) . . ?
N2B C25B H25B 118.8 . . ?
C24B C25B H25B 118.8 . . ?
N2B C26B C27B 113.3(3) . . ?
N2B C26B H26C 108.9 . . ?
C27B C26B H26C 108.9 . . ?
N2B C26B H26D 108.9 . . ?
C27B C26B H26D 108.9 . . ?
H26C C26B H26D 107.7 . . ?
C28B C27B C26B 111.7(3) . . ?
C28B C27B H27C 109.3 . . ?
C26B C27B H27C 109.3 . . ?
C28B C27B H27D 109.3 . . ?
C26B C27B H27D 109.3 . . ?
H27C C27B H27D 107.9 . . ?
C29B C28B C27B 118.2(4) . . ?
C29B C28B H28C 107.8 . . ?
C27B C28B H28C 107.7 . . ?
C29B C28B H28D 107.8 . . ?
C27B C28B H28D 107.7 . . ?
H28C C28B H28D 107.1 . . ?
C28B C29B C30B 116.7(4) . . ?
C28B C29B H29C 108.1 . . ?
C30B C29B H29C 108.1 . . ?
C28B C29B H29D 108.1 . . ?
C30B C29B H29D 108.1 . . ?
H29C C29B H29D 107.3 . . ?
C31B C30B C29B 119.3(4) . . ?
C31B C30B H30C 107.5 . . ?
C29B C30B H30C 107.5 . . ?
C31B C30B H30D 107.5 . . ?
C29B C30B H30D 107.5 . . ?
H30C C30B H30D 107.0 . . ?
C32B C31B C30B 117.8(4) . . ?
C32B C31B H31D 107.8 . . ?
C30B C31B H31D 107.8 . . ?
C32B C31B H31C 107.8 . . ?
C30B C31B H31C 107.8 . . ?
H31D C31B H31C 107.2 . . ?
C31B C32B C33B 118.4(5) . . ?
C31B C32B H32D 107.7 . . ?
C33B C32B H32D 107.7 . . ?
C31B C32B H32C 107.7 . . ?
C33B C32B H32C 107.7 . . ?
H32D C32B H32C 107.1 . . ?
C34B C33B C32B 118.6(5) . . ?
C34B C33B H33D 107.7 . . ?
C32B C33B H33D 107.7 . . ?
C34B C33B H33C 107.7 . . ?
C32B C33B H33C 107.7 . . ?
H33D C33B H33C 107.1 . . ?
C35B C34B C33B 120.5(5) . . ?
C35B C34B H34C 107.2 . . ?
C33B C34B H34C 107.2 . . ?
C35B C34B H34D 107.2 . . ?
C33B C34B H34D 107.2 . . ?
H34C C34B H34D 106.8 . . ?
C36B C35B C34B 120.5(5) . . ?
C36B C35B H35D 107.2 . . ?
C34B C35B H35D 107.2 . . ?
C36B C35B H35C 107.2 . . ?
C34B C35B H35C 107.2 . . ?
H35D C35B H35C 106.8 . . ?
C35B C36B C37B 124.3(5) . . ?
C35B C36B H36D 106.3 . . ?
C37B C36B H36D 106.3 . . ?
C35B C36B H36C 106.3 . . ?
C37B C36B H36C 106.3 . . ?
H36D C36B H36C 106.4 . . ?
C38B C37B C36B 124.3(5) . . ?
C38B C37B H37C 106.2 . . ?
C36B C37B H37C 106.2 . . ?
C38B C37B H37D 106.2 . . ?
C36B C37B H37D 106.2 . . ?
H37C C37B H37D 106.4 . . ?
C37B C38B C39B 126.9(6) . . ?
C37B C38B H38C 105.6 . . ?
C39B C38B H38C 105.6 . . ?
C37B C38B H38D 105.6 . . ?
C39B C38B H38D 105.6 . . ?
H38C C38B H38D 106.1 . . ?
C38B C39B H39F 109.5 . . ?
C38B C39B H39G 109.5 . . ?
H39F C39B H39G 109.5 . . ?
C38B C39B H39H 109.5 . . ?
H39F C39B H39H 109.5 . . ?
H39G C39B H39H 109.5 . . ?
O3C Cl1C O4C 120.0(4) . . ?
O3C Cl1C O1C 112.7(4) . . ?
O4C Cl1C O1C 114.9(4) . . ?
O3C Cl1C O2C 105.8(6) . . ?
O4C Cl1C O2C 99.4(6) . . ?
O1C Cl1C O2C 100.6(3) . . ?
O7C Cl2C O8C 117.4(6) . . ?
O7C Cl2C O5C 115.7(4) . . ?
O8C Cl2C O5C 105.3(5) . . ?
O7C Cl2C O6C 106.5(4) . . ?
O8C Cl2C O6C 95.9(6) . . ?
O5C Cl2C O6C 114.5(4) . . ?
H1O1 O1W H2O1 114.9(12) . . ?

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
C13A N1A C1A C6A 130.7(3) . . . . ?
C7A N1A C1A C6A -54.3(3) . . . . ?
C13A N1A C1A C2A -50.9(4) . . . . ?
C7A N1A C1A C2A 124.1(3) . . . . ?
C6A C1A C2A C3A 0.8(4) . . . . ?
N1A C1A C2A C3A -177.6(2) . . . . ?
C1A C2A C3A C4A 0.7(4) . . . . ?
C2A C3A C4A C5A -1.5(4) . . . . ?
C3A C4A C5A C6A 0.8(4) . . . . ?
C4A C5A C6A C1A 0.7(4) . . . . ?
C2A C1A C6A C5A -1.5(4) . . . . ?
N1A C1A C6A C5A 177.0(2) . . . . ?
C13A N1A C7A C8A 134.9(3) . . . . ?
C1A N1A C7A C8A -40.0(4) . . . . ?
C13A N1A C7A C12A -46.8(4) . . . . ?
C1A N1A C7A C12A 138.2(3) . . . . ?
C12A C7A C8A C9A 0.8(5) . . . . ?
N1A C7A C8A C9A 179.1(3) . . . . ?
C7A C8A C9A C10A 0.5(5) . . . . ?
C8A C9A C10A C11A -0.4(5) . . . . ?
C9A C10A C11A C12A -1.0(5) . . . . ?
C8A C7A C12A C11A -2.2(5) . . . . ?
N1A C7A C12A C11A 179.6(3) . . . . ?
C10A C11A C12A C7A 2.3(5) . . . . ?
C7A N1A C13A C18A 161.2(3) . . . . ?
C1A N1A C13A C18A -24.1(4) . . . . ?
C7A N1A C13A C14A -18.8(4) . . . . ?
C1A N1A C13A C14A 155.9(3) . . . . ?
C18A C13A C14A C15A 2.6(4) . . . . ?
N1A C13A C14A C15A -177.4(3) . . . . ?
C13A C14A C15A C16A -0.1(5) . . . . ?
C14A C15A C16A C17A -1.7(5) . . . . ?
C14A C15A C16A C19A 175.1(3) . . . . ?
C15A C16A C17A C18A 1.0(4) . . . . ?
C19A C16A C17A C18A -175.6(3) . . . . ?
C16A C17A C18A C13A 1.5(4) . . . . ?
C14A C13A C18A C17A -3.3(4) . . . . ?
N1A C13A C18A C17A 176.7(3) . . . . ?
C15A C16A C19A C20A -168.0(4) . . . . ?
C17A C16A C19A C20A 8.6(6) . . . . ?
C16A C19A C20A C23A 176.7(3) . . . . ?
C25A N2A C21A C22A -1.2(5) . . . . ?
C26A N2A C21A C22A 179.8(3) . . . . ?
N2A C21A C22A C23A 0.2(6) . . . . ?
C21A C22A C23A C24A 0.6(6) . . . . ?
C21A C22A C23A C20A -179.7(3) . . . . ?
C19A C20A C23A C22A -170.9(4) . . . . ?
C19A C20A C23A C24A 8.8(6) . . . . ?
C22A C23A C24A C25A -0.4(5) . . . . ?
C20A C23A C24A C25A 179.9(3) . . . . ?
C21A N2A C25A C24A 1.3(5) . . . . ?
C26A N2A C25A C24A -179.7(3) . . . . ?
C23A C24A C25A N2A -0.5(5) . . . . ?
C25A N2A C26A C27A 96.6(4) . . . . ?
C21A N2A C26A C27A -84.4(4) . . . . ?
N2A C26A C27A C28A 179.1(4) . . . . ?
C26A C27A C28A C29A -172.3(4) . . . . ?
C27A C28A C29A C30A -178.5(4) . . . . ?
C28A C29A C30A C31A -176.0(4) . . . . ?
C29A C30A C31A C32A 177.9(5) . . . . ?
C30A C31A C32A C33A -175.8(5) . . . . ?
C31A C32A C33A C34A 179.8(5) . . . . ?
C32A C33A C34A C35A -179.6(6) . . . . ?
C33A C34A C35A C36A -178.5(6) . . . . ?
C34A C35A C36A C37A -178.8(6) . . . . ?
C35A C36A C37A C38A 178.9(7) . . . . ?
C36A C37A C38A C39A 179.0(8) . . . . ?
C13B N1B C1B C6B -126.0(3) . . . . ?
C7B N1B C1B C6B 54.3(3) . . . . ?
C13B N1B C1B C2B 57.5(4) . . . . ?
C7B N1B C1B C2B -122.2(3) . . . . ?
C6B C1B C2B C3B -1.8(4) . . . . ?
N1B C1B C2B C3B 174.7(2) . . . . ?
C1B C2B C3B C4B 0.0(4) . . . . ?
C2B C3B C4B C5B 1.3(5) . . . . ?
C3B C4B C5B C6B -0.8(5) . . . . ?
C2B C1B C6B C5B 2.3(4) . . . . ?
N1B C1B C6B C5B -174.2(3) . . . . ?
C4B C5B C6B C1B -1.0(5) . . . . ?
C13B N1B C7B C8B 44.5(4) . . . . ?
C1B N1B C7B C8B -135.8(3) . . . . ?
C13B N1B C7B C12B -137.3(3) . . . . ?
C1B N1B C7B C12B 42.5(4) . . . . ?
C12B C7B C8B C9B -0.6(4) . . . . ?
N1B C7B C8B C9B 177.6(3) . . . . ?
C7B C8B C9B C10B -0.7(5) . . . . ?
C8B C9B C10B C11B 1.3(5) . . . . ?
C9B C10B C11B C12B -0.6(5) . . . . ?
C8B C7B C12B C11B 1.4(5) . . . . ?
N1B C7B C12B C11B -176.9(3) . . . . ?
C10B C11B C12B C7B -0.8(5) . . . . ?
C1B N1B C13B C18B 20.2(4) . . . . ?
C7B N1B C13B C18B -160.0(3) . . . . ?
C1B N1B C13B C14B -160.0(3) . . . . ?
C7B N1B C13B C14B 19.7(4) . . . . ?
N1B C13B C14B C15B -174.9(3) . . . . ?
C18B C13B C14B C15B 4.8(4) . . . . ?
C13B C14B C15B C16B -1.3(4) . . . . ?
C14B C15B C16B C17B -2.8(4) . . . . ?
C14B C15B C16B C19B 177.1(3) . . . . ?
C15B C16B C17B C18B 3.4(4) . . . . ?
C19B C16B C17B C18B -176.5(3) . . . . ?
C16B C17B C18B C13B 0.1(5) . . . . ?
N1B C13B C18B C17B 175.5(3) . . . . ?
C14B C13B C18B C17B -4.2(4) . . . . ?
C17B C16B C19B C20B 172.9(3) . . . . ?
C15B C16B C19B C20B -7.0(5) . . . . ?
C16B C19B C20B C23B 179.7(3) . . . . ?
C25B N2B C21B C22B 0.9(5) . . . . ?
C26B N2B C21B C22B 179.1(3) . . . . ?
N2B C21B C22B C23B -0.2(6) . . . . ?
C21B C22B C23B C24B -0.7(5) . . . . ?
C21B C22B C23B C20B 178.7(3) . . . . ?
C19B C20B C23B C22B -174.4(3) . . . . ?
C19B C20B C23B C24B 5.0(5) . . . . ?
C22B C23B C24B C25B 0.9(5) . . . . ?
C20B C23B C24B C25B -178.5(3) . . . . ?
C21B N2B C25B C24B -0.6(5) . . . . ?
C26B N2B C25B C24B -178.9(3) . . . . ?
C23B C24B C25B N2B -0.2(5) . . . . ?
C25B N2B C26B C27B -74.4(5) . . . . ?
C21B N2B C26B C27B 107.4(4) . . . . ?
N2B C26B C27B C28B -179.3(4) . . . . ?
C26B C27B C28B C29B -169.4(4) . . . . ?
C27B C28B C29B C30B 177.8(4) . . . . ?
C28B C29B C30B C31B -177.5(5) . . . . ?
C29B C30B C31B C32B -178.4(4) . . . . ?
C30B C31B C32B C33B -179.4(5) . . . . ?
C31B C32B C33B C34B -179.2(5) . . . . ?
C32B C33B C34B C35B 179.6(5) . . . . ?
C33B C34B C35B C36B 180.0(5) . . . . ?
C34B C35B C36B C37B -179.6(5) . . . . ?
C35B C36B C37B C38B -178.9(6) . . . . ?
C36B C37B C38B C39B -171.8(7) . . . . ?

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
C21A H21A O8C 0.94 2.57 3.428(9) 152.1 1_665 yes
C25A H25A O7C 0.94 2.40 2.953(6) 117.0 1_765 yes
C26A H26B O5C 0.98 2.62 3.494(8) 148.0 1_665 yes
C21B H21B O2C 0.94 2.22 3.090(7) 154.4 . yes
C25B H25B O4C 0.94 2.52 3.425(7) 160.4 1_455 yes
O1W H1O1 O6C 0.9201(15) 2.15(4) 2.997(8) 152(6) . yes
O1W H2O1 O4C 0.9201(11) 2.057(19) 2.939(9) 160(4) 1_455 yes

_refine_diff_density_max         1.085
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.071























