# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 2127677'
loop_
_audit_author_name
_audit_author_address
'Xiao Xu'
;Renmin University of China
China
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_a                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.940 Why?  
RESPONSE: Due to the unproper data collection strategy.
;
_vrf_PLAT911_a                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.575        109 Report
RESPONSE: Due to the unproper data collection strategy.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 N2 O'
_chemical_formula_weight         400.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.0045(10)
_cell_length_b                   16.990(3)
_cell_length_c                   22.671(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1927.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.97(13)
_cell_measurement_reflns_used    2543
_cell_measurement_theta_min      3.251
_cell_measurement_theta_max      62.468

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.52425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.97(13)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            4504
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.251
_diffrn_reflns_theta_max         62.468
_diffrn_reflns_theta_full        62.468
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 0.826
_reflns_number_total             2543
_reflns_number_gt                2231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.478
_reflns_Friedel_fraction_max     0.658
_reflns_Friedel_fraction_full    0.659

_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0325P)²+0.8500P] 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_abs_structure_details 
;
 Flack x determined using 620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2543
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
O1 O -0.9703(6) 0.36155(18) 0.08870(14) 0.0500(8) Uani 1 1 d . . . . .
H1A H -1.031518 0.405243 0.081358 0.075 Uiso 1 1 calc R U . . .
C1 C -0.6235(7) 0.4991(2) 0.19881(15) 0.0274(8) Uani 1 1 d . . . . .
C2 C -0.4451(7) 0.4355(2) 0.19248(17) 0.0316(9) Uani 1 1 d . . . . .
H2A H -0.452030 0.404595 0.158660 0.038 Uiso 1 1 calc R U . . .
C3 C -0.2626(8) 0.4187(2) 0.23533(16) 0.0356(9) Uani 1 1 d . . . . .
H3A H -0.146525 0.376436 0.230576 0.043 Uiso 1 1 calc R U . . .
C4 C -0.2493(8) 0.4645(2) 0.28614(17) 0.0350(10) Uani 1 1 d . . . . .
H4A H -0.124529 0.452549 0.315203 0.042 Uiso 1 1 calc R U . . .
C5 C -0.4184(8) 0.5270(2) 0.29363(16) 0.0329(9) Uani 1 1 d . . . . .
H5A H -0.407457 0.556862 0.327905 0.039 Uiso 1 1 calc R U . . .
C6 C -0.6086(7) 0.5467(2) 0.25037(16) 0.0290(9) Uani 1 1 d . . . . .
C7 C -0.7889(8) 0.6127(2) 0.25448(15) 0.0282(9) Uani 1 1 d . . . . .
C8 C -0.7900(8) 0.6643(2) 0.30279(17) 0.0335(9) Uani 1 1 d . . . . .
H8A H -0.668871 0.656943 0.333415 0.040 Uiso 1 1 calc R U . . .
C9 C -0.9692(8) 0.7257(2) 0.30512(17) 0.0349(10) Uani 1 1 d . . . . .
H9A H -0.970555 0.759083 0.337612 0.042 Uiso 1 1 calc R U . . .
C10 C -1.1476(8) 0.7379(2) 0.25925(17) 0.0356(10) Uani 1 1 d . . . . .
H10A H -1.269351 0.779094 0.262037 0.043 Uiso 1 1 calc R U . . .
C11 C -1.1506(8) 0.6904(2) 0.20910(16) 0.0287(9) Uani 1 1 d . . . . .
C12 C -1.3337(7) 0.7037(2) 0.15953(16) 0.0302(9) Uani 1 1 d . . . . .
C13 C -1.5075(8) 0.7676(2) 0.15813(18) 0.0354(10) Uani 1 1 d . . . . .
H13A H -1.503646 0.804184 0.188653 0.043 Uiso 1 1 calc R U . . .
C14 C -1.6867(8) 0.7778(3) 0.11202(18) 0.0393(10) Uani 1 1 d . . . . .
H14A H -1.801494 0.820836 0.112183 0.047 Uiso 1 1 calc R U . . .
C15 C -1.6963(8) 0.7253(2) 0.06629(18) 0.0361(10) Uani 1 1 d . . . . .
H15A H -1.818690 0.732688 0.035928 0.043 Uiso 1 1 calc R U . . .
C16 C -1.5231(8) 0.6602(2) 0.06481(17) 0.0342(10) Uani 1 1 d . . . . .
C17 C -1.5242(8) 0.6021(3) 0.01805(17) 0.0343(9) Uani 1 1 d . . . . .
C18 C -1.6978(9) 0.6045(3) -0.03041(17) 0.0400(10) Uani 1 1 d . . . . .
H18A H -1.818781 0.645830 -0.033797 0.048 Uiso 1 1 calc R U . . .
C19 C -1.6928(9) 0.5473(3) -0.07282(18) 0.0427(11) Uani 1 1 d . . . . .
H19A H -1.810629 0.549914 -0.104477 0.051 Uiso 1 1 calc R U . . .
C20 C -1.5110(9) 0.4845(3) -0.06890(17) 0.0440(11) Uani 1 1 d . . . . .
H20A H -1.509026 0.445630 -0.097762 0.053 Uiso 1 1 calc R U . . .
C21 C -1.3366(9) 0.4808(3) -0.02248(16) 0.0384(10) Uani 1 1 d . . . . .
H21A H -1.214604 0.439621 -0.020165 0.046 Uiso 1 1 calc R U . . .
C22 C -1.3409(8) 0.5390(2) 0.02188(16) 0.0334(9) Uani 1 1 d . . . . .
C23 C -1.3401(7) 0.6500(2) 0.11154(16) 0.0285(9) Uani 1 1 d . . . . .
C24 C -1.1615(8) 0.5835(2) 0.11009(15) 0.0289(9) Uani 1 1 d . . . . .
C25 C -0.9661(8) 0.5725(2) 0.15828(15) 0.0270(8) Uani 1 1 d . . . . .
C26 C -0.9679(8) 0.6262(2) 0.20747(15) 0.0273(9) Uani 1 1 d . . . . .
C27 C -0.7448(10) 0.3480(3) 0.05343(18) 0.0500(12) Uani 1 1 d . . . . .
H27A H -0.611684 0.388299 0.060910 0.060 Uiso 1 1 calc R U . . .
H27B H -0.794328 0.350596 0.012114 0.060 Uiso 1 1 calc R U . . .
C28 C -0.6309(13) 0.2689(3) 0.0670(2) 0.0717(18) Uani 1 1 d . . . . .
H28A H -0.476597 0.259823 0.042790 0.108 Uiso 1 1 calc R U . . .
H28B H -0.580357 0.266738 0.107829 0.108 Uiso 1 1 calc R U . . .
H28C H -0.762556 0.229127 0.059152 0.108 Uiso 1 1 calc R U . . .
N1 N -0.8016(6) 0.51273(19) 0.15372(13) 0.0288(7) Uani 1 1 d . . . . .
N2 N -1.1632(7) 0.5305(2) 0.06776(13) 0.0313(8) 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
O1 C27 1.402(6) . ?
O1 H1A 0.8200 . ?
C1 N1 1.376(5) . ?
C1 C2 1.409(5) . ?
C1 C6 1.423(5) . ?
C2 C3 1.364(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.392(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.408(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.441(5) . ?
C7 C8 1.403(5) . ?
C7 C26 1.411(5) . ?
C8 C9 1.377(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.394(5) . ?
C10 H10A 0.9300 . ?
C11 C26 1.424(5) . ?
C11 C12 1.468(5) . ?
C12 C13 1.391(6) . ?
C12 C23 1.421(5) . ?
C13 C14 1.388(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.369(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.406(6) . ?
C15 H15A 0.9300 . ?
C16 C23 1.411(5) . ?
C16 C17 1.448(6) . ?
C17 C18 1.401(6) . ?
C17 C22 1.414(6) . ?
C18 C19 1.368(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.404(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.368(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.410(6) . ?
C21 H21A 0.9300 . ?
C22 N2 1.376(5) . ?
C23 C24 1.441(5) . ?
C24 N2 1.315(5) . ?
C24 C25 1.478(5) . ?
C25 N1 1.311(5) . ?
C25 C26 1.441(5) . ?
C27 C28 1.493(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
C27 O1 H1A 109.5 . . ?
N1 C1 C2 117.6(3) . . ?
N1 C1 C6 123.3(3) . . ?
C2 C1 C6 119.1(3) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 118.2(4) . . ?
C5 C6 C7 124.3(4) . . ?
C1 C6 C7 117.5(3) . . ?
C8 C7 C26 119.0(4) . . ?
C8 C7 C6 122.6(3) . . ?
C26 C7 C6 118.4(3) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C11 122.1(4) . . ?
C9 C10 H10A 118.9 . . ?
C11 C10 H10A 118.9 . . ?
C10 C11 C26 117.2(4) . . ?
C10 C11 C12 122.8(4) . . ?
C26 C11 C12 119.9(3) . . ?
C13 C12 C23 118.0(4) . . ?
C13 C12 C11 121.9(4) . . ?
C23 C12 C11 120.1(3) . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C23 118.6(4) . . ?
C15 C16 C17 123.5(4) . . ?
C23 C16 C17 117.9(4) . . ?
C18 C17 C22 118.2(4) . . ?
C18 C17 C16 123.8(4) . . ?
C22 C17 C16 118.0(4) . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
N2 C22 C21 117.1(4) . . ?
N2 C22 C17 123.0(4) . . ?
C21 C22 C17 119.8(4) . . ?
C16 C23 C12 120.7(4) . . ?
C16 C23 C24 118.8(3) . . ?
C12 C23 C24 120.5(3) . . ?
N2 C24 C23 123.3(3) . . ?
N2 C24 C25 117.2(3) . . ?
C23 C24 C25 119.5(3) . . ?
N1 C25 C26 123.7(3) . . ?
N1 C25 C24 117.1(3) . . ?
C26 C25 C24 119.2(3) . . ?
C7 C26 C11 120.9(3) . . ?
C7 C26 C25 118.5(3) . . ?
C11 C26 C25 120.6(3) . . ?
O1 C27 C28 109.7(4) . . ?
O1 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O1 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 N1 C1 118.6(3) . . ?
C24 N2 C22 119.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 179.8(3) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C6 C7 -178.5(4) . . . . ?
N1 C1 C6 C5 179.9(3) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
N1 C1 C6 C7 -0.6(5) . . . . ?
C2 C1 C6 C7 178.2(3) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C1 C6 C7 C8 -179.1(3) . . . . ?
C5 C6 C7 C26 179.3(3) . . . . ?
C1 C6 C7 C26 -0.1(5) . . . . ?
C26 C7 C8 C9 2.1(5) . . . . ?
C6 C7 C8 C9 -178.9(4) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 C26 2.3(6) . . . . ?
C9 C10 C11 C12 -178.5(4) . . . . ?
C10 C11 C12 C13 3.5(6) . . . . ?
C26 C11 C12 C13 -177.3(3) . . . . ?
C10 C11 C12 C23 -175.5(4) . . . . ?
C26 C11 C12 C23 3.7(5) . . . . ?
C23 C12 C13 C14 1.5(5) . . . . ?
C11 C12 C13 C14 -177.5(4) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C23 0.3(6) . . . . ?
C14 C15 C16 C17 179.5(4) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C23 C16 C17 C18 179.1(4) . . . . ?
C15 C16 C17 C22 -179.6(4) . . . . ?
C23 C16 C17 C22 -0.3(5) . . . . ?
C22 C17 C18 C19 0.5(6) . . . . ?
C16 C17 C18 C19 -178.9(4) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C20 C21 C22 N2 178.8(3) . . . . ?
C20 C21 C22 C17 -0.8(6) . . . . ?
C18 C17 C22 N2 -179.5(3) . . . . ?
C16 C17 C22 N2 0.0(5) . . . . ?
C18 C17 C22 C21 0.1(5) . . . . ?
C16 C17 C22 C21 179.5(3) . . . . ?
C15 C16 C23 C12 0.9(5) . . . . ?
C17 C16 C23 C12 -178.3(3) . . . . ?
C15 C16 C23 C24 -179.8(3) . . . . ?
C17 C16 C23 C24 0.9(5) . . . . ?
C13 C12 C23 C16 -1.8(5) . . . . ?
C11 C12 C23 C16 177.3(3) . . . . ?
C13 C12 C23 C24 179.0(3) . . . . ?
C11 C12 C23 C24 -2.0(5) . . . . ?
C16 C23 C24 N2 -1.2(5) . . . . ?
C12 C23 C24 N2 178.0(3) . . . . ?
C16 C23 C24 C25 179.2(3) . . . . ?
C12 C23 C24 C25 -1.5(5) . . . . ?
N2 C24 C25 N1 3.0(5) . . . . ?
C23 C24 C25 N1 -177.5(3) . . . . ?
N2 C24 C25 C26 -176.2(3) . . . . ?
C23 C24 C25 C26 3.4(5) . . . . ?
C8 C7 C26 C11 -1.0(5) . . . . ?
C6 C7 C26 C11 -180.0(3) . . . . ?
C8 C7 C26 C25 -179.6(3) . . . . ?
C6 C7 C26 C25 1.4(5) . . . . ?
C10 C11 C26 C7 -1.1(5) . . . . ?
C12 C11 C26 C7 179.6(3) . . . . ?
C10 C11 C26 C25 177.4(3) . . . . ?
C12 C11 C26 C25 -1.9(5) . . . . ?
N1 C25 C26 C7 -2.2(5) . . . . ?
C24 C25 C26 C7 176.9(3) . . . . ?
N1 C25 C26 C11 179.2(4) . . . . ?
C24 C25 C26 C11 -1.7(5) . . . . ?
C26 C25 N1 C1 1.4(5) . . . . ?
C24 C25 N1 C1 -177.7(3) . . . . ?
C2 C1 N1 C25 -178.8(3) . . . . ?
C6 C1 N1 C25 0.0(5) . . . . ?
C23 C24 N2 C22 0.9(5) . . . . ?
C25 C24 N2 C22 -179.5(3) . . . . ?
C21 C22 N2 C24 -179.8(3) . . . . ?
C17 C22 N2 C24 -0.3(5) . . . . ?

_refine_diff_density_max         0.167
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.040


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 2127695'
loop_
_audit_author_name
_audit_author_address
'Xiao Xu'
;Renmin University of China
China
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H15 F3 N2 O3 S'
_chemical_formula_weight         504.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   6.8304(3)
_cell_length_b                   12.7488(5)
_cell_length_c                   24.0214(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.584(3)
_cell_angle_gamma                90
_cell_volume                     2081.84(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    169.99(10)
_cell_measurement_reflns_used    3294
_cell_measurement_theta_min      3.698
_cell_measurement_theta_max      62.465

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.952
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      169.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            11393
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.698
_diffrn_reflns_theta_max         62.465
_diffrn_reflns_theta_full        62.465
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3294
_reflns_number_gt                2839
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0714P)²+1.0000P] 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         3294
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
S1 S 0.65918(10) 0.82185(5) 0.34056(2) 0.0304(2) Uani 1 1 d . . . . .
F1 F 1.0114(3) 0.90618(14) 0.34427(7) 0.0509(5) Uani 1 1 d . . . . .
F2 F 0.8336(3) 0.96553(13) 0.40581(7) 0.0500(5) Uani 1 1 d . . . . .
F3 F 0.7758(3) 1.01375(13) 0.32011(7) 0.0511(5) Uani 1 1 d . . . . .
O1 O 0.7482(3) 0.74581(15) 0.37920(8) 0.0434(5) Uani 1 1 d . . . . .
O2 O 0.6702(4) 0.79658(17) 0.28297(8) 0.0493(6) Uani 1 1 d . . . . .
O3 O 0.4756(3) 0.86365(17) 0.35423(10) 0.0530(6) Uani 1 1 d . . . . .
N1 N 0.7071(3) 0.66544(16) 0.49958(8) 0.0229(5) Uani 1 1 d . . . . .
N2 N 0.7623(3) 0.53482(16) 0.41559(8) 0.0218(4) Uani 1 1 d . . . . .
H2B H 0.750576 0.601654 0.411701 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6825(4) 0.7361(2) 0.54131(10) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.6613(4) 0.8425(2) 0.52632(11) 0.0281(6) Uani 1 1 d . . . . .
H2A H 0.662226 0.862309 0.489088 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6394(4) 0.9170(2) 0.56623(11) 0.0326(6) Uani 1 1 d . . . . .
H3A H 0.624220 0.987120 0.556132 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6397(4) 0.8871(2) 0.62238(11) 0.0335(6) Uani 1 1 d . . . . .
H4A H 0.625857 0.938237 0.649349 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6601(4) 0.7846(2) 0.63833(10) 0.0291(6) Uani 1 1 d . . . . .
H5A H 0.659187 0.766876 0.675865 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6825(4) 0.7049(2) 0.59846(10) 0.0249(5) Uani 1 1 d . . . . .
C7 C 0.7012(3) 0.5954(2) 0.61166(10) 0.0234(5) Uani 1 1 d . . . . .
C8 C 0.6963(4) 0.5542(2) 0.66615(10) 0.0284(6) Uani 1 1 d . . . . .
H8A H 0.680663 0.599023 0.695940 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7146(4) 0.4487(2) 0.67512(10) 0.0307(6) Uani 1 1 d . . . . .
H9A H 0.709231 0.422845 0.711131 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7411(4) 0.3787(2) 0.63191(10) 0.0281(6) Uani 1 1 d . . . . .
H10A H 0.753378 0.307381 0.639489 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7492(3) 0.41485(19) 0.57751(10) 0.0233(5) Uani 1 1 d . . . . .
C12 C 0.7277(3) 0.5238(2) 0.56774(9) 0.0222(5) Uani 1 1 d . . . . .
C13 C 0.7292(3) 0.56657(19) 0.51255(9) 0.0211(5) Uani 1 1 d . . . . .
C14 C 0.7581(3) 0.4943(2) 0.46652(9) 0.0212(5) Uani 1 1 d . . . . .
C15 C 0.7819(3) 0.38575(19) 0.47548(9) 0.0209(5) Uani 1 1 d . . . . .
C16 C 0.7797(3) 0.34355(19) 0.53068(9) 0.0228(5) Uani 1 1 d . . . . .
C17 C 0.8078(4) 0.2373(2) 0.53757(10) 0.0276(6) Uani 1 1 d . . . . .
H17A H 0.806585 0.208010 0.573000 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8380(4) 0.1727(2) 0.49230(11) 0.0298(6) Uani 1 1 d . . . . .
H18A H 0.858768 0.101264 0.498264 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8378(4) 0.2122(2) 0.43918(10) 0.0266(6) Uani 1 1 d . . . . .
H19A H 0.856748 0.167515 0.409591 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8093(3) 0.3191(2) 0.42934(10) 0.0232(5) Uani 1 1 d . . . . .
C21 C 0.8048(3) 0.3661(2) 0.37417(10) 0.0245(5) Uani 1 1 d . . . . .
C22 C 0.8190(4) 0.3070(2) 0.32499(10) 0.0303(6) Uani 1 1 d . . . . .
H22A H 0.831781 0.234484 0.327308 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8142(4) 0.3551(2) 0.27406(11) 0.0353(7) Uani 1 1 d . . . . .
H23A H 0.823081 0.315119 0.242028 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7960(4) 0.4640(2) 0.26982(10) 0.0337(6) Uani 1 1 d . . . . .
H24A H 0.793813 0.495904 0.234940 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7814(4) 0.5243(2) 0.31617(10) 0.0282(6) Uani 1 1 d . . . . .
H25A H 0.769635 0.596826 0.313120 0.034 Uiso 1 1 calc R U . . .
C26 C 0.7844(3) 0.47507(19) 0.36864(9) 0.0228(5) Uani 1 1 d . . . . .
C27 C 0.8289(4) 0.9317(2) 0.35324(11) 0.0342(7) 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
S1 O2 1.430(2) . ?
S1 O3 1.430(2) . ?
S1 O1 1.436(2) . ?
S1 C27 1.825(3) . ?
F1 C27 1.326(3) . ?
F2 C27 1.332(3) . ?
F3 C27 1.343(3) . ?
N1 C13 1.304(3) . ?
N1 C1 1.370(3) . ?
N2 C14 1.331(3) . ?
N2 C26 1.381(3) . ?
N2 H2B 0.8600 . ?
C1 C2 1.407(4) . ?
C1 C6 1.430(3) . ?
C2 C3 1.367(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.401(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.415(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.435(4) . ?
C7 C8 1.414(3) . ?
C7 C12 1.420(3) . ?
C8 C9 1.365(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.394(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.392(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.414(4) . ?
C11 C16 1.477(3) . ?
C12 C13 1.434(3) . ?
C13 C14 1.467(3) . ?
C14 C15 1.408(4) . ?
C15 C20 1.423(3) . ?
C15 C16 1.432(3) . ?
C16 C17 1.376(4) . ?
C17 C18 1.396(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.372(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.394(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.452(3) . ?
C21 C26 1.402(4) . ?
C21 C22 1.412(3) . ?
C22 C23 1.366(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.397(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.364(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.407(3) . ?
C25 H25A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 115.87(15) . . ?
O2 S1 O1 114.49(12) . . ?
O3 S1 O1 115.40(13) . . ?
O2 S1 C27 104.00(12) . . ?
O3 S1 C27 103.45(13) . . ?
O1 S1 C27 100.85(13) . . ?
C13 N1 C1 118.7(2) . . ?
C14 N2 C26 123.4(2) . . ?
C14 N2 H2B 118.3 . . ?
C26 N2 H2B 118.3 . . ?
N1 C1 C2 117.6(2) . . ?
N1 C1 C6 122.0(2) . . ?
C2 C1 C6 120.3(2) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 C7 124.2(2) . . ?
C1 C6 C7 118.4(2) . . ?
C8 C7 C12 117.8(2) . . ?
C8 C7 C6 123.8(2) . . ?
C12 C7 C6 118.4(2) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 122.0(2) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 117.9(2) . . ?
C10 C11 C16 122.2(2) . . ?
C12 C11 C16 119.9(2) . . ?
C11 C12 C7 121.8(2) . . ?
C11 C12 C13 121.1(2) . . ?
C7 C12 C13 117.1(2) . . ?
N1 C13 C12 125.3(2) . . ?
N1 C13 C14 116.6(2) . . ?
C12 C13 C14 118.1(2) . . ?
N2 C14 C15 120.7(2) . . ?
N2 C14 C13 117.8(2) . . ?
C15 C14 C13 121.6(2) . . ?
C14 C15 C20 119.3(2) . . ?
C14 C15 C16 120.0(2) . . ?
C20 C15 C16 120.7(2) . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C11 122.9(2) . . ?
C15 C16 C11 119.3(2) . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 C15 118.6(2) . . ?
C19 C20 C21 123.2(2) . . ?
C15 C20 C21 118.2(2) . . ?
C26 C21 C22 117.6(2) . . ?
C26 C21 C20 119.2(2) . . ?
C22 C21 C20 123.2(2) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 118.9(2) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
N2 C26 C21 119.2(2) . . ?
N2 C26 C25 119.5(2) . . ?
C21 C26 C25 121.3(2) . . ?
F1 C27 F2 107.3(2) . . ?
F1 C27 F3 107.4(2) . . ?
F2 C27 F3 106.9(2) . . ?
F1 C27 S1 112.10(19) . . ?
F2 C27 S1 111.31(17) . . ?
F3 C27 S1 111.6(2) . . ?

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 C2 179.3(2) . . . . ?
C13 N1 C1 C6 0.7(3) . . . . ?
N1 C1 C2 C3 -179.0(2) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C7 -178.8(2) . . . . ?
N1 C1 C6 C5 178.7(2) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
N1 C1 C6 C7 -2.5(3) . . . . ?
C2 C1 C6 C7 178.9(2) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C1 C6 C7 C8 -177.7(2) . . . . ?
C5 C6 C7 C12 -178.5(2) . . . . ?
C1 C6 C7 C12 2.8(3) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C9 C10 C11 C16 179.2(2) . . . . ?
C10 C11 C12 C7 0.8(4) . . . . ?
C16 C11 C12 C7 -179.0(2) . . . . ?
C10 C11 C12 C13 -178.3(2) . . . . ?
C16 C11 C12 C13 1.8(3) . . . . ?
C8 C7 C12 C11 -0.1(3) . . . . ?
C6 C7 C12 C11 179.3(2) . . . . ?
C8 C7 C12 C13 179.0(2) . . . . ?
C6 C7 C12 C13 -1.5(3) . . . . ?
C1 N1 C13 C12 0.8(4) . . . . ?
C1 N1 C13 C14 -179.1(2) . . . . ?
C11 C12 C13 N1 178.8(2) . . . . ?
C7 C12 C13 N1 -0.4(4) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C7 C12 C13 C14 179.5(2) . . . . ?
C26 N2 C14 C15 1.7(3) . . . . ?
C26 N2 C14 C13 -178.6(2) . . . . ?
N1 C13 C14 N2 0.9(3) . . . . ?
C12 C13 C14 N2 -179.0(2) . . . . ?
N1 C13 C14 C15 -179.4(2) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
N2 C14 C15 C20 -0.4(3) . . . . ?
C13 C14 C15 C20 179.9(2) . . . . ?
N2 C14 C15 C16 179.2(2) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 -178.6(2) . . . . ?
C20 C15 C16 C17 1.0(3) . . . . ?
C14 C15 C16 C11 1.0(3) . . . . ?
C20 C15 C16 C11 -179.5(2) . . . . ?
C10 C11 C16 C17 -1.9(4) . . . . ?
C12 C11 C16 C17 177.9(2) . . . . ?
C10 C11 C16 C15 178.5(2) . . . . ?
C12 C11 C16 C15 -1.6(3) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C11 C16 C17 C18 -179.4(2) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C15 0.4(4) . . . . ?
C18 C19 C20 C21 -179.2(2) . . . . ?
C14 C15 C20 C19 178.3(2) . . . . ?
C16 C15 C20 C19 -1.2(3) . . . . ?
C14 C15 C20 C21 -2.1(3) . . . . ?
C16 C15 C20 C21 178.3(2) . . . . ?
C19 C20 C21 C26 -177.0(2) . . . . ?
C15 C20 C21 C26 3.4(3) . . . . ?
C19 C20 C21 C22 3.3(4) . . . . ?
C15 C20 C21 C22 -176.3(2) . . . . ?
C26 C21 C22 C23 0.4(4) . . . . ?
C20 C21 C22 C23 -179.9(2) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C14 N2 C26 C21 -0.3(3) . . . . ?
C14 N2 C26 C25 178.2(2) . . . . ?
C22 C21 C26 N2 177.5(2) . . . . ?
C20 C21 C26 N2 -2.2(3) . . . . ?
C22 C21 C26 C25 -1.0(4) . . . . ?
C20 C21 C26 C25 179.3(2) . . . . ?
C24 C25 C26 N2 -177.6(2) . . . . ?
C24 C25 C26 C21 0.9(4) . . . . ?
O2 S1 C27 F1 -60.5(2) . . . . ?
O3 S1 C27 F1 178.03(19) . . . . ?
O1 S1 C27 F1 58.4(2) . . . . ?
O2 S1 C27 F2 179.3(2) . . . . ?
O3 S1 C27 F2 57.9(2) . . . . ?
O1 S1 C27 F2 -61.8(2) . . . . ?
O2 S1 C27 F3 60.0(2) . . . . ?
O3 S1 C27 F3 -61.5(2) . . . . ?
O1 S1 C27 F3 178.88(17) . . . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_A_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2127694'
loop_
_audit_author_name
_audit_author_address
'Xiao Xu'
;Renmin University of China
China
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 Cd N4 O7'
_chemical_formula_weight         622.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.5338(3)
_cell_length_b                   11.7951(4)
_cell_length_c                   12.6718(4)
_cell_angle_alpha                72.454(3)
_cell_angle_beta                 71.768(3)
_cell_angle_gamma                86.420(3)
_cell_volume                     1154.39(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    170.00(12)
_cell_measurement_reflns_used    3697
_cell_measurement_theta_min      3.847
_cell_measurement_theta_max      62.498

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    8.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170.00(12)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            11366
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.847
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_full        62.498
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3697
_reflns_number_gt                3474
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0156P)²+0.8000P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3697
_refine_ls_number_parameters     355
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_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
Cd1 Cd 0.50242(2) 0.78481(2) 0.17935(2) 0.02201(7) Uani 1 1 d D . . . .
O1 O 0.7582(3) 0.86885(17) 0.03826(16) 0.0394(5) Uani 1 1 d . . . . .
O2 O 0.7154(2) 0.68058(16) 0.07702(15) 0.0321(4) Uani 1 1 d . . . . .
O3 O 0.9507(2) 0.7635(2) -0.04135(18) 0.0466(5) Uani 1 1 d . . . . .
O4 O 0.4456(2) 0.98539(15) 0.15743(15) 0.0304(4) Uani 1 1 d . . . . .
O5 O 0.2291(2) 0.87821(16) 0.27353(16) 0.0342(4) Uani 1 1 d . . . . .
O6 O 0.2284(2) 1.07061(16) 0.23824(17) 0.0379(5) Uani 1 1 d . . . . .
O7 O 0.4156(2) 0.81745(15) 0.01692(14) 0.0294(4) Uani 1 1 d D . . . .
H7 H 0.472(2) 0.872(2) -0.0441(14) 0.044 Uiso 1 1 d D U . . .
N1 N 0.5314(2) 0.77025(17) 0.35961(16) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.3737(2) 0.60923(16) 0.30928(16) 0.0198(4) Uani 1 1 d . . . . .
N3 N 0.8121(3) 0.7711(2) 0.02271(18) 0.0299(5) Uani 1 1 d . . . . .
N4 N 0.2965(3) 0.97966(18) 0.22459(17) 0.0247(5) Uani 1 1 d . . . . .
C1 C 0.6200(3) 0.8502(2) 0.3810(2) 0.0213(5) Uani 1 1 d . . . . .
C2 C 0.7335(3) 0.9300(2) 0.2848(2) 0.0267(5) Uani 1 1 d . . . . .
H2A H 0.742301 0.930486 0.209669 0.032 Uiso 1 1 calc R U . . .
C3 C 0.8307(3) 1.0067(2) 0.3018(2) 0.0312(6) Uani 1 1 d . . . . .
H3A H 0.906063 1.058668 0.238329 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8164(4) 1.0067(2) 0.4148(3) 0.0355(6) Uani 1 1 d . . . . .
H4A H 0.883080 1.058553 0.425968 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7050(3) 0.9309(2) 0.5096(2) 0.0313(6) Uani 1 1 d . . . . .
H5A H 0.696448 0.932768 0.584013 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6036(3) 0.8504(2) 0.4955(2) 0.0232(5) Uani 1 1 d . . . . .
C7 C 0.4889(3) 0.7656(2) 0.5912(2) 0.0224(5) Uani 1 1 d . . . . .
C8 C 0.4587(3) 0.7618(2) 0.7082(2) 0.0286(6) Uani 1 1 d . . . . .
H8A H 0.512427 0.816302 0.726079 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3504(4) 0.6779(2) 0.7953(2) 0.0333(6) Uani 1 1 d . . . . .
H9A H 0.330560 0.676566 0.872154 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2695(3) 0.5948(2) 0.7716(2) 0.0295(6) Uani 1 1 d . . . . .
H10A H 0.196064 0.539140 0.832736 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2959(3) 0.5928(2) 0.6584(2) 0.0212(5) Uani 1 1 d . . . . .
C12 C 0.4054(3) 0.6821(2) 0.5666(2) 0.0207(5) Uani 1 1 d . . . . .
C13 C 0.4323(3) 0.68882(19) 0.44749(19) 0.0186(5) Uani 1 1 d . . . . .
C14 C 0.3488(3) 0.59974(19) 0.41929(19) 0.0174(5) Uani 1 1 d . . . . .
C15 C 0.2476(3) 0.50586(19) 0.51306(19) 0.0190(5) Uani 1 1 d . . . . .
C16 C 0.2180(3) 0.5025(2) 0.6308(2) 0.0214(5) Uani 1 1 d . . . . .
C17 C 0.1151(3) 0.4113(2) 0.7172(2) 0.0253(5) Uani 1 1 d . . . . .
H17A H 0.092999 0.407544 0.794872 0.030 Uiso 1 1 calc R U . . .
C18 C 0.0447(3) 0.3257(2) 0.6893(2) 0.0272(6) Uani 1 1 d . . . . .
H18A H -0.023007 0.265348 0.748873 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0725(3) 0.3278(2) 0.5762(2) 0.0242(5) Uani 1 1 d . . . . .
H19A H 0.024464 0.269289 0.559624 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1745(3) 0.41926(19) 0.4851(2) 0.0202(5) Uani 1 1 d . . . . .
C21 C 0.2081(3) 0.4272(2) 0.3641(2) 0.0208(5) Uani 1 1 d . . . . .
C22 C 0.1441(3) 0.3451(2) 0.3257(2) 0.0264(5) Uani 1 1 d . . . . .
H22A H 0.078175 0.280718 0.380344 0.032 Uiso 1 1 calc R U . . .
C23 C 0.1772(3) 0.3582(2) 0.2099(2) 0.0304(6) Uani 1 1 d . . . . .
H23A H 0.133109 0.303236 0.186653 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2773(3) 0.4543(2) 0.1258(2) 0.0299(6) Uani 1 1 d . . . . .
H24A H 0.299675 0.462598 0.047127 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3421(3) 0.5357(2) 0.1598(2) 0.0252(5) Uani 1 1 d . . . . .
H25A H 0.408781 0.599030 0.103974 0.030 Uiso 1 1 calc R U . . .
C26 C 0.3081(3) 0.5240(2) 0.2786(2) 0.0207(5) Uani 1 1 d . . . . .
C27 C 0.2492(3) 0.8357(2) 0.0146(2) 0.0318(6) Uani 1 1 d D . . . .
H27A H 0.245872 0.847178 -0.062957 0.048 Uiso 1 1 calc R U . . .
H27B H 0.181063 0.767370 0.066776 0.048 Uiso 1 1 calc R U . . .
H27C H 0.209038 0.904815 0.038396 0.048 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
Cd1 N2 2.3027(18) . ?
Cd1 O7 2.3185(16) . ?
Cd1 N1 2.3282(19) . ?
Cd1 O4 2.3354(18) . ?
Cd1 O2 2.3881(19) . ?
Cd1 O1 2.3882(19) . ?
Cd1 O5 2.6095(19) . ?
O1 N3 1.262(3) . ?
O2 N3 1.268(3) . ?
O3 N3 1.223(3) . ?
O4 N4 1.283(3) . ?
O5 N4 1.250(3) . ?
O6 N4 1.220(3) . ?
O7 C27 1.431(3) . ?
O7 H7 0.869(9) . ?
N1 C13 1.321(3) . ?
N1 C1 1.380(3) . ?
N2 C14 1.313(3) . ?
N2 C26 1.385(3) . ?
C1 C2 1.412(4) . ?
C1 C6 1.414(3) . ?
C2 C3 1.369(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.398(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.408(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.442(4) . ?
C7 C12 1.409(3) . ?
C7 C8 1.410(3) . ?
C8 C9 1.367(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.387(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.429(3) . ?
C11 C16 1.468(3) . ?
C12 C13 1.432(3) . ?
C13 C14 1.490(3) . ?
C14 C15 1.438(3) . ?
C15 C20 1.412(3) . ?
C15 C16 1.422(3) . ?
C16 C17 1.391(3) . ?
C17 C18 1.390(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.369(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.412(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.443(3) . ?
C21 C22 1.410(4) . ?
C21 C26 1.415(3) . ?
C22 C23 1.366(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.404(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.370(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.406(3) . ?
C25 H25A 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
N2 Cd1 O7 106.33(6) . . ?
N2 Cd1 N1 72.01(7) . . ?
O7 Cd1 N1 166.78(6) . . ?
N2 Cd1 O4 133.92(6) . . ?
O7 Cd1 O4 83.67(6) . . ?
N1 Cd1 O4 88.35(6) . . ?
N2 Cd1 O2 91.61(6) . . ?
O7 Cd1 O2 82.82(6) . . ?
N1 Cd1 O2 110.20(6) . . ?
O4 Cd1 O2 134.47(6) . . ?
N2 Cd1 O1 143.09(7) . . ?
O7 Cd1 O1 83.40(6) . . ?
N1 Cd1 O1 105.92(7) . . ?
O4 Cd1 O1 81.76(6) . . ?
O2 Cd1 O1 53.60(6) . . ?
N2 Cd1 O5 83.68(6) . . ?
O7 Cd1 O5 87.44(6) . . ?
N1 Cd1 O5 79.35(6) . . ?
O4 Cd1 O5 51.32(6) . . ?
O2 Cd1 O5 167.55(6) . . ?
O1 Cd1 O5 132.94(6) . . ?
N3 O1 Cd1 94.86(14) . . ?
N3 O2 Cd1 94.72(14) . . ?
N4 O4 Cd1 102.12(13) . . ?
N4 O5 Cd1 89.89(14) . . ?
C27 O7 Cd1 125.71(15) . . ?
C27 O7 H7 103.7(13) . . ?
Cd1 O7 H7 114.5(13) . . ?
C13 N1 C1 119.9(2) . . ?
C13 N1 Cd1 114.09(15) . . ?
C1 N1 Cd1 125.11(14) . . ?
C14 N2 C26 120.41(19) . . ?
C14 N2 Cd1 115.08(15) . . ?
C26 N2 Cd1 124.09(14) . . ?
O3 N3 O1 122.0(2) . . ?
O3 N3 O2 121.4(2) . . ?
O1 N3 O2 116.7(2) . . ?
O6 N4 O5 123.6(2) . . ?
O6 N4 O4 119.8(2) . . ?
O5 N4 O4 116.6(2) . . ?
N1 C1 C2 118.0(2) . . ?
N1 C1 C6 121.7(2) . . ?
C2 C1 C6 120.2(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C7 123.7(2) . . ?
C1 C6 C7 118.4(2) . . ?
C12 C7 C8 118.8(2) . . ?
C12 C7 C6 118.4(2) . . ?
C8 C7 C6 122.7(2) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 121.4(2) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C12 117.6(2) . . ?
C10 C11 C16 122.6(2) . . ?
C12 C11 C16 119.7(2) . . ?
C7 C12 C11 120.8(2) . . ?
C7 C12 C13 118.6(2) . . ?
C11 C12 C13 120.6(2) . . ?
N1 C13 C12 122.8(2) . . ?
N1 C13 C14 117.5(2) . . ?
C12 C13 C14 119.64(19) . . ?
N2 C14 C15 122.8(2) . . ?
N2 C14 C13 118.26(19) . . ?
C15 C14 C13 118.9(2) . . ?
C20 C15 C16 121.0(2) . . ?
C20 C15 C14 118.3(2) . . ?
C16 C15 C14 120.7(2) . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C11 122.0(2) . . ?
C15 C16 C11 120.2(2) . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C19 C18 C17 121.7(2) . . ?
C19 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C19 C20 C15 118.9(2) . . ?
C19 C20 C21 122.5(2) . . ?
C15 C20 C21 118.6(2) . . ?
C22 C21 C26 117.8(2) . . ?
C22 C21 C20 123.7(2) . . ?
C26 C21 C20 118.4(2) . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
N2 C26 C25 118.5(2) . . ?
N2 C26 C21 121.3(2) . . ?
C25 C26 C21 120.2(2) . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Cd1 O1 N3 O3 -176.31(19) . . . . ?
Cd1 O1 N3 O2 3.6(2) . . . . ?
Cd1 O2 N3 O3 176.31(19) . . . . ?
Cd1 O2 N3 O1 -3.6(2) . . . . ?
Cd1 O5 N4 O6 -177.2(2) . . . . ?
Cd1 O5 N4 O4 2.45(19) . . . . ?
Cd1 O4 N4 O6 176.83(17) . . . . ?
Cd1 O4 N4 O5 -2.8(2) . . . . ?
C13 N1 C1 C2 175.4(2) . . . . ?
Cd1 N1 C1 C2 -16.2(3) . . . . ?
C13 N1 C1 C6 -2.3(3) . . . . ?
Cd1 N1 C1 C6 166.08(17) . . . . ?
N1 C1 C2 C3 -176.5(2) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C7 177.5(2) . . . . ?
N1 C1 C6 C5 176.7(2) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
N1 C1 C6 C7 -1.0(3) . . . . ?
C2 C1 C6 C7 -178.6(2) . . . . ?
C5 C6 C7 C12 -174.1(2) . . . . ?
C1 C6 C7 C12 3.4(3) . . . . ?
C5 C6 C7 C8 5.1(4) . . . . ?
C1 C6 C7 C8 -177.4(2) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C6 C7 C8 C9 -179.0(2) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 -2.0(4) . . . . ?
C9 C10 C11 C16 177.1(2) . . . . ?
C8 C7 C12 C11 -2.0(3) . . . . ?
C6 C7 C12 C11 177.3(2) . . . . ?
C8 C7 C12 C13 178.0(2) . . . . ?
C6 C7 C12 C13 -2.8(3) . . . . ?
C10 C11 C12 C7 2.8(3) . . . . ?
C16 C11 C12 C7 -176.3(2) . . . . ?
C10 C11 C12 C13 -177.1(2) . . . . ?
C16 C11 C12 C13 3.8(3) . . . . ?
C1 N1 C13 C12 2.9(3) . . . . ?
Cd1 N1 C13 C12 -166.62(17) . . . . ?
C1 N1 C13 C14 -175.88(19) . . . . ?
Cd1 N1 C13 C14 14.6(2) . . . . ?
C7 C12 C13 N1 -0.4(3) . . . . ?
C11 C12 C13 N1 179.5(2) . . . . ?
C7 C12 C13 C14 178.4(2) . . . . ?
C11 C12 C13 C14 -1.7(3) . . . . ?
C26 N2 C14 C15 -3.1(3) . . . . ?
Cd1 N2 C14 C15 169.79(16) . . . . ?
C26 N2 C14 C13 175.53(19) . . . . ?
Cd1 N2 C14 C13 -11.6(3) . . . . ?
N1 C13 C14 N2 -2.2(3) . . . . ?
C12 C13 C14 N2 178.9(2) . . . . ?
N1 C13 C14 C15 176.4(2) . . . . ?
C12 C13 C14 C15 -2.4(3) . . . . ?
N2 C14 C15 C20 1.1(3) . . . . ?
C13 C14 C15 C20 -177.50(19) . . . . ?
N2 C14 C15 C16 -177.0(2) . . . . ?
C13 C14 C15 C16 4.4(3) . . . . ?
C20 C15 C16 C17 0.1(3) . . . . ?
C14 C15 C16 C17 178.1(2) . . . . ?
C20 C15 C16 C11 179.6(2) . . . . ?
C14 C15 C16 C11 -2.3(3) . . . . ?
C10 C11 C16 C17 -1.4(4) . . . . ?
C12 C11 C16 C17 177.7(2) . . . . ?
C10 C11 C16 C15 179.1(2) . . . . ?
C12 C11 C16 C15 -1.8(3) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C11 C16 C17 C18 -179.0(2) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C15 0.9(3) . . . . ?
C18 C19 C20 C21 -179.6(2) . . . . ?
C16 C15 C20 C19 -0.8(3) . . . . ?
C14 C15 C20 C19 -178.9(2) . . . . ?
C16 C15 C20 C21 179.7(2) . . . . ?
C14 C15 C20 C21 1.6(3) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C15 C20 C21 C22 179.1(2) . . . . ?
C19 C20 C21 C26 178.2(2) . . . . ?
C15 C20 C21 C26 -2.3(3) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C20 C21 C22 C23 178.6(2) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C14 N2 C26 C25 -178.1(2) . . . . ?
Cd1 N2 C26 C25 9.7(3) . . . . ?
C14 N2 C26 C21 2.3(3) . . . . ?
Cd1 N2 C26 C21 -169.88(16) . . . . ?
C24 C25 C26 N2 -179.0(2) . . . . ?
C24 C25 C26 C21 0.7(4) . . . . ?
C22 C21 C26 N2 179.1(2) . . . . ?
C20 C21 C26 N2 0.4(3) . . . . ?
C22 C21 C26 C25 -0.5(3) . . . . ?
C20 C21 C26 C25 -179.2(2) . . . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_A_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2127679'
loop_
_audit_author_name
_audit_author_address
'Xiao Xu'
;Renmin University of China
China
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H36 Cu F3 N4 O4 S'
_chemical_formula_weight         993.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.7994(3)
_cell_length_b                   13.3018(4)
_cell_length_c                   17.3876(4)
_cell_angle_alpha                76.769(2)
_cell_angle_beta                 78.230(2)
_cell_angle_gamma                89.087(2)
_cell_volume                     2158.79(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    169.99(10)
_cell_measurement_reflns_used    6894
_cell_measurement_theta_min      2.668
_cell_measurement_theta_max      62.496

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.759
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.81977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      169.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            21817
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0510
_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       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.668
_diffrn_reflns_theta_max         62.496
_diffrn_reflns_theta_full        62.496
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6894
_reflns_number_gt                5551
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0872P)²+0.0652P] 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         6894
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
S1 S 0.17032(8) 0.32249(7) 0.74197(5) 0.0451(2) Uani 1 1 d . . . . .
Cu1 Cu 0.53115(4) 0.16970(3) 0.21718(2) 0.02729(15) Uani 1 1 d . . . . .
F1 F 0.4289(2) 0.3844(2) 0.73213(14) 0.0670(6) Uani 1 1 d . . . . .
F2 F 0.2867(3) 0.4022(3) 0.83702(18) 0.1114(13) Uani 1 1 d . . . . .
F3 F 0.2877(4) 0.5034(2) 0.7211(4) 0.156(2) Uani 1 1 d . . . . .
O1 O 0.0401(3) 0.3494(2) 0.78535(16) 0.0633(7) Uani 1 1 d . . . . .
O2 O 0.1852(3) 0.3431(3) 0.65745(16) 0.0819(10) Uani 1 1 d . . . . .
O3 O 0.2152(3) 0.2226(2) 0.7769(2) 0.0740(8) Uani 1 1 d . . . . .
O4 O -0.0797(3) 0.7720(3) 0.6299(2) 0.0827(10) Uani 1 1 d . . . . .
N1 N 0.4485(2) 0.04655(17) 0.19078(13) 0.0240(5) Uani 1 1 d . . . . .
N2 N 0.6799(2) 0.15629(17) 0.12206(13) 0.0246(5) Uani 1 1 d . . . . .
N3 N 0.4426(2) 0.30026(17) 0.23940(13) 0.0255(5) Uani 1 1 d . . . . .
N4 N 0.5582(2) 0.15347(17) 0.33202(13) 0.0251(5) Uani 1 1 d . . . . .
C1 C 0.3299(3) -0.0126(2) 0.23323(15) 0.0248(5) Uani 1 1 d . . . . .
C2 C 0.2365(3) 0.0278(2) 0.29017(17) 0.0306(6) Uani 1 1 d . . . . .
H2A H 0.254712 0.092599 0.298203 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1185(3) -0.0277(2) 0.33401(17) 0.0335(6) Uani 1 1 d . . . . .
H3A H 0.055756 0.000038 0.370825 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0921(3) -0.1265(2) 0.32347(18) 0.0349(6) Uani 1 1 d . . . . .
H4A H 0.013842 -0.165200 0.354910 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1813(3) -0.1663(2) 0.26700(17) 0.0309(6) Uani 1 1 d . . . . .
H5A H 0.161762 -0.231394 0.259908 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3020(3) -0.1102(2) 0.21958(16) 0.0258(6) Uani 1 1 d . . . . .
C7 C 0.3943(3) -0.1456(2) 0.15584(16) 0.0264(6) Uani 1 1 d . . . . .
C8 C 0.3729(3) -0.2391(2) 0.13491(18) 0.0352(7) Uani 1 1 d . . . . .
H8A H 0.296214 -0.282016 0.162977 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4646(3) -0.2673(2) 0.07323(19) 0.0402(7) Uani 1 1 d . . . . .
H9A H 0.449601 -0.329842 0.060369 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5792(3) -0.2047(2) 0.02959(18) 0.0345(6) Uani 1 1 d . . . . .
H10A H 0.639652 -0.225901 -0.011905 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6050(3) -0.1108(2) 0.04687(16) 0.0251(5) Uani 1 1 d . . . . .
C12 C 0.5112(3) -0.0823(2) 0.11164(16) 0.0239(5) Uani 1 1 d . . . . .
C13 C 0.5342(3) 0.0122(2) 0.13368(15) 0.0223(5) Uani 1 1 d . . . . .
C14 C 0.6591(3) 0.07622(19) 0.09274(15) 0.0223(5) Uani 1 1 d . . . . .
C15 C 0.7499(3) 0.0494(2) 0.02550(15) 0.0239(5) Uani 1 1 d . . . . .
C16 C 0.7243(3) -0.0417(2) 0.00088(15) 0.0238(5) Uani 1 1 d . . . . .
C17 C 0.8142(3) -0.0624(2) -0.06561(16) 0.0287(6) Uani 1 1 d . . . . .
H17A H 0.799932 -0.122007 -0.082693 0.034 Uiso 1 1 calc R U . . .
C18 C 0.9262(3) 0.0051(2) -0.10733(16) 0.0298(6) Uani 1 1 d . . . . .
H18A H 0.984040 -0.009707 -0.152582 0.036 Uiso 1 1 calc R U . . .
C19 C 0.9533(3) 0.0931(2) -0.08331(16) 0.0290(6) Uani 1 1 d . . . . .
H19A H 1.029175 0.136557 -0.111711 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8655(3) 0.1168(2) -0.01560(15) 0.0250(5) Uani 1 1 d . . . . .
C21 C 0.8897(3) 0.2047(2) 0.01595(15) 0.0259(6) Uani 1 1 d . . . . .
C22 C 1.0053(3) 0.2741(2) -0.01706(17) 0.0317(6) Uani 1 1 d . . . . .
H22A H 1.068089 0.265828 -0.062925 0.038 Uiso 1 1 calc R U . . .
C23 C 1.0258(3) 0.3535(2) 0.01779(18) 0.0360(7) Uani 1 1 d . . . . .
H23A H 1.102543 0.398533 -0.004967 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9342(3) 0.3684(2) 0.08662(18) 0.0368(7) Uani 1 1 d . . . . .
H24A H 0.950712 0.422122 0.109988 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8195(3) 0.3033(2) 0.11971(17) 0.0320(6) Uani 1 1 d . . . . .
H25A H 0.757033 0.313827 0.164951 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7961(3) 0.2207(2) 0.08557(16) 0.0261(6) Uani 1 1 d . . . . .
C27 C 0.3777(3) 0.3730(2) 0.18917(16) 0.0255(5) Uani 1 1 d . . . . .
C28 C 0.4016(3) 0.3708(2) 0.10710(17) 0.0311(6) Uani 1 1 d . . . . .
H28A H 0.460177 0.322102 0.088308 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3394(3) 0.4398(2) 0.05460(17) 0.0326(6) Uani 1 1 d . . . . .
H29A H 0.358330 0.439684 -0.000023 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2472(3) 0.5103(2) 0.08358(18) 0.0323(6) Uani 1 1 d . . . . .
H30A H 0.201988 0.555414 0.048342 0.039 Uiso 1 1 calc R U . . .
C31 C 0.2227(3) 0.5137(2) 0.16344(17) 0.0294(6) Uani 1 1 d . . . . .
H31A H 0.159895 0.560296 0.181904 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2912(3) 0.4476(2) 0.21778(17) 0.0265(6) Uani 1 1 d . . . . .
C33 C 0.2805(3) 0.4542(2) 0.30152(16) 0.0269(6) Uani 1 1 d . . . . .
C34 C 0.1973(3) 0.5250(2) 0.33678(17) 0.0322(6) Uani 1 1 d . . . . .
H34A H 0.141906 0.569156 0.307459 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1981(3) 0.5286(2) 0.41496(19) 0.0385(7) Uani 1 1 d . . . . .
H35A H 0.141811 0.575243 0.438176 0.046 Uiso 1 1 calc R U . . .
C36 C 0.2804(3) 0.4646(2) 0.46051(18) 0.0364(7) Uani 1 1 d . . . . .
H36A H 0.279012 0.469522 0.513149 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3649(3) 0.3931(2) 0.42806(16) 0.0274(6) Uani 1 1 d . . . . .
C38 C 0.3616(3) 0.3869(2) 0.34788(16) 0.0262(6) Uani 1 1 d . . . . .
C39 C 0.4354(3) 0.3086(2) 0.31428(16) 0.0249(5) Uani 1 1 d . . . . .
C40 C 0.5059(3) 0.2300(2) 0.36409(16) 0.0246(5) Uani 1 1 d . . . . .
C41 C 0.5176(3) 0.2402(2) 0.44262(16) 0.0262(6) Uani 1 1 d . . . . .
C42 C 0.4547(3) 0.3237(2) 0.47351(16) 0.0287(6) Uani 1 1 d . . . . .
C43 C 0.4795(3) 0.3347(2) 0.54678(17) 0.0343(6) Uani 1 1 d . . . . .
H43A H 0.442052 0.389856 0.567731 0.041 Uiso 1 1 calc R U . . .
C44 C 0.5593(3) 0.2648(2) 0.58951(17) 0.0365(7) Uani 1 1 d . . . . .
H44A H 0.575520 0.274722 0.638160 0.044 Uiso 1 1 calc R U . . .
C45 C 0.6151(3) 0.1810(2) 0.56153(18) 0.0348(6) Uani 1 1 d . . . . .
H45A H 0.666069 0.133986 0.591823 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5946(3) 0.1670(2) 0.48699(16) 0.0278(6) Uani 1 1 d . . . . .
C47 C 0.6471(3) 0.0804(2) 0.45353(16) 0.0283(6) Uani 1 1 d . . . . .
C48 C 0.7161(3) -0.0022(2) 0.49434(17) 0.0332(6) Uani 1 1 d . . . . .
H48A H 0.732647 -0.000961 0.544918 0.040 Uiso 1 1 calc R U . . .
C49 C 0.7593(3) -0.0841(2) 0.46127(19) 0.0368(7) Uani 1 1 d . . . . .
H49A H 0.804990 -0.137468 0.489460 0.044 Uiso 1 1 calc R U . . .
C50 C 0.7353(3) -0.0885(2) 0.38532(19) 0.0348(6) Uani 1 1 d . . . . .
H50A H 0.762486 -0.145384 0.363873 0.042 Uiso 1 1 calc R U . . .
C51 C 0.6715(3) -0.0083(2) 0.34286(17) 0.0309(6) Uani 1 1 d . . . . .
H51A H 0.658104 -0.009946 0.291723 0.037 Uiso 1 1 calc R U . . .
C52 C 0.6261(3) 0.0765(2) 0.37593(17) 0.0273(6) Uani 1 1 d . . . . .
C53 C 0.2991(4) 0.4078(3) 0.7589(3) 0.0569(9) Uani 1 1 d . . . . .
C54 C 0.0005(5) 0.7676(4) 0.6874(3) 0.0785(13) Uani 1 1 d . . . . .
H54A H -0.059165 0.758601 0.740504 0.094 Uiso 1 1 calc R U . . .
H54B H 0.055159 0.831413 0.676036 0.094 Uiso 1 1 calc R U . . .
C55 C 0.0946(5) 0.6787(4) 0.6851(3) 0.0657(11) Uani 1 1 d . . . . .
H55A H 0.056736 0.618972 0.727422 0.079 Uiso 1 1 calc R U . . .
H55B H 0.186417 0.696494 0.691832 0.079 Uiso 1 1 calc R U . . .
C56 C 0.1020(4) 0.6572(3) 0.6028(2) 0.0522(9) Uani 1 1 d . . . . .
H56A H 0.196693 0.666444 0.571407 0.063 Uiso 1 1 calc R U . . .
H56B H 0.068513 0.587415 0.607345 0.063 Uiso 1 1 calc R U . . .
C57 C 0.0081(5) 0.7357(4) 0.5650(3) 0.0682(11) Uani 1 1 d . . . . .
H57A H 0.063100 0.792740 0.526970 0.082 Uiso 1 1 calc R U . . .
H57B H -0.048375 0.704372 0.536424 0.082 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
S1 O2 1.409(3) . ?
S1 O1 1.429(3) . ?
S1 O3 1.432(3) . ?
S1 C53 1.821(4) . ?
Cu1 N2 2.009(2) . ?
Cu1 N3 2.010(2) . ?
Cu1 N1 2.022(2) . ?
Cu1 N4 2.030(2) . ?
F1 C53 1.320(5) . ?
F2 C53 1.324(5) . ?
F3 C53 1.305(5) . ?
O4 C54 1.383(6) . ?
O4 C57 1.445(6) . ?
N1 C13 1.325(3) . ?
N1 C1 1.388(4) . ?
N2 C14 1.317(3) . ?
N2 C26 1.386(4) . ?
N3 C39 1.319(3) . ?
N3 C27 1.386(4) . ?
N4 C40 1.318(3) . ?
N4 C52 1.379(4) . ?
C1 C2 1.402(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.369(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.402(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.409(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.444(4) . ?
C7 C8 1.404(4) . ?
C7 C12 1.409(4) . ?
C8 C9 1.371(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.387(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.388(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.421(4) . ?
C11 C16 1.472(4) . ?
C12 C13 1.429(4) . ?
C13 C14 1.459(4) . ?
C14 C15 1.429(4) . ?
C15 C20 1.416(4) . ?
C15 C16 1.417(4) . ?
C16 C17 1.383(4) . ?
C17 C18 1.394(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.376(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.405(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.442(4) . ?
C21 C22 1.411(4) . ?
C21 C26 1.418(4) . ?
C22 C23 1.369(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.393(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.373(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.404(4) . ?
C25 H25A 0.9300 . ?
C27 C28 1.405(4) . ?
C27 C32 1.407(4) . ?
C28 C29 1.368(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.398(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.371(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.406(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.461(4) . ?
C33 C34 1.401(4) . ?
C33 C38 1.412(4) . ?
C34 C35 1.373(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.391(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.392(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.422(4) . ?
C37 C42 1.474(4) . ?
C38 C39 1.425(4) . ?
C39 C40 1.458(4) . ?
C40 C41 1.430(4) . ?
C41 C46 1.408(4) . ?
C41 C42 1.422(4) . ?
C42 C43 1.384(4) . ?
C43 C44 1.388(4) . ?
C43 H43A 0.9300 . ?
C44 C45 1.377(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.405(4) . ?
C45 H45A 0.9300 . ?
C46 C47 1.448(4) . ?
C47 C48 1.408(4) . ?
C47 C52 1.418(4) . ?
C48 C49 1.368(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.402(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.372(4) . ?
C50 H50A 0.9300 . ?
C51 C52 1.406(4) . ?
C51 H51A 0.9300 . ?
C54 C55 1.491(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.510(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.507(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 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
O2 S1 O1 115.58(18) . . ?
O2 S1 O3 114.1(2) . . ?
O1 S1 O3 113.61(18) . . ?
O2 S1 C53 104.9(2) . . ?
O1 S1 C53 104.73(18) . . ?
O3 S1 C53 101.98(18) . . ?
N2 Cu1 N3 127.12(9) . . ?
N2 Cu1 N1 81.36(8) . . ?
N3 Cu1 N1 130.30(9) . . ?
N2 Cu1 N4 125.69(8) . . ?
N3 Cu1 N4 81.28(9) . . ?
N1 Cu1 N4 116.98(9) . . ?
C54 O4 C57 105.4(3) . . ?
C13 N1 C1 118.9(2) . . ?
C13 N1 Cu1 112.24(16) . . ?
C1 N1 Cu1 127.89(17) . . ?
C14 N2 C26 118.9(2) . . ?
C14 N2 Cu1 113.47(17) . . ?
C26 N2 Cu1 127.67(17) . . ?
C39 N3 C27 118.7(2) . . ?
C39 N3 Cu1 113.19(18) . . ?
C27 N3 Cu1 127.73(16) . . ?
C40 N4 C52 119.5(2) . . ?
C40 N4 Cu1 112.48(18) . . ?
C52 N4 Cu1 127.97(17) . . ?
N1 C1 C2 118.0(2) . . ?
N1 C1 C6 121.7(2) . . ?
C2 C1 C6 120.3(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C7 123.2(2) . . ?
C1 C6 C7 118.8(2) . . ?
C8 C7 C12 118.3(3) . . ?
C8 C7 C6 123.4(3) . . ?
C12 C7 C6 118.3(2) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C12 117.5(2) . . ?
C10 C11 C16 122.4(2) . . ?
C12 C11 C16 120.0(2) . . ?
C7 C12 C11 121.6(2) . . ?
C7 C12 C13 118.3(2) . . ?
C11 C12 C13 120.2(2) . . ?
N1 C13 C12 123.9(2) . . ?
N1 C13 C14 116.4(2) . . ?
C12 C13 C14 119.7(2) . . ?
N2 C14 C15 124.4(2) . . ?
N2 C14 C13 115.9(2) . . ?
C15 C14 C13 119.7(2) . . ?
C20 C15 C16 121.3(2) . . ?
C20 C15 C14 118.0(2) . . ?
C16 C15 C14 120.7(2) . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 C11 122.6(2) . . ?
C15 C16 C11 119.3(2) . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 121.7(2) . . ?
C19 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C19 C20 C15 118.6(2) . . ?
C19 C20 C21 123.3(2) . . ?
C15 C20 C21 118.1(2) . . ?
C22 C21 C26 117.8(2) . . ?
C22 C21 C20 123.4(3) . . ?
C26 C21 C20 118.8(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
N2 C26 C25 118.0(2) . . ?
N2 C26 C21 121.7(2) . . ?
C25 C26 C21 120.3(2) . . ?
N3 C27 C28 117.7(2) . . ?
N3 C27 C32 122.2(2) . . ?
C28 C27 C32 120.0(3) . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C32 120.9(3) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C31 C32 C27 118.0(2) . . ?
C31 C32 C33 123.6(2) . . ?
C27 C32 C33 118.4(2) . . ?
C34 C33 C38 119.1(2) . . ?
C34 C33 C32 123.5(3) . . ?
C38 C33 C32 117.4(2) . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 122.0(3) . . ?
C34 C35 H35A 119.0 . . ?
C36 C35 H35A 119.0 . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C36 C37 C38 117.7(3) . . ?
C36 C37 C42 122.9(2) . . ?
C38 C37 C42 119.5(2) . . ?
C33 C38 C37 121.1(2) . . ?
C33 C38 C39 118.7(2) . . ?
C37 C38 C39 120.2(2) . . ?
N3 C39 C38 123.9(3) . . ?
N3 C39 C40 116.1(2) . . ?
C38 C39 C40 119.9(2) . . ?
N4 C40 C41 123.7(2) . . ?
N4 C40 C39 116.6(2) . . ?
C41 C40 C39 119.7(2) . . ?
C46 C41 C42 121.6(2) . . ?
C46 C41 C40 118.4(2) . . ?
C42 C41 C40 120.1(2) . . ?
C43 C42 C41 117.5(3) . . ?
C43 C42 C37 123.0(3) . . ?
C41 C42 C37 119.6(2) . . ?
C42 C43 C44 121.1(3) . . ?
C42 C43 H43A 119.4 . . ?
C44 C43 H43A 119.4 . . ?
C45 C44 C43 121.5(3) . . ?
C45 C44 H44A 119.2 . . ?
C43 C44 H44A 119.2 . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C45 C46 C41 118.5(3) . . ?
C45 C46 C47 123.5(3) . . ?
C41 C46 C47 118.0(2) . . ?
C48 C47 C52 117.5(2) . . ?
C48 C47 C46 123.7(2) . . ?
C52 C47 C46 118.8(2) . . ?
C49 C48 C47 121.5(3) . . ?
C49 C48 H48A 119.3 . . ?
C47 C48 H48A 119.3 . . ?
C48 C49 C50 120.7(3) . . ?
C48 C49 H49A 119.7 . . ?
C50 C49 H49A 119.7 . . ?
C51 C50 C49 119.5(3) . . ?
C51 C50 H50A 120.2 . . ?
C49 C50 H50A 120.2 . . ?
C50 C51 C52 120.6(3) . . ?
C50 C51 H51A 119.7 . . ?
C52 C51 H51A 119.7 . . ?
N4 C52 C51 118.4(2) . . ?
N4 C52 C47 121.4(2) . . ?
C51 C52 C47 120.2(3) . . ?
F3 C53 F1 105.3(4) . . ?
F3 C53 F2 109.7(4) . . ?
F1 C53 F2 106.2(3) . . ?
F3 C53 S1 111.5(3) . . ?
F1 C53 S1 113.2(3) . . ?
F2 C53 S1 110.6(3) . . ?
O4 C54 C55 108.4(4) . . ?
O4 C54 H54A 110.0 . . ?
C55 C54 H54A 110.0 . . ?
O4 C54 H54B 110.0 . . ?
C55 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
C54 C55 C56 104.8(4) . . ?
C54 C55 H55A 110.8 . . ?
C56 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
C56 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C57 C56 C55 103.8(3) . . ?
C57 C56 H56A 111.0 . . ?
C55 C56 H56A 111.0 . . ?
C57 C56 H56B 111.0 . . ?
C55 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
O4 C57 C56 106.9(3) . . ?
O4 C57 H57A 110.3 . . ?
C56 C57 H57A 110.3 . . ?
O4 C57 H57B 110.3 . . ?
C56 C57 H57B 110.3 . . ?
H57A C57 H57B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N1 C1 C2 -176.4(2) . . . . ?
Cu1 N1 C1 C2 15.9(3) . . . . ?
C13 N1 C1 C6 3.0(4) . . . . ?
Cu1 N1 C1 C6 -164.68(18) . . . . ?
N1 C1 C2 C3 -179.5(2) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C1 1.3(4) . . . . ?
C4 C5 C6 C7 -175.9(2) . . . . ?
N1 C1 C6 C5 178.2(2) . . . . ?
C2 C1 C6 C5 -2.4(4) . . . . ?
N1 C1 C6 C7 -4.5(4) . . . . ?
C2 C1 C6 C7 174.9(2) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C1 C6 C7 C8 -177.1(3) . . . . ?
C5 C6 C7 C12 179.2(2) . . . . ?
C1 C6 C7 C12 2.0(4) . . . . ?
C12 C7 C8 C9 0.4(4) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C9 C10 C11 C16 -178.9(3) . . . . ?
C8 C7 C12 C11 0.6(4) . . . . ?
C6 C7 C12 C11 -178.6(2) . . . . ?
C8 C7 C12 C13 -179.1(2) . . . . ?
C6 C7 C12 C13 1.7(4) . . . . ?
C10 C11 C12 C7 -1.3(4) . . . . ?
C16 C11 C12 C7 178.7(2) . . . . ?
C10 C11 C12 C13 178.4(2) . . . . ?
C16 C11 C12 C13 -1.6(4) . . . . ?
C1 N1 C13 C12 1.1(4) . . . . ?
Cu1 N1 C13 C12 170.6(2) . . . . ?
C1 N1 C13 C14 -178.3(2) . . . . ?
Cu1 N1 C13 C14 -8.8(3) . . . . ?
C7 C12 C13 N1 -3.4(4) . . . . ?
C11 C12 C13 N1 176.8(2) . . . . ?
C7 C12 C13 C14 176.0(2) . . . . ?
C11 C12 C13 C14 -3.8(4) . . . . ?
C26 N2 C14 C15 0.8(4) . . . . ?
Cu1 N2 C14 C15 -179.73(19) . . . . ?
C26 N2 C14 C13 -179.5(2) . . . . ?
Cu1 N2 C14 C13 -0.1(3) . . . . ?
N1 C13 C14 N2 6.2(3) . . . . ?
C12 C13 C14 N2 -173.3(2) . . . . ?
N1 C13 C14 C15 -174.2(2) . . . . ?
C12 C13 C14 C15 6.4(4) . . . . ?
N2 C14 C15 C20 -4.1(4) . . . . ?
C13 C14 C15 C20 176.3(2) . . . . ?
N2 C14 C15 C16 176.1(2) . . . . ?
C13 C14 C15 C16 -3.5(4) . . . . ?
C20 C15 C16 C17 -1.1(4) . . . . ?
C14 C15 C16 C17 178.7(2) . . . . ?
C20 C15 C16 C11 178.3(2) . . . . ?
C14 C15 C16 C11 -1.9(4) . . . . ?
C10 C11 C16 C17 3.8(4) . . . . ?
C12 C11 C16 C17 -176.1(2) . . . . ?
C10 C11 C16 C15 -175.5(2) . . . . ?
C12 C11 C16 C15 4.5(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C11 C16 C17 C18 -179.8(2) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 C15 -0.8(4) . . . . ?
C18 C19 C20 C21 177.1(2) . . . . ?
C16 C15 C20 C19 1.7(4) . . . . ?
C14 C15 C20 C19 -178.1(2) . . . . ?
C16 C15 C20 C21 -176.2(2) . . . . ?
C14 C15 C20 C21 3.9(4) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C15 C20 C21 C22 176.5(2) . . . . ?
C19 C20 C21 C26 -178.8(2) . . . . ?
C15 C20 C21 C26 -1.0(4) . . . . ?
C26 C21 C22 C23 0.4(4) . . . . ?
C20 C21 C22 C23 -177.1(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C14 N2 C26 C25 -177.5(2) . . . . ?
Cu1 N2 C26 C25 3.2(3) . . . . ?
C14 N2 C26 C21 2.4(4) . . . . ?
Cu1 N2 C26 C21 -176.92(18) . . . . ?
C24 C25 C26 N2 179.0(3) . . . . ?
C24 C25 C26 C21 -0.8(4) . . . . ?
C22 C21 C26 N2 -179.9(2) . . . . ?
C20 C21 C26 N2 -2.3(4) . . . . ?
C22 C21 C26 C25 -0.1(4) . . . . ?
C20 C21 C26 C25 177.6(2) . . . . ?
C39 N3 C27 C28 171.9(2) . . . . ?
Cu1 N3 C27 C28 -16.0(3) . . . . ?
C39 N3 C27 C32 -7.7(4) . . . . ?
Cu1 N3 C27 C32 164.46(19) . . . . ?
N3 C27 C28 C29 179.3(2) . . . . ?
C32 C27 C28 C29 -1.1(4) . . . . ?
C27 C28 C29 C30 -2.4(4) . . . . ?
C28 C29 C30 C31 2.5(4) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C31 C32 C27 -4.5(4) . . . . ?
C30 C31 C32 C33 173.6(2) . . . . ?
N3 C27 C32 C31 -175.9(2) . . . . ?
C28 C27 C32 C31 4.6(4) . . . . ?
N3 C27 C32 C33 5.9(4) . . . . ?
C28 C27 C32 C33 -173.7(2) . . . . ?
C31 C32 C33 C34 2.2(4) . . . . ?
C27 C32 C33 C34 -179.7(2) . . . . ?
C31 C32 C33 C38 -176.3(2) . . . . ?
C27 C32 C33 C38 1.9(4) . . . . ?
C38 C33 C34 C35 1.1(4) . . . . ?
C32 C33 C34 C35 -177.3(3) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C35 C36 C37 C38 -1.2(4) . . . . ?
C35 C36 C37 C42 179.7(3) . . . . ?
C34 C33 C38 C37 -3.0(4) . . . . ?
C32 C33 C38 C37 175.6(2) . . . . ?
C34 C33 C38 C39 174.0(2) . . . . ?
C32 C33 C38 C39 -7.4(4) . . . . ?
C36 C37 C38 C33 3.0(4) . . . . ?
C42 C37 C38 C33 -177.9(2) . . . . ?
C36 C37 C38 C39 -174.0(2) . . . . ?
C42 C37 C38 C39 5.2(4) . . . . ?
C27 N3 C39 C38 1.6(4) . . . . ?
Cu1 N3 C39 C38 -171.64(19) . . . . ?
C27 N3 C39 C40 -179.9(2) . . . . ?
Cu1 N3 C39 C40 6.9(3) . . . . ?
C33 C38 C39 N3 6.0(4) . . . . ?
C37 C38 C39 N3 -176.9(2) . . . . ?
C33 C38 C39 C40 -172.4(2) . . . . ?
C37 C38 C39 C40 4.6(4) . . . . ?
C52 N4 C40 C41 1.4(4) . . . . ?
Cu1 N4 C40 C41 -176.51(19) . . . . ?
C52 N4 C40 C39 -179.9(2) . . . . ?
Cu1 N4 C40 C39 2.1(3) . . . . ?
N3 C39 C40 N4 -6.2(3) . . . . ?
C38 C39 C40 N4 172.4(2) . . . . ?
N3 C39 C40 C41 172.5(2) . . . . ?
C38 C39 C40 C41 -8.9(4) . . . . ?
N4 C40 C41 C46 2.9(4) . . . . ?
C39 C40 C41 C46 -175.7(2) . . . . ?
N4 C40 C41 C42 -178.3(2) . . . . ?
C39 C40 C41 C42 3.1(4) . . . . ?
C46 C41 C42 C43 4.2(4) . . . . ?
C40 C41 C42 C43 -174.6(2) . . . . ?
C46 C41 C42 C37 -174.7(2) . . . . ?
C40 C41 C42 C37 6.6(4) . . . . ?
C36 C37 C42 C43 -10.6(4) . . . . ?
C38 C37 C42 C43 170.4(3) . . . . ?
C36 C37 C42 C41 168.2(3) . . . . ?
C38 C37 C42 C41 -10.8(4) . . . . ?
C41 C42 C43 C44 -1.9(4) . . . . ?
C37 C42 C43 C44 176.9(3) . . . . ?
C42 C43 C44 C45 -1.0(5) . . . . ?
C43 C44 C45 C46 1.8(5) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C44 C45 C46 C47 -178.8(3) . . . . ?
C42 C41 C46 C45 -3.4(4) . . . . ?
C40 C41 C46 C45 175.3(2) . . . . ?
C42 C41 C46 C47 175.8(2) . . . . ?
C40 C41 C46 C47 -5.4(4) . . . . ?
C45 C46 C47 C48 4.3(4) . . . . ?
C41 C46 C47 C48 -174.9(3) . . . . ?
C45 C46 C47 C52 -177.0(3) . . . . ?
C41 C46 C47 C52 3.8(4) . . . . ?
C52 C47 C48 C49 -1.1(4) . . . . ?
C46 C47 C48 C49 177.6(3) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
C48 C49 C50 C51 1.9(4) . . . . ?
C49 C50 C51 C52 -2.0(4) . . . . ?
C40 N4 C52 C51 175.2(2) . . . . ?
Cu1 N4 C52 C51 -7.2(4) . . . . ?
C40 N4 C52 C47 -3.2(4) . . . . ?
Cu1 N4 C52 C47 174.42(18) . . . . ?
C50 C51 C52 N4 -177.8(2) . . . . ?
C50 C51 C52 C47 0.6(4) . . . . ?
C48 C47 C52 N4 179.3(2) . . . . ?
C46 C47 C52 N4 0.5(4) . . . . ?
C48 C47 C52 C51 1.0(4) . . . . ?
C46 C47 C52 C51 -177.8(2) . . . . ?
O2 S1 C53 F3 52.0(4) . . . . ?
O1 S1 C53 F3 -70.2(4) . . . . ?
O3 S1 C53 F3 171.2(4) . . . . ?
O2 S1 C53 F1 -66.5(3) . . . . ?
O1 S1 C53 F1 171.3(3) . . . . ?
O3 S1 C53 F1 52.7(3) . . . . ?
O2 S1 C53 F2 174.4(3) . . . . ?
O1 S1 C53 F2 52.2(3) . . . . ?
O3 S1 C53 F2 -66.4(3) . . . . ?
C57 O4 C54 C55 -32.7(5) . . . . ?
O4 C54 C55 C56 20.8(5) . . . . ?
C54 C55 C56 C57 -0.9(5) . . . . ?
C54 O4 C57 C56 31.8(5) . . . . ?
C55 C56 C57 O4 -18.2(4) . . . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2127693'
loop_
_audit_author_name
_audit_author_address
'Xiao Xu'
;Renmin University of China
China
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_a                   
;
PROBLEM: Short Inter D...A Contact  O3W      ..O6W      .       2.39 Ang.  
RESPONSE: Due to the distribution disorder and/or possible intermolecular hydrogen bonding of solvent water molecules.
;
_vrf_PLAT722_a                   
;
PROBLEM: Angle   Calc      118.00, Rep      81(10) Dev...      37.00 Degree
RESPONSE: Due to the disorder of PF6- anions.
;
_vrf_PLAT090_a                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.49 Note  
RESPONSE: Due to the limited quality and twinning of the sample.
;
_vrf_PLAT109_a                   
;
PROBLEM: Twinning Matrix is inverted Laue group operation          ? Check 
RESPONSE: It is correct.
;
_vrf_PLAT342_a                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02229 Ang.  
RESPONSE: Due to the molecular disorder.
;
_vrf_PLAT926_a                   
;
PROBLEM: Reported and Calculated   R1 Differ by .........    -0.0063 Check 
RESPONSE: Due to the limited quality and twinning of the sample
;
_vrf_PLAT927_a                   
;
PROBLEM: Reported and Calculated  wR2 Differ by .........    -0.0204 Check 
RESPONSE: Due to the limited quality and twinning of the sample
;
_vrf_PLAT971_a                   
;
PROBLEM: Check Calcd Resid. Dens.  0.79A   From Ag1             2.62 eA-3  
RESPONSE: Due to the heavy atom effect of Ag.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H30 Ag F6 N4 O P'
_chemical_formula_weight         979.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   15.6299(6)
_cell_length_b                   56.8151(11)
_cell_length_c                   37.3175(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     33138.5(16)
_cell_formula_units_Z            32
_cell_measurement_temperature    169.98(13)
_cell_measurement_reflns_used    13162
_cell_measurement_theta_min      2.368
_cell_measurement_theta_max      62.499

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             15808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.901
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.90038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      169.98(13)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            88711
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_full        62.499
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13162
_reflns_number_gt                11020
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4588 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13162
_refine_ls_number_parameters     1224
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2342
_refine_ls_wR_factor_gt          0.2205
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.014
_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
Ag1 Ag 0.14224(8) 0.64138(2) 0.50873(3) 0.0554(3) Uani 1 1 d . . . . .
Ag2 Ag 0.64250(8) 0.62677(2) 0.49243(3) 0.0564(3) Uani 1 1 d . . . . .
P1 P 0.000000 0.500000 0.6514(2) 0.099(2) Uani 1 2 d DS TU P . .
P2 P 0.5441(3) 0.74270(7) 0.60698(13) 0.0696(11) Uani 1 1 d . . . . .
P3 P 0.500000 0.500000 0.6526(3) 0.095(6) Uani 0.66 2 d DS TU P A 1
P3A P 0.500000 0.500000 0.6591(14) 0.16(3) Uani 0.34 2 d DS TU P B 2
C1 C 0.2121(10) 0.6007(2) 0.4531(4) 0.048(3) Uani 1 1 d . . . . .
C2 C 0.2433(10) 0.5909(2) 0.4850(4) 0.052(3) Uani 1 1 d . . . . .
H2A H 0.239001 0.599329 0.506274 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2802(12) 0.5689(3) 0.4851(5) 0.070(5) Uani 1 1 d . . . . .
H3A H 0.297799 0.561870 0.506365 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2904(12) 0.5574(3) 0.4526(5) 0.064(4) Uani 1 1 d . . . . .
H4A H 0.316204 0.542675 0.452542 0.077 Uiso 1 1 calc R U . . .
C5 C 0.2652(11) 0.5665(3) 0.4216(4) 0.058(4) Uani 1 1 d . . . . .
H5A H 0.273713 0.558137 0.400465 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2250(10) 0.5892(2) 0.4204(4) 0.049(3) Uani 1 1 d . . . . .
C7 C 0.1541(10) 0.6222(2) 0.3908(4) 0.044(3) Uani 1 1 d . . . . .
C8 C 0.1945(11) 0.6003(2) 0.3884(4) 0.050(3) Uani 1 1 d . . . . .
C9 C 0.2041(10) 0.5900(3) 0.3532(4) 0.052(3) Uani 1 1 d . . . . .
H9A H 0.229794 0.575291 0.350691 0.063 Uiso 1 1 calc R U . . .
C10 C 0.1760(11) 0.6015(3) 0.3243(4) 0.061(4) Uani 1 1 d . . . . .
H10A H 0.183434 0.594721 0.301851 0.073 Uiso 1 1 calc R U . . .
C11 C 0.1359(12) 0.6233(3) 0.3265(6) 0.065(4) Uani 1 1 d . . . . .
H11A H 0.117052 0.630826 0.305824 0.078 Uiso 1 1 calc R U . . .
C12 C 0.1243(10) 0.6339(3) 0.3595(5) 0.052(4) Uani 1 1 d . . . . .
C13 C 0.1455(9) 0.6319(3) 0.4261(4) 0.046(3) Uani 1 1 d . . . . .
C14 C 0.0972(9) 0.6554(2) 0.4290(4) 0.044(3) Uani 1 1 d . . . . .
C15 C 0.0702(10) 0.6668(2) 0.3975(4) 0.049(3) Uani 1 1 d . . . . .
C16 C 0.0769(11) 0.6569(3) 0.3629(4) 0.053(3) Uani 1 1 d . . . . .
C17 C 0.0455(11) 0.6689(3) 0.3339(4) 0.062(4) Uani 1 1 d . . . . .
H17A H 0.050209 0.662373 0.311104 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0071(13) 0.6905(3) 0.3383(5) 0.071(5) Uani 1 1 d . . . . .
H18A H -0.011788 0.698604 0.318143 0.085 Uiso 1 1 calc R U . . .
C19 C -0.0041(11) 0.7003(3) 0.3711(5) 0.063(4) Uani 1 1 d . . . . .
H19A H -0.032438 0.714634 0.372821 0.076 Uiso 1 1 calc R U . . .
C20 C 0.0256(9) 0.6896(2) 0.4022(5) 0.054(3) Uani 1 1 d . . . . .
C21 C 0.0189(10) 0.6988(3) 0.4366(4) 0.056(4) Uani 1 1 d . . . . .
C22 C -0.0210(11) 0.7205(3) 0.4442(5) 0.064(4) Uani 1 1 d . . . . .
H22A H -0.043280 0.729395 0.425401 0.077 Uiso 1 1 calc R U . . .
C23 C -0.0277(11) 0.7287(3) 0.4781(5) 0.066(4) Uani 1 1 d . . . . .
H23A H -0.053941 0.743205 0.482015 0.080 Uiso 1 1 calc R U . . .
C24 C 0.0036(12) 0.7162(3) 0.5070(5) 0.067(4) Uani 1 1 d . . . . .
H24A H -0.002718 0.721887 0.530194 0.081 Uiso 1 1 calc R U . . .
C25 C 0.0450(9) 0.6947(3) 0.5006(4) 0.056(4) Uani 1 1 d . . . . .
H25A H 0.069012 0.686324 0.519578 0.067 Uiso 1 1 calc R U . . .
C26 C 0.0501(9) 0.6858(2) 0.4656(4) 0.048(3) Uani 1 1 d . . . . .
C27 C 0.2413(11) 0.6846(2) 0.5500(4) 0.054(3) Uani 1 1 d . . . . .
C28 C 0.2488(11) 0.6929(3) 0.5146(5) 0.065(4) Uani 1 1 d . . . . .
H28A H 0.230224 0.683724 0.495500 0.077 Uiso 1 1 calc R U . . .
C29 C 0.2834(10) 0.7145(3) 0.5086(5) 0.067(4) Uani 1 1 d . . . . .
H29A H 0.285824 0.720315 0.485297 0.080 Uiso 1 1 calc R U . . .
C30 C 0.3158(11) 0.7283(3) 0.5369(5) 0.066(4) Uani 1 1 d . . . . .
H30A H 0.341243 0.742777 0.532187 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3096(12) 0.7204(3) 0.5708(5) 0.064(4) Uani 1 1 d . . . . .
H31A H 0.330287 0.729781 0.589269 0.077 Uiso 1 1 calc R U . . .
C32 C 0.2727(11) 0.6981(3) 0.5797(4) 0.056(4) Uani 1 1 d . . . . .
C33 C 0.2620(11) 0.6889(3) 0.6153(4) 0.055(4) Uani 1 1 d . . . . .
C34 C 0.2954(14) 0.6998(3) 0.6451(4) 0.071(5) Uani 1 1 d . . . . .
H34A H 0.325058 0.713885 0.642122 0.085 Uiso 1 1 calc R U . . .
C35 C 0.2867(13) 0.6910(3) 0.6786(4) 0.071(5) Uani 1 1 d . . . . .
H35A H 0.306819 0.699290 0.698312 0.086 Uiso 1 1 calc R U . . .
C36 C 0.2473(13) 0.6692(3) 0.6831(4) 0.066(4) Uani 1 1 d . . . . .
H36A H 0.243580 0.662838 0.705966 0.079 Uiso 1 1 calc R U . . .
C37 C 0.2125(11) 0.6565(3) 0.6536(4) 0.053(3) Uani 1 1 d . . . . .
C38 C 0.2239(10) 0.6669(3) 0.6191(4) 0.052(3) Uani 1 1 d . . . . .
C39 C 0.1916(10) 0.6549(2) 0.5880(3) 0.047(3) Uani 1 1 d . . . . .
C40 C 0.1458(10) 0.6326(3) 0.5926(4) 0.050(4) Uani 1 1 d . . . . .
C41 C 0.1373(11) 0.6221(3) 0.6278(4) 0.052(4) Uani 1 1 d . . . . .
C42 C 0.1732(12) 0.6340(3) 0.6587(3) 0.055(4) Uani 1 1 d . . . . .
C43 C 0.1630(13) 0.6225(3) 0.6912(4) 0.070(5) Uani 1 1 d . . . . .
H43A H 0.184337 0.629550 0.711831 0.084 Uiso 1 1 calc R U . . .
C44 C 0.1218(12) 0.6008(3) 0.6940(4) 0.065(4) Uani 1 1 d . . . . .
H44A H 0.116569 0.593666 0.716394 0.078 Uiso 1 1 calc R U . . .
C45 C 0.0892(11) 0.5899(3) 0.6647(4) 0.064(4) Uani 1 1 d . . . . .
H45A H 0.061925 0.575397 0.667071 0.076 Uiso 1 1 calc R U . . .
C46 C 0.0964(11) 0.6003(3) 0.6308(4) 0.055(4) Uani 1 1 d . . . . .
C47 C 0.0657(11) 0.5894(3) 0.5979(5) 0.061(4) Uani 1 1 d . . . . .
C48 C 0.0235(12) 0.5672(3) 0.5985(6) 0.070(5) Uani 1 1 d . . . . .
H48A H 0.014536 0.559568 0.620189 0.085 Uiso 1 1 calc R U . . .
C49 C -0.0050(14) 0.5566(3) 0.5658(6) 0.078(5) Uani 1 1 d . . . . .
H49A H -0.029696 0.541723 0.565983 0.093 Uiso 1 1 calc R U . . .
C50 C 0.0047(13) 0.5688(3) 0.5341(5) 0.072(5) Uani 1 1 d . . . . .
H50A H -0.015431 0.562198 0.512964 0.086 Uiso 1 1 calc R U . . .
C51 C 0.0432(11) 0.5903(3) 0.5332(4) 0.061(4) Uani 1 1 d . . . . .
H51A H 0.048797 0.598117 0.511476 0.073 Uiso 1 1 calc R U . . .
C52 C 0.0751(10) 0.6009(3) 0.5654(4) 0.050(3) Uani 1 1 d . . . . .
C53 C 0.5465(11) 0.6704(3) 0.4517(5) 0.061(4) Uani 1 1 d . . . . .
C54 C 0.5271(11) 0.6771(3) 0.4869(4) 0.058(4) Uani 1 1 d . . . . .
H54A H 0.539382 0.666978 0.505804 0.069 Uiso 1 1 calc R U . . .
C55 C 0.4900(11) 0.6986(3) 0.4934(6) 0.068(4) Uani 1 1 d . . . . .
H55A H 0.477191 0.703108 0.516717 0.082 Uiso 1 1 calc R U . . .
C56 C 0.4720(11) 0.7132(3) 0.4658(6) 0.074(5) Uani 1 1 d . . . . .
H56A H 0.447578 0.727760 0.470876 0.089 Uiso 1 1 calc R U . . .
C57 C 0.4882(12) 0.7076(3) 0.4308(6) 0.068(4) Uani 1 1 d . . . . .
H57A H 0.475135 0.718216 0.412704 0.082 Uiso 1 1 calc R U . . .
C58 C 0.5245(10) 0.6857(3) 0.4223(5) 0.058(4) Uani 1 1 d . . . . .
C59 C 0.5389(11) 0.6775(3) 0.3878(4) 0.057(4) Uani 1 1 d . . . . .
C60 C 0.5140(12) 0.6901(3) 0.3558(5) 0.069(5) Uani 1 1 d . . . . .
H60A H 0.489534 0.704957 0.357479 0.083 Uiso 1 1 calc R U . . .
C61 C 0.5268(13) 0.6797(4) 0.3225(5) 0.074(5) Uani 1 1 d . . . . .
H61A H 0.508518 0.687819 0.302194 0.089 Uiso 1 1 calc R U . . .
C62 C 0.5642(14) 0.6587(3) 0.3181(5) 0.073(5) Uani 1 1 d . . . . .
H62A H 0.571474 0.652791 0.295033 0.088 Uiso 1 1 calc R U . . .
C63 C 0.5933(12) 0.6449(3) 0.3480(5) 0.060(4) Uani 1 1 d . . . . .
C64 C 0.5801(10) 0.6552(3) 0.3821(4) 0.050(3) Uani 1 1 d . . . . .
C65 C 0.6056(10) 0.6420(3) 0.4128(4) 0.050(3) Uani 1 1 d . . . . .
C66 C 0.6531(10) 0.6199(3) 0.4088(4) 0.050(3) Uani 1 1 d . . . . .
C67 C 0.6646(10) 0.6100(3) 0.3745(5) 0.055(4) Uani 1 1 d . . . . .
C68 C 0.6321(10) 0.6226(3) 0.3437(4) 0.051(4) Uani 1 1 d . . . . .
C69 C 0.6420(11) 0.6107(4) 0.3106(4) 0.061(4) Uani 1 1 d . . . . .
H69A H 0.621334 0.617935 0.290026 0.073 Uiso 1 1 calc R U . . .
C70 C 0.6789(13) 0.5899(4) 0.3074(5) 0.077(5) Uani 1 1 d . . . . .
H70A H 0.683128 0.583164 0.284821 0.092 Uiso 1 1 calc R U . . .
C71 C 0.7114(11) 0.5780(3) 0.3364(5) 0.067(4) Uani 1 1 d . . . . .
H71A H 0.737366 0.563370 0.333471 0.080 Uiso 1 1 calc R U . . .
C72 C 0.7045(11) 0.5882(3) 0.3705(5) 0.058(4) Uani 1 1 d . . . . .
C73 C 0.7390(10) 0.5769(3) 0.4038(5) 0.058(4) Uani 1 1 d . . . . .
C74 C 0.7820(13) 0.5554(3) 0.4029(5) 0.070(5) Uani 1 1 d . . . . .
H74A H 0.791005 0.547466 0.381479 0.085 Uiso 1 1 calc R U . . .
C75 C 0.8105(14) 0.5465(3) 0.4349(6) 0.077(5) Uani 1 1 d . . . . .
H75A H 0.839790 0.532215 0.434555 0.092 Uiso 1 1 calc R U . . .
C76 C 0.7984(14) 0.5574(3) 0.4671(5) 0.075(5) Uani 1 1 d . . . . .
H76A H 0.818559 0.550410 0.488039 0.090 Uiso 1 1 calc R U . . .
C77 C 0.7554(12) 0.5790(3) 0.4686(5) 0.064(4) Uani 1 1 d . . . . .
H77A H 0.746892 0.586537 0.490440 0.076 Uiso 1 1 calc R U . . .
C78 C 0.7253(10) 0.5891(2) 0.4364(4) 0.054(4) Uani 1 1 d . . . . .
C79 C 0.5620(12) 0.5876(3) 0.5473(4) 0.057(4) Uani 1 1 d . . . . .
C80 C 0.5396(12) 0.5772(3) 0.5138(5) 0.069(4) Uani 1 1 d . . . . .
H80A H 0.551687 0.584847 0.492295 0.083 Uiso 1 1 calc R U . . .
C81 C 0.4992(14) 0.5554(3) 0.5142(5) 0.075(5) Uani 1 1 d . . . . .
H81A H 0.485026 0.548179 0.492608 0.089 Uiso 1 1 calc R U . . .
C82 C 0.4799(13) 0.5443(3) 0.5457(5) 0.073(5) Uani 1 1 d . . . . .
H82A H 0.451381 0.529989 0.545149 0.088 Uiso 1 1 calc R U . . .
C83 C 0.5023(12) 0.5543(3) 0.5787(5) 0.063(4) Uani 1 1 d . . . . .
H83A H 0.490396 0.546386 0.600004 0.076 Uiso 1 1 calc R U . . .
C84 C 0.5440(10) 0.5767(3) 0.5793(4) 0.057(4) Uani 1 1 d . . . . .
C85 C 0.5694(11) 0.5878(3) 0.6120(4) 0.055(3) Uani 1 1 d . . . . .
C86 C 0.5545(11) 0.5782(3) 0.6465(4) 0.056(4) Uani 1 1 d . . . . .
H86A H 0.525338 0.563962 0.648509 0.067 Uiso 1 1 calc R U . . .
C87 C 0.5817(11) 0.5892(3) 0.6766(4) 0.059(4) Uani 1 1 d . . . . .
H87A H 0.573926 0.582119 0.698872 0.071 Uiso 1 1 calc R U . . .
C88 C 0.6217(12) 0.6113(3) 0.6743(5) 0.060(4) Uani 1 1 d . . . . .
H88A H 0.638207 0.618976 0.695201 0.072 Uiso 1 1 calc R U . . .
C89 C 0.6372(9) 0.6222(3) 0.6412(5) 0.051(4) Uani 1 1 d . . . . .
C90 C 0.6117(9) 0.6099(3) 0.6099(5) 0.050(3) Uani 1 1 d . . . . .
C91 C 0.6276(10) 0.6196(3) 0.5748(4) 0.047(3) Uani 1 1 d . . . . .
C92 C 0.6719(11) 0.6427(2) 0.5716(4) 0.049(3) Uani 1 1 d . . . . .
C93 C 0.6939(10) 0.6550(2) 0.6042(4) 0.051(3) Uani 1 1 d . . . . .
C94 C 0.6834(9) 0.6447(2) 0.6379(4) 0.047(3) Uani 1 1 d . . . . .
C95 C 0.7119(10) 0.6568(3) 0.6671(4) 0.049(3) Uani 1 1 d . . . . .
H95A H 0.704376 0.650107 0.689653 0.059 Uiso 1 1 calc R U . . .
C96 C 0.7523(11) 0.6790(3) 0.6648(5) 0.061(4) Uani 1 1 d . . . . .
H96A H 0.772503 0.686463 0.685233 0.074 Uiso 1 1 calc R U . . .
C97 C 0.7609(10) 0.6890(3) 0.6325(4) 0.050(3) Uani 1 1 d . . . . .
H97A H 0.786980 0.703655 0.630625 0.060 Uiso 1 1 calc R U . . .
C98 C 0.7303(9) 0.6775(3) 0.6009(4) 0.050(3) Uani 1 1 d . . . . .
C99 C 0.7431(10) 0.6873(2) 0.5650(4) 0.048(3) Uani 1 1 d . . . . .
C100 C 0.7757(11) 0.7105(3) 0.5582(5) 0.064(4) Uani 1 1 d . . . . .
H10B H 0.789079 0.720391 0.577275 0.076 Uiso 1 1 calc R U . . .
C101 C 0.7868(11) 0.7178(3) 0.5245(4) 0.062(4) Uani 1 1 d . . . . .
H10C H 0.808920 0.732723 0.520233 0.075 Uiso 1 1 calc R U . . .
C102 C 0.7656(10) 0.7032(3) 0.4952(5) 0.058(3) Uani 1 1 d . . . . .
H10D H 0.772401 0.708908 0.472038 0.069 Uiso 1 1 calc R U . . .
C103 C 0.7352(10) 0.6810(3) 0.5003(4) 0.056(4) Uani 1 1 d . . . . .
H10E H 0.723011 0.671411 0.480770 0.068 Uiso 1 1 calc R U . . .
C104 C 0.7225(10) 0.6726(3) 0.5358(4) 0.051(3) Uani 1 1 d . . . . .
N1 N 0.1719(9) 0.62219(19) 0.4559(3) 0.046(3) Uani 1 1 d . . . . .
N2 N 0.0898(8) 0.6644(2) 0.4614(3) 0.047(3) Uani 1 1 d . . . . .
N3 N 0.2037(8) 0.6631(2) 0.5554(3) 0.050(3) Uani 1 1 d . . . . .
N4 N 0.1139(9) 0.6224(2) 0.5636(4) 0.050(3) Uani 1 1 d . . . . .
N5 N 0.5852(8) 0.6497(2) 0.4457(4) 0.053(3) Uani 1 1 d . . . . .
N6 N 0.6823(9) 0.6097(2) 0.4382(3) 0.054(3) Uani 1 1 d . . . . .
N7 N 0.6037(8) 0.60924(19) 0.5445(3) 0.045(3) Uani 1 1 d . . . . .
N8 N 0.6863(8) 0.65096(19) 0.5399(2) 0.044(3) Uani 1 1 d . . . . .
F1 F 0.0474(19) 0.5246(3) 0.6521(8) 0.182(5) Uani 0.5 1 d D U P . .
F2 F -0.0888(12) 0.5132(5) 0.6504(8) 0.182(5) Uani 0.5 1 d D U P . .
F3 F 0.000000 0.500000 0.6091(4) 0.182(5) Uani 1 2 d DS TU P . .
F4 F 0.0888(12) 0.4868(5) 0.6504(8) 0.182(5) Uani 0.5 1 d D U P . .
F5 F 0.000000 0.500000 0.6934(4) 0.182(5) Uani 1 2 d DS TU P . .
F6 F -0.0474(19) 0.4754(3) 0.6521(8) 0.182(5) Uani 0.5 1 d D U P . .
F7 F 0.6195(10) 0.7278(2) 0.6224(5) 0.117(5) Uani 1 1 d . . . . .
F8 F 0.4684(9) 0.7579(2) 0.5911(4) 0.100(4) Uani 1 1 d . . . . .
F9 F 0.4998(10) 0.71920(17) 0.5938(4) 0.103(4) Uani 1 1 d . . . . .
F10 F 0.5907(11) 0.7446(2) 0.5689(4) 0.118(5) Uani 1 1 d . . . . .
F11 F 0.5879(8) 0.76637(17) 0.6199(4) 0.096(4) Uani 1 1 d . . . . .
F12 F 0.4928(9) 0.7413(2) 0.6434(3) 0.101(4) Uani 1 1 d . . . . .
F13 F 0.5277(15) 0.5001(4) 0.6126(4) 0.083(4) Uani 0.33 1 d D U P A 1
F13A F 0.537(4) 0.4943(14) 0.6208(16) 0.153(17) Uani 0.17 1 d D U P B 2
F14 F 0.5425(18) 0.4759(3) 0.6610(7) 0.083(4) Uani 0.33 1 d D U P A 1
F14A F 0.5916(18) 0.4991(15) 0.676(2) 0.153(17) Uani 0.17 1 d D U P B 2
F15 F 0.4176(13) 0.4843(4) 0.6393(7) 0.083(4) Uani 0.33 1 d D U P A 1
F15A F 0.487(5) 0.4730(4) 0.667(3) 0.153(17) Uani 0.17 1 d D U P B 2
F16 F 0.4379(17) 0.5223(3) 0.6436(7) 0.083(4) Uani 0.33 1 d D U P A 1
F16A F 0.4063(18) 0.5015(15) 0.643(2) 0.153(17) Uani 0.17 1 d D U P B 2
F17 F 0.5633(18) 0.5185(5) 0.6665(7) 0.083(4) Uani 0.33 1 d D U P A 1
F17A F 0.531(8) 0.5262(6) 0.655(3) 0.153(17) Uani 0.17 1 d D U P B 2
F18 F 0.4511(17) 0.5002(4) 0.6907(5) 0.083(4) Uani 0.33 1 d D U P A 1
F18A F 0.460(4) 0.5060(14) 0.6970(16) 0.153(17) Uani 0.17 1 d D U P B 2
O1W O 1.000000 0.500000 0.493(2) 0.23(4) Uani 0.5 2 d GS TU P . .
O2W O 0.8769(2) 0.49441(18) 0.4977(18) 0.22(6) Uani 0.25 1 d G U P . .
O3W O 0.3103(3) 0.5035(10) 0.507(3) 0.15(3) Uani 0.25 1 d G U P . .
O4W O 0.659(3) 0.7632(7) 0.6985(14) 0.094(16) Uani 0.25 1 d G U P C 1
O4WA O 0.759(3) 0.7529(6) 0.6742(15) 0.29(7) Uani 0.25 1 d G U P D 2
O5W O 0.844(5) 0.4981(15) 0.558(2) 0.21(3) Uani 0.5 1 d . U P . .
O6W O 0.325(4) 0.4905(11) 0.5676(18) 0.101(17) Uani 0.25 1 d . U P . .


_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
Ag1 N1 2.299(11) . ?
Ag1 N3 2.339(11) . ?
Ag1 N2 2.346(12) . ?
Ag1 N4 2.355(13) . ?
Ag2 N7 2.267(12) . ?
Ag2 N6 2.327(12) . ?
Ag2 N8 2.344(10) . ?
Ag2 N5 2.355(13) . ?
P1 F5 1.568(13) . ?
P1 F4 1.577(13) 2_565 ?
P1 F2 1.577(13) 2_565 ?
P1 F4 1.577(13) . ?
P1 F2 1.577(13) . ?
P1 F3 1.578(13) . ?
P1 F1 1.581(13) . ?
P1 F6 1.581(13) . ?
P1 F6 1.582(13) 2_565 ?
P1 F1 1.582(13) 2_565 ?
P2 F7 1.561(16) . ?
P2 F12 1.579(12) . ?
P2 F9 1.581(11) . ?
P2 F8 1.582(14) . ?
P2 F11 1.585(11) . ?
P2 F10 1.600(15) . ?
P3 F17 1.535(13) . ?
P3 F17 1.535(12) 2_665 ?
P3 F13 1.555(12) . ?
P3 F13 1.555(12) 2_665 ?
P3 F14 1.555(12) . ?
P3 F14 1.555(12) 2_665 ?
P3 F18 1.614(12) 2_665 ?
P3 F18 1.614(12) . ?
P3 F16 1.629(13) . ?
P3 F16 1.629(13) 2_665 ?
P3 F15 1.644(12) 2_665 ?
P3 F15 1.644(12) . ?
P3A F14A 1.572(14) 2_665 ?
P3A F14A 1.572(14) . ?
P3A F17A 1.573(14) . ?
P3A F13A 1.573(13) 2_665 ?
P3A F17A 1.573(14) 2_665 ?
P3A F13A 1.573(13) . ?
P3A F15A 1.573(14) 2_665 ?
P3A F15A 1.573(14) . ?
P3A F18A 1.585(13) 2_665 ?
P3A F18A 1.585(13) . ?
P3A F16A 1.588(14) . ?
P3A F16A 1.589(14) 2_665 ?
C1 N1 1.377(19) . ?
C1 C6 1.40(2) . ?
C1 C2 1.40(2) . ?
C2 C3 1.38(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.38(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.33(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.43(2) . ?
C5 H5A 0.9300 . ?
C6 C8 1.43(2) . ?
C7 C8 1.40(2) . ?
C7 C12 1.42(2) . ?
C7 C13 1.43(2) . ?
C8 C9 1.45(2) . ?
C9 C10 1.34(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.39(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.38(3) . ?
C11 H11A 0.9300 . ?
C12 C16 1.51(2) . ?
C13 N1 1.31(2) . ?
C13 C14 1.54(2) . ?
C14 N2 1.32(2) . ?
C14 C15 1.41(2) . ?
C15 C16 1.41(2) . ?
C15 C20 1.48(2) . ?
C16 C17 1.37(2) . ?
C17 C18 1.38(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.36(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.39(2) . ?
C19 H19A 0.9300 . ?
C20 C21 1.39(2) . ?
C21 C26 1.40(2) . ?
C21 C22 1.41(2) . ?
C22 C23 1.35(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.38(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.40(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.40(2) . ?
C25 H25A 0.9300 . ?
C26 N2 1.371(19) . ?
C27 N3 1.37(2) . ?
C27 C28 1.41(2) . ?
C27 C32 1.43(2) . ?
C28 C29 1.36(2) . ?
C28 H28A 0.9300 . ?
C29 C30 1.41(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.35(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.43(2) . ?
C31 H31A 0.9300 . ?
C32 C33 1.44(2) . ?
C33 C34 1.38(2) . ?
C33 C38 1.39(2) . ?
C34 C35 1.35(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.39(3) . ?
C35 H35A 0.9300 . ?
C36 C37 1.43(2) . ?
C36 H36A 0.9300 . ?
C37 C38 1.43(2) . ?
C37 C42 1.43(2) . ?
C38 C39 1.44(2) . ?
C39 N3 1.317(18) . ?
C39 C40 1.47(2) . ?
C40 N4 1.33(2) . ?
C40 C41 1.45(2) . ?
C41 C46 1.40(3) . ?
C41 C42 1.45(2) . ?
C42 C43 1.39(2) . ?
C43 C44 1.40(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.36(3) . ?
C44 H44A 0.9300 . ?
C45 C46 1.40(2) . ?
C45 H45A 0.9300 . ?
C46 C47 1.46(3) . ?
C47 C52 1.39(2) . ?
C47 C48 1.42(2) . ?
C48 C49 1.43(3) . ?
C48 H48A 0.9300 . ?
C49 C50 1.38(3) . ?
C49 H49A 0.9300 . ?
C50 C51 1.36(3) . ?
C50 H50A 0.9300 . ?
C51 C52 1.43(2) . ?
C51 H51A 0.9300 . ?
C52 N4 1.36(2) . ?
C53 N5 1.34(2) . ?
C53 C54 1.40(2) . ?
C53 C58 1.44(2) . ?
C54 C55 1.38(2) . ?
C54 H54A 0.9300 . ?
C55 C56 1.35(3) . ?
C55 H55A 0.9300 . ?
C56 C57 1.37(3) . ?
C56 H56A 0.9300 . ?
C57 C58 1.40(2) . ?
C57 H57A 0.9300 . ?
C58 C59 1.39(2) . ?
C59 C64 1.44(2) . ?
C59 C60 1.44(2) . ?
C60 C61 1.39(3) . ?
C60 H60A 0.9300 . ?
C61 C62 1.34(3) . ?
C61 H61A 0.9300 . ?
C62 C63 1.43(2) . ?
C62 H62A 0.9300 . ?
C63 C64 1.42(2) . ?
C63 C68 1.42(3) . ?
C64 C65 1.42(2) . ?
C65 N5 1.34(2) . ?
C65 C66 1.47(2) . ?
C66 N6 1.32(2) . ?
C66 C67 1.41(2) . ?
C67 C72 1.40(2) . ?
C67 C68 1.45(2) . ?
C68 C69 1.41(2) . ?
C69 C70 1.32(3) . ?
C69 H69A 0.9300 . ?
C70 C71 1.37(3) . ?
C70 H70A 0.9300 . ?
C71 C72 1.40(2) . ?
C71 H71A 0.9300 . ?
C72 C73 1.50(2) . ?
C73 C74 1.39(2) . ?
C73 C78 1.42(2) . ?
C74 C75 1.37(3) . ?
C74 H74A 0.9300 . ?
C75 C76 1.37(3) . ?
C75 H75A 0.9300 . ?
C76 C77 1.40(2) . ?
C76 H76A 0.9300 . ?
C77 C78 1.41(2) . ?
C77 H77A 0.9300 . ?
C78 N6 1.349(19) . ?
C79 C84 1.37(2) . ?
C79 N7 1.395(19) . ?
C79 C80 1.43(2) . ?
C80 C81 1.39(2) . ?
C80 H80A 0.9300 . ?
C81 C82 1.37(3) . ?
C81 H81A 0.9300 . ?
C82 C83 1.40(3) . ?
C82 H82A 0.9300 . ?
C83 C84 1.43(2) . ?
C83 H83A 0.9300 . ?
C84 C85 1.43(2) . ?
C85 C86 1.42(2) . ?
C85 C90 1.42(2) . ?
C86 C87 1.36(2) . ?
C86 H86A 0.9300 . ?
C87 C88 1.41(2) . ?
C87 H87A 0.9300 . ?
C88 C89 1.40(3) . ?
C88 H88A 0.9300 . ?
C89 C90 1.42(2) . ?
C89 C94 1.48(2) . ?
C90 C91 1.44(2) . ?
C91 N7 1.33(2) . ?
C91 C92 1.49(2) . ?
C92 N8 1.291(19) . ?
C92 C93 1.45(2) . ?
C93 C94 1.39(2) . ?
C93 C98 1.40(2) . ?
C94 C95 1.36(2) . ?
C95 C96 1.41(2) . ?
C95 H95A 0.9300 . ?
C96 C97 1.34(2) . ?
C96 H96A 0.9300 . ?
C97 C98 1.43(2) . ?
C97 H97A 0.9300 . ?
C98 C99 1.46(2) . ?
C99 C104 1.41(2) . ?
C99 C100 1.44(2) . ?
C100 C101 1.34(2) . ?
C100 H10B 0.9300 . ?
C101 C102 1.41(2) . ?
C101 H10C 0.9300 . ?
C102 C103 1.36(2) . ?
C102 H10D 0.9300 . ?
C103 C104 1.42(2) . ?
C103 H10E 0.9300 . ?
C104 N8 1.362(19) . ?
F1 F6 0.00(8) 2_565 ?
F2 F4 0.00(8) 2_565 ?
F13 F13 0.87(5) 2_665 ?
F13 F15 1.59(4) 2_665 ?
F13A F16A 1.23(11) 2_665 ?
F13A F13A 1.32(12) 2_665 ?
F14 F16 0.72(3) 2_665 ?
F14 F17 1.70(4) 2_665 ?
F14 F18 1.76(4) 2_665 ?
F14A F18A 1.15(11) 2_665 ?
F14A F16A 1.26(11) 2_665 ?
F15 F17 1.07(4) 2_665 ?
F15A F17A 0.51(13) 2_665 ?
F17 F18 1.41(4) 2_665 ?
F18 F18 1.53(5) 2_665 ?
F18A F18A 1.44(13) 2_665 ?

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
N1 Ag1 N3 143.6(5) . . ?
N1 Ag1 N2 71.9(4) . . ?
N3 Ag1 N2 114.2(4) . . ?
N1 Ag1 N4 124.5(4) . . ?
N3 Ag1 N4 70.8(5) . . ?
N2 Ag1 N4 147.5(4) . . ?
N7 Ag2 N6 129.3(4) . . ?
N7 Ag2 N8 71.8(4) . . ?
N6 Ag2 N8 145.4(4) . . ?
N7 Ag2 N5 141.0(5) . . ?
N6 Ag2 N5 71.9(5) . . ?
N8 Ag2 N5 110.2(4) . . ?
F5 P1 F4 91.3(11) . 2_565 ?
F5 P1 F2 91.3(11) . 2_565 ?
F4 P1 F2 177.3(14) 2_565 2_565 ?
F5 P1 F4 91.3(11) . . ?
F4 P1 F4 177(2) 2_565 . ?
F2 P1 F4 0(2) 2_565 . ?
F5 P1 F2 91.3(11) . . ?
F4 P1 F2 0(2) 2_565 . ?
F2 P1 F2 177(2) 2_565 . ?
F4 P1 F2 177.4(14) . . ?
F5 P1 F3 180.0 . . ?
F4 P1 F3 88.7(11) 2_565 . ?
F2 P1 F3 88.7(11) 2_565 . ?
F4 P1 F3 88.7(11) . . ?
F2 P1 F3 88.7(11) . . ?
F5 P1 F1 89.1(10) . . ?
F4 P1 F1 89.7(14) 2_565 . ?
F2 P1 F1 90.4(14) 2_565 . ?
F4 P1 F1 90.4(14) . . ?
F2 P1 F1 89.7(14) . . ?
F3 P1 F1 90.9(10) . . ?
F5 P1 F6 89.1(10) . . ?
F4 P1 F6 90.4(14) 2_565 . ?
F2 P1 F6 89.7(14) 2_565 . ?
F4 P1 F6 89.7(14) . . ?
F2 P1 F6 90.4(14) . . ?
F3 P1 F6 90.9(10) . . ?
F1 P1 F6 178.2(13) . . ?
F5 P1 F6 89.1(10) . 2_565 ?
F4 P1 F6 89.7(14) 2_565 2_565 ?
F2 P1 F6 90.4(14) 2_565 2_565 ?
F4 P1 F6 90.4(14) . 2_565 ?
F2 P1 F6 89.7(14) . 2_565 ?
F3 P1 F6 90.9(10) . 2_565 ?
F1 P1 F6 0(2) . 2_565 ?
F6 P1 F6 178(2) . 2_565 ?
F5 P1 F1 89.1(10) . 2_565 ?
F4 P1 F1 90.4(14) 2_565 2_565 ?
F2 P1 F1 89.7(14) 2_565 2_565 ?
F4 P1 F1 89.7(14) . 2_565 ?
F2 P1 F1 90.4(14) . 2_565 ?
F3 P1 F1 90.9(10) . 2_565 ?
F1 P1 F1 178(2) . 2_565 ?
F6 P1 F1 0(2) . 2_565 ?
F6 P1 F1 178.2(13) 2_565 2_565 ?
F7 P2 F12 92.2(9) . . ?
F7 P2 F9 89.3(8) . . ?
F12 P2 F9 90.1(7) . . ?
F7 P2 F8 179.4(10) . . ?
F12 P2 F8 88.3(8) . . ?
F9 P2 F8 91.1(8) . . ?
F7 P2 F11 91.2(8) . . ?
F12 P2 F11 90.0(8) . . ?
F9 P2 F11 179.5(9) . . ?
F8 P2 F11 88.5(7) . . ?
F7 P2 F10 91.2(10) . . ?
F12 P2 F10 176.5(10) . . ?
F9 P2 F10 88.9(8) . . ?
F8 P2 F10 88.3(9) . . ?
F11 P2 F10 90.9(8) . . ?
F17 P3 F17 141(2) . 2_665 ?
F17 P3 F13 98.2(12) . . ?
F17 P3 F13 120.3(16) 2_665 . ?
F17 P3 F13 120.3(16) . 2_665 ?
F17 P3 F13 98.2(12) 2_665 2_665 ?
F13 P3 F13 32.3(19) . 2_665 ?
F17 P3 F14 105.1(18) . . ?
F17 P3 F14 66.6(17) 2_665 . ?
F13 P3 F14 94.3(10) . . ?
F13 P3 F14 108.1(15) 2_665 . ?
F17 P3 F14 66.6(17) . 2_665 ?
F17 P3 F14 105.1(18) 2_665 2_665 ?
F13 P3 F14 108.1(15) . 2_665 ?
F13 P3 F14 94.4(10) 2_665 2_665 ?
F14 P3 F14 156.8(19) . 2_665 ?
F17 P3 F18 53.3(16) . 2_665 ?
F17 P3 F18 90.2(12) 2_665 2_665 ?
F13 P3 F18 135.6(15) . 2_665 ?
F13 P3 F18 167.9(13) 2_665 2_665 ?
F14 P3 F18 67.4(15) . 2_665 ?
F14 P3 F18 91.8(11) 2_665 2_665 ?
F17 P3 F18 90.2(12) . . ?
F17 P3 F18 53.3(16) 2_665 . ?
F13 P3 F18 167.9(13) . . ?
F13 P3 F18 135.6(15) 2_665 . ?
F14 P3 F18 91.8(11) . . ?
F14 P3 F18 67.4(15) 2_665 . ?
F18 P3 F18 57(2) 2_665 . ?
F17 P3 F16 85.4(17) . . ?
F17 P3 F16 102.6(17) 2_665 . ?
F13 P3 F16 88.1(10) . . ?
F13 P3 F16 68.8(14) 2_665 . ?
F14 P3 F16 168.6(15) . . ?
F14 P3 F16 26.1(12) 2_665 . ?
F18 P3 F16 117.9(15) 2_665 . ?
F18 P3 F16 83.9(11) . . ?
F17 P3 F16 102.6(17) . 2_665 ?
F17 P3 F16 85.4(17) 2_665 2_665 ?
F13 P3 F16 68.8(14) . 2_665 ?
F13 P3 F16 88.1(10) 2_665 2_665 ?
F14 P3 F16 26.1(12) . 2_665 ?
F14 P3 F16 168.6(15) 2_665 2_665 ?
F18 P3 F16 83.9(11) 2_665 2_665 ?
F18 P3 F16 117.9(15) . 2_665 ?
F16 P3 F16 156.3(18) . 2_665 ?
F17 P3 F15 39.1(13) . 2_665 ?
F17 P3 F15 168.4(16) 2_665 2_665 ?
F13 P3 F15 59.4(15) . 2_665 ?
F13 P3 F15 86.0(11) 2_665 2_665 ?
F14 P3 F15 101.8(12) . 2_665 ?
F14 P3 F15 85.2(12) 2_665 2_665 ?
F18 P3 F15 84.1(11) 2_665 2_665 ?
F18 P3 F15 129.3(15) . 2_665 ?
F16 P3 F15 89.0(12) . 2_665 ?
F16 P3 F15 83.9(12) 2_665 2_665 ?
F17 P3 F15 168.4(16) . . ?
F17 P3 F15 39.1(13) 2_665 . ?
F13 P3 F15 86.0(11) . . ?
F13 P3 F15 59.4(15) 2_665 . ?
F14 P3 F15 85.2(12) . . ?
F14 P3 F15 101.8(12) 2_665 . ?
F18 P3 F15 129.3(15) 2_665 . ?
F18 P3 F15 84.1(11) . . ?
F16 P3 F15 83.9(12) . . ?
F16 P3 F15 89.0(12) 2_665 . ?
F15 P3 F15 144.9(18) 2_665 . ?
F14A P3A F14A 132(5) 2_665 . ?
F14A P3A F17A 107(5) 2_665 . ?
F14A P3A F17A 78(6) . . ?
F14A P3A F13A 135(4) 2_665 . ?
F14A P3A F13A 92.0(12) . . ?
F17A P3A F13A 90.3(15) . . ?
F13A P3A F13A 49(5) 2_665 . ?
F17A P3A F13A 81(7) 2_665 . ?
F14A P3A F15A 81(3) 2_665 . ?
F14A P3A F15A 90.6(17) . . ?
F17A P3A F15A 168(6) . . ?
F13A P3A F15A 109(5) 2_665 . ?
F17A P3A F15A 19(5) 2_665 . ?
F13A P3A F15A 90.6(15) . . ?
F15A P3A F15A 159(6) 2_665 . ?
F14A P3A F18A 90.2(14) 2_665 2_665 ?
F14A P3A F18A 43(4) . 2_665 ?
F17A P3A F18A 99(7) . 2_665 ?
F13A P3A F18A 177.7(17) 2_665 2_665 ?
F17A P3A F18A 89.7(15) 2_665 2_665 ?
F13A P3A F18A 128(5) . 2_665 ?
F15A P3A F18A 89.9(15) 2_665 2_665 ?
F15A P3A F18A 71(5) . 2_665 ?
F14A P3A F18A 43(4) 2_665 . ?
F14A P3A F18A 90.2(14) . . ?
F17A P3A F18A 89.7(15) . . ?
F13A P3A F18A 128(5) 2_665 . ?
F17A P3A F18A 99(7) 2_665 . ?
F13A P3A F18A 177.7(16) . . ?
F15A P3A F18A 71(5) 2_665 . ?
F15A P3A F18A 89.9(15) . . ?
F18A P3A F18A 54(5) 2_665 . ?
F14A P3A F16A 47(4) 2_665 . ?
F14A P3A F16A 177.9(19) . . ?
F17A P3A F16A 101(6) . . ?
F13A P3A F16A 46(4) 2_665 . ?
F17A P3A F16A 75(5) 2_665 . ?
F13A P3A F16A 89.9(12) . . ?
F15A P3A F16A 98(3) 2_665 . ?
F15A P3A F16A 90.4(17) . . ?
F18A P3A F16A 136(4) 2_665 . ?
F18A P3A F16A 87.9(14) . . ?
N1 C1 C6 123.2(13) . . ?
N1 C1 C2 116.5(12) . . ?
C6 C1 C2 120.3(13) . . ?
C3 C2 C1 120.6(13) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 118.2(15) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C5 C4 C3 123.1(15) . . ?
C5 C4 H4A 118.4 . . ?
C3 C4 H4A 118.4 . . ?
C4 C5 C6 120.5(14) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C8 118.1(13) . . ?
C1 C6 C5 117.1(14) . . ?
C8 C6 C5 124.7(13) . . ?
C8 C7 C12 120.7(13) . . ?
C8 C7 C13 116.4(13) . . ?
C12 C7 C13 122.9(13) . . ?
C7 C8 C6 119.4(12) . . ?
C7 C8 C9 117.8(13) . . ?
C6 C8 C9 122.8(13) . . ?
C10 C9 C8 119.9(14) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 122.5(15) . . ?
C9 C10 H10A 118.7 . . ?
C11 C10 H10A 118.7 . . ?
C12 C11 C10 119.9(18) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 119.2(16) . . ?
C11 C12 C16 121.1(16) . . ?
C7 C12 C16 119.7(13) . . ?
N1 C13 C7 125.9(14) . . ?
N1 C13 C14 117.5(13) . . ?
C7 C13 C14 116.5(13) . . ?
N2 C14 C15 124.1(13) . . ?
N2 C14 C13 116.4(13) . . ?
C15 C14 C13 119.4(13) . . ?
C14 C15 C16 123.8(13) . . ?
C14 C15 C20 116.5(13) . . ?
C16 C15 C20 119.5(13) . . ?
C17 C16 C15 119.9(14) . . ?
C17 C16 C12 122.6(14) . . ?
C15 C16 C12 117.3(13) . . ?
C16 C17 C18 120.3(15) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C19 C18 C17 122.0(16) . . ?
C19 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
C18 C19 C20 122.1(15) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C21 C20 C19 125.5(14) . . ?
C21 C20 C15 118.3(13) . . ?
C19 C20 C15 116.1(14) . . ?
C20 C21 C26 119.3(14) . . ?
C20 C21 C22 123.2(14) . . ?
C26 C21 C22 117.5(15) . . ?
C23 C22 C21 121.6(16) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C24 121.6(15) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C23 C24 C25 118.7(15) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
C24 C25 C26 119.8(15) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
N2 C26 C21 122.5(13) . . ?
N2 C26 C25 116.8(13) . . ?
C21 C26 C25 120.7(13) . . ?
N3 C27 C28 118.1(13) . . ?
N3 C27 C32 120.8(13) . . ?
C28 C27 C32 121.1(14) . . ?
C29 C28 C27 119.4(17) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C30 121.4(17) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C31 C30 C29 119.5(16) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C32 122.9(16) . . ?
C30 C31 H31A 118.6 . . ?
C32 C31 H31A 118.6 . . ?
C31 C32 C27 115.7(14) . . ?
C31 C32 C33 125.8(14) . . ?
C27 C32 C33 118.5(14) . . ?
C34 C33 C38 119.0(15) . . ?
C34 C33 C32 122.5(16) . . ?
C38 C33 C32 118.3(13) . . ?
C35 C34 C33 122.6(18) . . ?
C35 C34 H34A 118.7 . . ?
C33 C34 H34A 118.7 . . ?
C34 C35 C36 119.1(16) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
C35 C36 C37 121.8(14) . . ?
C35 C36 H36A 119.1 . . ?
C37 C36 H36A 119.1 . . ?
C36 C37 C38 116.0(14) . . ?
C36 C37 C42 121.0(13) . . ?
C38 C37 C42 122.9(13) . . ?
C33 C38 C37 121.3(14) . . ?
C33 C38 C39 119.5(13) . . ?
C37 C38 C39 119.1(14) . . ?
N3 C39 C38 122.1(13) . . ?
N3 C39 C40 118.7(12) . . ?
C38 C39 C40 119.3(12) . . ?
N4 C40 C41 121.6(16) . . ?
N4 C40 C39 117.9(13) . . ?
C41 C40 C39 120.5(14) . . ?
C46 C41 C40 118.8(15) . . ?
C46 C41 C42 121.7(13) . . ?
C40 C41 C42 119.5(15) . . ?
C43 C42 C37 125.9(15) . . ?
C43 C42 C41 115.6(17) . . ?
C37 C42 C41 118.5(13) . . ?
C42 C43 C44 122.4(17) . . ?
C42 C43 H43A 118.8 . . ?
C44 C43 H43A 118.8 . . ?
C45 C44 C43 121.0(14) . . ?
C45 C44 H44A 119.5 . . ?
C43 C44 H44A 119.5 . . ?
C44 C45 C46 120.2(17) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C41 C46 C45 119.1(16) . . ?
C41 C46 C47 117.2(13) . . ?
C45 C46 C47 123.6(16) . . ?
C52 C47 C48 118.8(18) . . ?
C52 C47 C46 120.2(15) . . ?
C48 C47 C46 121.0(15) . . ?
C47 C48 C49 120.2(17) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
C50 C49 C48 119.0(17) . . ?
C50 C49 H49A 120.5 . . ?
C48 C49 H49A 120.5 . . ?
C51 C50 C49 121.4(17) . . ?
C51 C50 H50A 119.3 . . ?
C49 C50 H50A 119.3 . . ?
C50 C51 C52 120.8(15) . . ?
C50 C51 H51A 119.6 . . ?
C52 C51 H51A 119.6 . . ?
N4 C52 C47 120.8(15) . . ?
N4 C52 C51 119.5(13) . . ?
C47 C52 C51 119.7(15) . . ?
N5 C53 C54 119.5(15) . . ?
N5 C53 C58 120.6(15) . . ?
C54 C53 C58 119.8(15) . . ?
C55 C54 C53 119.9(16) . . ?
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
C56 C55 C54 120.0(19) . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C55 C56 C57 123.0(17) . . ?
C55 C56 H56A 118.5 . . ?
C57 C56 H56A 118.5 . . ?
C56 C57 C58 119.8(17) . . ?
C56 C57 H57A 120.1 . . ?
C58 C57 H57A 120.1 . . ?
C59 C58 C57 124.8(15) . . ?
C59 C58 C53 117.8(14) . . ?
C57 C58 C53 117.4(17) . . ?
C58 C59 C64 120.2(13) . . ?
C58 C59 C60 124.0(16) . . ?
C64 C59 C60 115.8(15) . . ?
C61 C60 C59 119.5(18) . . ?
C61 C60 H60A 120.3 . . ?
C59 C60 H60A 120.3 . . ?
C62 C61 C60 123.3(16) . . ?
C62 C61 H61A 118.4 . . ?
C60 C61 H61A 118.4 . . ?
C61 C62 C63 121.9(17) . . ?
C61 C62 H62A 119.0 . . ?
C63 C62 H62A 119.0 . . ?
C64 C63 C68 122.2(15) . . ?
C64 C63 C62 115.4(15) . . ?
C68 C63 C62 122.4(16) . . ?
C63 C64 C65 117.8(14) . . ?
C63 C64 C59 124.0(14) . . ?
C65 C64 C59 118.1(14) . . ?
N5 C65 C64 119.8(15) . . ?
N5 C65 C66 119.6(13) . . ?
C64 C65 C66 120.6(14) . . ?
N6 C66 C67 122.2(15) . . ?
N6 C66 C65 117.8(14) . . ?
C67 C66 C65 120.0(14) . . ?
C72 C67 C66 120.7(16) . . ?
C72 C67 C68 120.6(16) . . ?
C66 C67 C68 118.7(15) . . ?
C69 C68 C63 124.9(16) . . ?
C69 C68 C67 114.9(16) . . ?
C63 C68 C67 120.2(14) . . ?
C70 C69 C68 123.6(17) . . ?
C70 C69 H69A 118.2 . . ?
C68 C69 H69A 118.2 . . ?
C69 C70 C71 122.2(17) . . ?
C69 C70 H70A 118.9 . . ?
C71 C70 H70A 118.9 . . ?
C70 C71 C72 118.8(17) . . ?
C70 C71 H71A 120.6 . . ?
C72 C71 H71A 120.6 . . ?
C67 C72 C71 119.9(16) . . ?
C67 C72 C73 116.9(15) . . ?
C71 C72 C73 123.2(15) . . ?
C74 C73 C78 121.5(15) . . ?
C74 C73 C72 122.0(15) . . ?
C78 C73 C72 116.5(14) . . ?
C75 C74 C73 117.6(15) . . ?
C75 C74 H74A 121.2 . . ?
C73 C74 H74A 121.2 . . ?
C76 C75 C74 123.5(16) . . ?
C76 C75 H75A 118.2 . . ?
C74 C75 H75A 118.2 . . ?
C75 C76 C77 119.9(17) . . ?
C75 C76 H76A 120.0 . . ?
C77 C76 H76A 120.0 . . ?
C76 C77 C78 118.9(16) . . ?
C76 C77 H77A 120.6 . . ?
C78 C77 H77A 120.6 . . ?
N6 C78 C77 118.5(14) . . ?
N6 C78 C73 122.9(14) . . ?
C77 C78 C73 118.6(14) . . ?
C84 C79 N7 123.8(14) . . ?
C84 C79 C80 121.7(14) . . ?
N7 C79 C80 114.4(13) . . ?
C81 C80 C79 118.0(16) . . ?
C81 C80 H80A 121.0 . . ?
C79 C80 H80A 121.0 . . ?
C82 C81 C80 121.2(17) . . ?
C82 C81 H81A 119.4 . . ?
C80 C81 H81A 119.4 . . ?
C81 C82 C83 121.2(15) . . ?
C81 C82 H82A 119.4 . . ?
C83 C82 H82A 119.4 . . ?
C82 C83 C84 119.0(15) . . ?
C82 C83 H83A 120.5 . . ?
C84 C83 H83A 120.5 . . ?
C79 C84 C85 119.1(14) . . ?
C79 C84 C83 118.8(14) . . ?
C85 C84 C83 122.1(14) . . ?
C86 C85 C90 117.8(15) . . ?
C86 C85 C84 124.1(15) . . ?
C90 C85 C84 118.2(14) . . ?
C87 C86 C85 121.6(15) . . ?
C87 C86 H86A 119.2 . . ?
C85 C86 H86A 119.2 . . ?
C86 C87 C88 120.0(14) . . ?
C86 C87 H87A 120.0 . . ?
C88 C87 H87A 120.0 . . ?
C89 C88 C87 121.6(16) . . ?
C89 C88 H88A 119.2 . . ?
C87 C88 H88A 119.2 . . ?
C88 C89 C90 117.4(15) . . ?
C88 C89 C94 122.6(16) . . ?
C90 C89 C94 119.9(15) . . ?
C89 C90 C85 121.5(15) . . ?
C89 C90 C91 120.7(14) . . ?
C85 C90 C91 117.8(14) . . ?
N7 C91 C90 123.8(14) . . ?
N7 C91 C92 116.9(13) . . ?
C90 C91 C92 119.3(14) . . ?
N8 C92 C93 123.8(13) . . ?
N8 C92 C91 118.3(13) . . ?
C93 C92 C91 117.8(13) . . ?
C94 C93 C98 120.6(13) . . ?
C94 C93 C92 122.2(13) . . ?
C98 C93 C92 117.2(13) . . ?
C95 C94 C93 118.3(13) . . ?
C95 C94 C89 122.0(14) . . ?
C93 C94 C89 119.6(14) . . ?
C94 C95 C96 123.0(14) . . ?
C94 C95 H95A 118.5 . . ?
C96 C95 H95A 118.5 . . ?
C97 C96 C95 118.7(14) . . ?
C97 C96 H96A 120.6 . . ?
C95 C96 H96A 120.6 . . ?
C96 C97 C98 120.9(14) . . ?
C96 C97 H97A 119.6 . . ?
C98 C97 H97A 119.6 . . ?
C93 C98 C97 118.5(14) . . ?
C93 C98 C99 118.9(13) . . ?
C97 C98 C99 122.3(14) . . ?
C104 C99 C100 119.3(14) . . ?
C104 C99 C98 116.8(13) . . ?
C100 C99 C98 123.9(13) . . ?
C101 C100 C99 119.7(15) . . ?
C101 C100 H10B 120.2 . . ?
C99 C100 H10B 120.2 . . ?
C100 C101 C102 121.1(15) . . ?
C100 C101 H10C 119.4 . . ?
C102 C101 H10C 119.4 . . ?
C103 C102 C101 121.2(15) . . ?
C103 C102 H10D 119.4 . . ?
C101 C102 H10D 119.4 . . ?
C102 C103 C104 119.3(14) . . ?
C102 C103 H10E 120.4 . . ?
C104 C103 H10E 120.4 . . ?
N8 C104 C99 122.9(13) . . ?
N8 C104 C103 117.6(12) . . ?
C99 C104 C103 119.3(14) . . ?
C13 N1 C1 116.9(12) . . ?
C13 N1 Ag1 117.7(10) . . ?
C1 N1 Ag1 125.3(8) . . ?
C14 N2 C26 119.2(12) . . ?
C14 N2 Ag1 116.3(9) . . ?
C26 N2 Ag1 124.4(9) . . ?
C39 N3 C27 120.6(11) . . ?
C39 N3 Ag1 116.5(10) . . ?
C27 N3 Ag1 122.5(9) . . ?
C40 N4 C52 121.3(13) . . ?
C40 N4 Ag1 116.0(10) . . ?
C52 N4 Ag1 122.3(10) . . ?
C53 N5 C65 123.1(14) . . ?
C53 N5 Ag2 122.2(11) . . ?
C65 N5 Ag2 114.0(10) . . ?
C66 N6 C78 120.7(13) . . ?
C66 N6 Ag2 116.5(10) . . ?
C78 N6 Ag2 122.5(10) . . ?
C91 N7 C79 117.3(13) . . ?
C91 N7 Ag2 117.4(9) . . ?
C79 N7 Ag2 125.1(9) . . ?
C92 N8 C104 120.1(11) . . ?
C92 N8 Ag2 115.4(9) . . ?
C104 N8 Ag2 124.5(8) . . ?
F6 F1 P1 125(10) 2_565 . ?
F4 F2 P1 81(10) 2_565 . ?
F2 F4 P1 77(10) 2_565 . ?
F1 F6 P1 124(10) 2_565 . ?
F13 F13 P3 73.8(9) 2_665 . ?
F13 F13 F15 123(3) 2_665 2_665 ?
P3 F13 F15 63.1(9) . 2_665 ?
F16A F13A P3A 68(2) 2_665 . ?
F13A F13A P3A 65(2) 2_665 . ?
F16 F14 P3 82.7(17) 2_665 . ?
F16 F14 F17 120(3) 2_665 2_665 ?
P3 F14 F17 56.1(10) . 2_665 ?
F16 F14 F18 115(3) 2_665 2_665 ?
P3 F14 F18 57.9(10) . 2_665 ?
F17 F14 F18 80.4(16) 2_665 2_665 ?
F18A F14A P3A 69(2) 2_665 . ?
F16A F14A P3A 67(2) 2_665 . ?
F17 F15 F13 122.0(16) 2_665 2_665 ?
F17 F15 P3 65.0(11) 2_665 . ?
F13 F15 P3 57.5(9) 2_665 . ?
F17A F15A P3A 81(3) 2_665 . ?
F14 F16 P3 71.2(15) 2_665 . ?
F13A F16A P3A 66(2) 2_665 . ?
F14A F16A P3A 66(2) 2_665 . ?
F15 F17 F18 123(3) 2_665 2_665 ?
F15 F17 P3 76.0(13) 2_665 . ?
F18 F17 P3 66.2(12) 2_665 . ?
F15 F17 F14 101(2) 2_665 2_665 ?
F18 F17 F14 94(2) 2_665 2_665 ?
P3 F17 F14 57.2(10) . 2_665 ?
F15A F17A P3A 81(3) 2_665 . ?
F17 F18 F18 99(2) 2_665 2_665 ?
F17 F18 P3 60.5(9) 2_665 . ?
F18 F18 P3 61.7(11) 2_665 . ?
F17 F18 F14 100.8(15) 2_665 2_665 ?
F18 F18 F14 87.4(18) 2_665 2_665 ?
P3 F18 F14 54.7(8) . 2_665 ?
F14A F18A F18A 119(7) 2_665 2_665 ?
F14A F18A P3A 68(2) 2_665 . ?
F18A F18A P3A 63(3) 2_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 176.4(15) . . . . ?
C6 C1 C2 C3 -6(2) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
N1 C1 C6 C8 0(2) . . . . ?
C2 C1 C6 C8 -177.9(14) . . . . ?
N1 C1 C6 C5 -177.9(15) . . . . ?
C2 C1 C6 C5 4(2) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C4 C5 C6 C8 -179.1(17) . . . . ?
C12 C7 C8 C6 179.0(14) . . . . ?
C13 C7 C8 C6 0(2) . . . . ?
C12 C7 C8 C9 -1(2) . . . . ?
C13 C7 C8 C9 179.8(13) . . . . ?
C1 C6 C8 C7 1(2) . . . . ?
C5 C6 C8 C7 178.1(15) . . . . ?
C1 C6 C8 C9 -179.7(14) . . . . ?
C5 C6 C8 C9 -2(2) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C6 C8 C9 C10 -178.5(15) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C9 C10 C11 C12 0(3) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C10 C11 C12 C16 -176.7(15) . . . . ?
C8 C7 C12 C11 0(2) . . . . ?
C13 C7 C12 C11 179.4(15) . . . . ?
C8 C7 C12 C16 177.0(14) . . . . ?
C13 C7 C12 C16 -4(2) . . . . ?
C8 C7 C13 N1 0(2) . . . . ?
C12 C7 C13 N1 -179.6(15) . . . . ?
C8 C7 C13 C14 -177.1(13) . . . . ?
C12 C7 C13 C14 3(2) . . . . ?
N1 C13 C14 N2 3.1(19) . . . . ?
C7 C13 C14 N2 -179.6(12) . . . . ?
N1 C13 C14 C15 177.9(13) . . . . ?
C7 C13 C14 C15 -4.8(19) . . . . ?
N2 C14 C15 C16 -178.8(14) . . . . ?
C13 C14 C15 C16 7(2) . . . . ?
N2 C14 C15 C20 -5(2) . . . . ?
C13 C14 C15 C20 -178.8(12) . . . . ?
C14 C15 C16 C17 177.0(15) . . . . ?
C20 C15 C16 C17 3(2) . . . . ?
C14 C15 C16 C12 -7(2) . . . . ?
C20 C15 C16 C12 179.1(13) . . . . ?
C11 C12 C16 C17 -2(2) . . . . ?
C7 C12 C16 C17 -179.1(15) . . . . ?
C11 C12 C16 C15 -178.1(15) . . . . ?
C7 C12 C16 C15 5(2) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C12 C16 C17 C18 -176.3(15) . . . . ?
C16 C17 C18 C19 -2(3) . . . . ?
C17 C18 C19 C20 3(3) . . . . ?
C18 C19 C20 C21 178.0(17) . . . . ?
C18 C19 C20 C15 0(2) . . . . ?
C14 C15 C20 C21 5(2) . . . . ?
C16 C15 C20 C21 179.1(14) . . . . ?
C14 C15 C20 C19 -177.3(14) . . . . ?
C16 C15 C20 C19 -3(2) . . . . ?
C19 C20 C21 C26 178.5(15) . . . . ?
C15 C20 C21 C26 -4(2) . . . . ?
C19 C20 C21 C22 1(3) . . . . ?
C15 C20 C21 C22 178.9(15) . . . . ?
C20 C21 C22 C23 178.8(16) . . . . ?
C26 C21 C22 C23 1(3) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
C20 C21 C26 N2 2(2) . . . . ?
C22 C21 C26 N2 179.8(14) . . . . ?
C20 C21 C26 C25 179.4(14) . . . . ?
C22 C21 C26 C25 -3(2) . . . . ?
C24 C25 C26 N2 -178.6(14) . . . . ?
C24 C25 C26 C21 4(2) . . . . ?
N3 C27 C28 C29 178.0(15) . . . . ?
C32 C27 C28 C29 -2(3) . . . . ?
C27 C28 C29 C30 3(3) . . . . ?
C28 C29 C30 C31 -2(3) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C30 C31 C32 C27 -1(2) . . . . ?
C30 C31 C32 C33 -178.3(17) . . . . ?
N3 C27 C32 C31 -179.3(14) . . . . ?
C28 C27 C32 C31 1(2) . . . . ?
N3 C27 C32 C33 -1(2) . . . . ?
C28 C27 C32 C33 179.1(15) . . . . ?
C31 C32 C33 C34 -7(3) . . . . ?
C27 C32 C33 C34 175.3(16) . . . . ?
C31 C32 C33 C38 179.4(16) . . . . ?
C27 C32 C33 C38 2(2) . . . . ?
C38 C33 C34 C35 -5(3) . . . . ?
C32 C33 C34 C35 -178.9(17) . . . . ?
C33 C34 C35 C36 4(3) . . . . ?
C34 C35 C36 C37 -3(3) . . . . ?
C35 C36 C37 C38 3(3) . . . . ?
C35 C36 C37 C42 179.1(17) . . . . ?
C34 C33 C38 C37 5(2) . . . . ?
C32 C33 C38 C37 179.1(14) . . . . ?
C34 C33 C38 C39 -177.8(15) . . . . ?
C32 C33 C38 C39 -4(2) . . . . ?
C36 C37 C38 C33 -4(2) . . . . ?
C42 C37 C38 C33 179.7(15) . . . . ?
C36 C37 C38 C39 179.1(15) . . . . ?
C42 C37 C38 C39 3(2) . . . . ?
C33 C38 C39 N3 6(2) . . . . ?
C37 C38 C39 N3 -176.7(14) . . . . ?
C33 C38 C39 C40 -175.5(14) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
N3 C39 C40 N4 -4(2) . . . . ?
C38 C39 C40 N4 177.5(13) . . . . ?
N3 C39 C40 C41 174.8(13) . . . . ?
C38 C39 C40 C41 -3(2) . . . . ?
N4 C40 C41 C46 2(2) . . . . ?
C39 C40 C41 C46 -177.4(14) . . . . ?
N4 C40 C41 C42 -179.8(14) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C36 C37 C42 C43 1(3) . . . . ?
C38 C37 C42 C43 177.5(17) . . . . ?
C36 C37 C42 C41 178.8(15) . . . . ?
C38 C37 C42 C41 -5(2) . . . . ?
C46 C41 C42 C43 -1(2) . . . . ?
C40 C41 C42 C43 -179.3(15) . . . . ?
C46 C41 C42 C37 -178.5(15) . . . . ?
C40 C41 C42 C37 3(2) . . . . ?
C37 C42 C43 C44 178.2(17) . . . . ?
C41 C42 C43 C44 1(3) . . . . ?
C42 C43 C44 C45 0(3) . . . . ?
C43 C44 C45 C46 0(3) . . . . ?
C40 C41 C46 C45 179.0(14) . . . . ?
C42 C41 C46 C45 1(2) . . . . ?
C40 C41 C46 C47 1(2) . . . . ?
C42 C41 C46 C47 -177.6(14) . . . . ?
C44 C45 C46 C41 0(3) . . . . ?
C44 C45 C46 C47 177.9(16) . . . . ?
C41 C46 C47 C52 -2(2) . . . . ?
C45 C46 C47 C52 179.9(16) . . . . ?
C41 C46 C47 C48 179.7(15) . . . . ?
C45 C46 C47 C48 2(3) . . . . ?
C52 C47 C48 C49 3(3) . . . . ?
C46 C47 C48 C49 -179.0(17) . . . . ?
C47 C48 C49 C50 -4(3) . . . . ?
C48 C49 C50 C51 2(3) . . . . ?
C49 C50 C51 C52 0(3) . . . . ?
C48 C47 C52 N4 179.0(15) . . . . ?
C46 C47 C52 N4 1(2) . . . . ?
C48 C47 C52 C51 0(2) . . . . ?
C46 C47 C52 C51 -178.8(15) . . . . ?
C50 C51 C52 N4 179.5(16) . . . . ?
C50 C51 C52 C47 -1(3) . . . . ?
N5 C53 C54 C55 177.8(15) . . . . ?
C58 C53 C54 C55 -2(2) . . . . ?
C53 C54 C55 C56 0(3) . . . . ?
C54 C55 C56 C57 1(3) . . . . ?
C55 C56 C57 C58 0(3) . . . . ?
C56 C57 C58 C59 176.0(17) . . . . ?
C56 C57 C58 C53 -3(3) . . . . ?
N5 C53 C58 C59 5(2) . . . . ?
C54 C53 C58 C59 -175.2(15) . . . . ?
N5 C53 C58 C57 -176.7(15) . . . . ?
C54 C53 C58 C57 3(2) . . . . ?
C57 C58 C59 C64 177.2(16) . . . . ?
C53 C58 C59 C64 -4(2) . . . . ?
C57 C58 C59 C60 -4(3) . . . . ?
C53 C58 C59 C60 175.0(15) . . . . ?
C58 C59 C60 C61 -176.2(16) . . . . ?
C64 C59 C60 C61 3(2) . . . . ?
C59 C60 C61 C62 -2(3) . . . . ?
C60 C61 C62 C63 1(3) . . . . ?
C61 C62 C63 C64 0(3) . . . . ?
C61 C62 C63 C68 179.4(18) . . . . ?
C68 C63 C64 C65 -1(2) . . . . ?
C62 C63 C64 C65 178.3(15) . . . . ?
C68 C63 C64 C59 -178.2(15) . . . . ?
C62 C63 C64 C59 1(2) . . . . ?
C58 C59 C64 C63 176.5(15) . . . . ?
C60 C59 C64 C63 -3(2) . . . . ?
C58 C59 C64 C65 0(2) . . . . ?
C60 C59 C64 C65 -179.7(14) . . . . ?
C63 C64 C65 N5 -172.0(14) . . . . ?
C59 C64 C65 N5 5(2) . . . . ?
C63 C64 C65 C66 7(2) . . . . ?
C59 C64 C65 C66 -175.7(14) . . . . ?
N5 C65 C66 N6 -7(2) . . . . ?
C64 C65 C66 N6 173.5(14) . . . . ?
N5 C65 C66 C67 171.3(14) . . . . ?
C64 C65 C66 C67 -8(2) . . . . ?
N6 C66 C67 C72 3(2) . . . . ?
C65 C66 C67 C72 -175.4(15) . . . . ?
N6 C66 C67 C68 -178.9(14) . . . . ?
C65 C66 C67 C68 3(2) . . . . ?
C64 C63 C68 C69 175.6(16) . . . . ?
C62 C63 C68 C69 -4(3) . . . . ?
C64 C63 C68 C67 -4(2) . . . . ?
C62 C63 C68 C67 176.5(16) . . . . ?
C72 C67 C68 C69 2(2) . . . . ?
C66 C67 C68 C69 -176.5(14) . . . . ?
C72 C67 C68 C63 -178.8(15) . . . . ?
C66 C67 C68 C63 3(2) . . . . ?
C63 C68 C69 C70 179.6(17) . . . . ?
C67 C68 C69 C70 -1(2) . . . . ?
C68 C69 C70 C71 0(3) . . . . ?
C69 C70 C71 C72 0(3) . . . . ?
C66 C67 C72 C71 176.6(15) . . . . ?
C68 C67 C72 C71 -2(2) . . . . ?
C66 C67 C72 C73 -4(2) . . . . ?
C68 C67 C72 C73 177.9(14) . . . . ?
C70 C71 C72 C67 1(3) . . . . ?
C70 C71 C72 C73 -178.9(16) . . . . ?
C67 C72 C73 C74 -178.2(15) . . . . ?
C71 C72 C73 C74 1(3) . . . . ?
C67 C72 C73 C78 2(2) . . . . ?
C71 C72 C73 C78 -178.6(16) . . . . ?
C78 C73 C74 C75 0(3) . . . . ?
C72 C73 C74 C75 -179.6(16) . . . . ?
C73 C74 C75 C76 1(3) . . . . ?
C74 C75 C76 C77 -1(3) . . . . ?
C75 C76 C77 C78 0(3) . . . . ?
C76 C77 C78 N6 178.4(16) . . . . ?
C76 C77 C78 C73 1(3) . . . . ?
C74 C73 C78 N6 -178.5(16) . . . . ?
C72 C73 C78 N6 1(2) . . . . ?
C74 C73 C78 C77 -1(2) . . . . ?
C72 C73 C78 C77 179.0(15) . . . . ?
C84 C79 C80 C81 -1(3) . . . . ?
N7 C79 C80 C81 178.8(16) . . . . ?
C79 C80 C81 C82 1(3) . . . . ?
C80 C81 C82 C83 -2(3) . . . . ?
C81 C82 C83 C84 2(3) . . . . ?
N7 C79 C84 C85 -1(3) . . . . ?
C80 C79 C84 C85 178.9(16) . . . . ?
N7 C79 C84 C83 -178.7(16) . . . . ?
C80 C79 C84 C83 1(3) . . . . ?
C82 C83 C84 C79 -1(3) . . . . ?
C82 C83 C84 C85 -179.4(17) . . . . ?
C79 C84 C85 C86 -179.8(16) . . . . ?
C83 C84 C85 C86 -2(3) . . . . ?
C79 C84 C85 C90 1(2) . . . . ?
C83 C84 C85 C90 178.9(16) . . . . ?
C90 C85 C86 C87 -2(2) . . . . ?
C84 C85 C86 C87 178.6(16) . . . . ?
C85 C86 C87 C88 4(3) . . . . ?
C86 C87 C88 C89 -2(3) . . . . ?
C87 C88 C89 C90 -1(2) . . . . ?
C87 C88 C89 C94 -176.4(15) . . . . ?
C88 C89 C90 C85 2(2) . . . . ?
C94 C89 C90 C85 178.0(13) . . . . ?
C88 C89 C90 C91 -178.2(14) . . . . ?
C94 C89 C90 C91 -2(2) . . . . ?
C86 C85 C90 C89 -1(2) . . . . ?
C84 C85 C90 C89 178.6(14) . . . . ?
C86 C85 C90 C91 179.4(14) . . . . ?
C84 C85 C90 C91 -1(2) . . . . ?
C89 C90 C91 N7 -178.4(14) . . . . ?
C85 C90 C91 N7 1(2) . . . . ?
C89 C90 C91 C92 0(2) . . . . ?
C85 C90 C91 C92 180.0(14) . . . . ?
N7 C91 C92 N8 -2(2) . . . . ?
C90 C91 C92 N8 179.3(14) . . . . ?
N7 C91 C92 C93 176.4(13) . . . . ?
C90 C91 C92 C93 -2(2) . . . . ?
N8 C92 C93 C94 -174.9(15) . . . . ?
C91 C92 C93 C94 7(2) . . . . ?
N8 C92 C93 C98 2(2) . . . . ?
C91 C92 C93 C98 -175.8(14) . . . . ?
C98 C93 C94 C95 -2(2) . . . . ?
C92 C93 C94 C95 175.1(15) . . . . ?
C98 C93 C94 C89 173.8(13) . . . . ?
C92 C93 C94 C89 -9(2) . . . . ?
C88 C89 C94 C95 -2(2) . . . . ?
C90 C89 C94 C95 -177.6(14) . . . . ?
C88 C89 C94 C93 -177.7(14) . . . . ?
C90 C89 C94 C93 7(2) . . . . ?
C93 C94 C95 C96 -1(2) . . . . ?
C89 C94 C95 C96 -176.6(14) . . . . ?
C94 C95 C96 C97 2(2) . . . . ?
C95 C96 C97 C98 0(2) . . . . ?
C94 C93 C98 C97 4(2) . . . . ?
C92 C93 C98 C97 -173.7(13) . . . . ?
C94 C93 C98 C99 177.8(13) . . . . ?
C92 C93 C98 C99 0(2) . . . . ?
C96 C97 C98 C93 -2(2) . . . . ?
C96 C97 C98 C99 -176.3(14) . . . . ?
C93 C98 C99 C104 -4(2) . . . . ?
C97 C98 C99 C104 170.2(14) . . . . ?
C93 C98 C99 C100 176.8(15) . . . . ?
C97 C98 C99 C100 -9(2) . . . . ?
C104 C99 C100 C101 -1(2) . . . . ?
C98 C99 C100 C101 178.8(15) . . . . ?
C99 C100 C101 C102 1(3) . . . . ?
C100 C101 C102 C103 -2(3) . . . . ?
C101 C102 C103 C104 2(2) . . . . ?
C100 C99 C104 N8 -175.7(14) . . . . ?
C98 C99 C104 N8 5(2) . . . . ?
C100 C99 C104 C103 1(2) . . . . ?
C98 C99 C104 C103 -178.7(13) . . . . ?
C102 C103 C104 N8 175.3(14) . . . . ?
C102 C103 C104 C99 -1(2) . . . . ?
C7 C13 N1 C1 0(2) . . . . ?
C14 C13 N1 C1 177.5(12) . . . . ?
C7 C13 N1 Ag1 -176.8(11) . . . . ?
C14 C13 N1 Ag1 0.2(17) . . . . ?
C6 C1 N1 C13 0(2) . . . . ?
C2 C1 N1 C13 177.4(14) . . . . ?
C6 C1 N1 Ag1 176.8(11) . . . . ?
C2 C1 N1 Ag1 -5.5(19) . . . . ?
C15 C14 N2 C26 3(2) . . . . ?
C13 C14 N2 C26 177.6(12) . . . . ?
C15 C14 N2 Ag1 -179.2(11) . . . . ?
C13 C14 N2 Ag1 -4.7(15) . . . . ?
C21 C26 N2 C14 -2(2) . . . . ?
C25 C26 N2 C14 -179.2(13) . . . . ?
C21 C26 N2 Ag1 -179.3(11) . . . . ?
C25 C26 N2 Ag1 3.3(18) . . . . ?
C38 C39 N3 C27 -6(2) . . . . ?
C40 C39 N3 C27 175.8(13) . . . . ?
C38 C39 N3 Ag1 -178.3(11) . . . . ?
C40 C39 N3 Ag1 3.5(17) . . . . ?
C28 C27 N3 C39 -176.9(15) . . . . ?
C32 C27 N3 C39 4(2) . . . . ?
C28 C27 N3 Ag1 -5(2) . . . . ?
C32 C27 N3 Ag1 175.4(11) . . . . ?
C41 C40 N4 C52 -3(2) . . . . ?
C39 C40 N4 C52 176.0(13) . . . . ?
C41 C40 N4 Ag1 -176.4(11) . . . . ?
C39 C40 N4 Ag1 2.7(17) . . . . ?
C47 C52 N4 C40 2(2) . . . . ?
C51 C52 N4 C40 -178.6(14) . . . . ?
C47 C52 N4 Ag1 174.8(11) . . . . ?
C51 C52 N4 Ag1 -6(2) . . . . ?
C54 C53 N5 C65 179.8(15) . . . . ?
C58 C53 N5 C65 0(2) . . . . ?
C54 C53 N5 Ag2 -10(2) . . . . ?
C58 C53 N5 Ag2 170.0(11) . . . . ?
C64 C65 N5 C53 -5(2) . . . . ?
C66 C65 N5 C53 175.8(14) . . . . ?
C64 C65 N5 Ag2 -175.6(11) . . . . ?
C66 C65 N5 Ag2 5.0(17) . . . . ?
C67 C66 N6 C78 1(2) . . . . ?
C65 C66 N6 C78 178.9(14) . . . . ?
C67 C66 N6 Ag2 -173.1(12) . . . . ?
C65 C66 N6 Ag2 5.3(18) . . . . ?
C77 C78 N6 C66 179.7(15) . . . . ?
C73 C78 N6 C66 -3(2) . . . . ?
C77 C78 N6 Ag2 -7(2) . . . . ?
C73 C78 N6 Ag2 170.5(11) . . . . ?
C90 C91 N7 C79 -1(2) . . . . ?
C92 C91 N7 C79 -179.8(14) . . . . ?
C90 C91 N7 Ag2 -176.6(11) . . . . ?
C92 C91 N7 Ag2 4.7(18) . . . . ?
C84 C79 N7 C91 1(2) . . . . ?
C80 C79 N7 C91 -178.8(15) . . . . ?
C84 C79 N7 Ag2 175.8(13) . . . . ?
C80 C79 N7 Ag2 -4(2) . . . . ?
C93 C92 N8 C104 -2(2) . . . . ?
C91 C92 N8 C104 176.6(14) . . . . ?
C93 C92 N8 Ag2 -179.9(12) . . . . ?
C91 C92 N8 Ag2 -1.7(18) . . . . ?
C99 C104 N8 C92 -2(2) . . . . ?
C103 C104 N8 C92 -178.7(14) . . . . ?
C99 C104 N8 Ag2 175.9(11) . . . . ?
C103 C104 N8 Ag2 -0.6(19) . . . . ?
F5 P1 F1 F6 -111(100) . . . 2_565 ?
F4 P1 F1 F6 -20(100) 2_565 . . 2_565 ?
F2 P1 F1 F6 158(100) 2_565 . . 2_565 ?
F4 P1 F1 F6 158(100) . . . 2_565 ?
F2 P1 F1 F6 -20(100) . . . 2_565 ?
F3 P1 F1 F6 69(100) . . . 2_565 ?
F5 P1 F2 F4 153(100) . . . 2_565 ?
F3 P1 F2 F4 -27(100) . . . 2_565 ?
F1 P1 F2 F4 64(100) . . . 2_565 ?
F6 P1 F2 F4 -118(100) . . . 2_565 ?
F6 P1 F2 F4 64(100) 2_565 . . 2_565 ?
F1 P1 F2 F4 -118(100) 2_565 . . 2_565 ?
F5 P1 F4 F2 160(100) . . . 2_565 ?
F3 P1 F4 F2 -20(100) . . . 2_565 ?
F1 P1 F4 F2 -111(100) . . . 2_565 ?
F6 P1 F4 F2 71(100) . . . 2_565 ?
F6 P1 F4 F2 -111(100) 2_565 . . 2_565 ?
F1 P1 F4 F2 71(100) 2_565 . . 2_565 ?
F5 P1 F6 F1 -111(100) . . . 2_565 ?
F4 P1 F6 F1 158(100) 2_565 . . 2_565 ?
F2 P1 F6 F1 -20(100) 2_565 . . 2_565 ?
F4 P1 F6 F1 -20(100) . . . 2_565 ?
F2 P1 F6 F1 158(100) . . . 2_565 ?
F3 P1 F6 F1 69(100) . . . 2_565 ?
F17 P3 F13 F13 -137(3) . . . 2_665 ?
F17 P3 F13 F13 52(4) 2_665 . . 2_665 ?
F14 P3 F13 F13 117(3) . . . 2_665 ?
F14 P3 F13 F13 -69(3) 2_665 . . 2_665 ?
F18 P3 F13 F13 179(2) 2_665 . . 2_665 ?
F18 P3 F13 F13 -3(8) . . . 2_665 ?
F16 P3 F13 F13 -51(3) . . . 2_665 ?
F16 P3 F13 F13 123(3) 2_665 . . 2_665 ?
F15 P3 F13 F13 -141(4) 2_665 . . 2_665 ?
F15 P3 F13 F13 33(3) . . . 2_665 ?
F17 P3 F13 F15 4.8(19) . . . 2_665 ?
F17 P3 F13 F15 -166.6(19) 2_665 . . 2_665 ?
F13 P3 F13 F15 141(4) 2_665 . . 2_665 ?
F14 P3 F13 F15 -101.2(14) . . . 2_665 ?
F14 P3 F13 F15 72.8(15) 2_665 . . 2_665 ?
F18 P3 F13 F15 -39(2) 2_665 . . 2_665 ?
F18 P3 F13 F15 139(5) . . . 2_665 ?
F16 P3 F13 F15 89.9(14) . . . 2_665 ?
F16 P3 F13 F15 -95.6(16) 2_665 . . 2_665 ?
F15 P3 F13 F15 174.0(7) . . . 2_665 ?
F14A P3A F13A F16A -178(3) 2_665 . . 2_665 ?
F14A P3A F13A F16A -10(5) . . . 2_665 ?
F17A P3A F13A F16A 68(7) . . . 2_665 ?
F13A P3A F13A F16A 145(10) 2_665 . . 2_665 ?
F17A P3A F13A F16A -116(7) 2_665 . . 2_665 ?
F15A P3A F13A F16A 71(6) 2_665 . . 2_665 ?
F15A P3A F13A F16A -100(4) . . . 2_665 ?
F18A P3A F13A F16A -34(9) 2_665 . . 2_665 ?
F16A P3A F13A F16A 169(4) . . . 2_665 ?
F14A P3A F13A F13A 37(10) 2_665 . . 2_665 ?
F14A P3A F13A F13A -155(7) . . . 2_665 ?
F17A P3A F13A F13A -77(9) . . . 2_665 ?
F17A P3A F13A F13A 98(6) 2_665 . . 2_665 ?
F15A P3A F13A F13A -74(5) 2_665 . . 2_665 ?
F15A P3A F13A F13A 114(7) . . . 2_665 ?
F18A P3A F13A F13A -179(2) 2_665 . . 2_665 ?
F16A P3A F13A F13A 24(7) . . . 2_665 ?
F16A P3A F13A F13A -145(10) 2_665 . . 2_665 ?
F17 P3 F14 F16 -88(3) . . . 2_665 ?
F17 P3 F14 F16 133(4) 2_665 . . 2_665 ?
F13 P3 F14 F16 12(4) . . . 2_665 ?
F13 P3 F14 F16 42(4) 2_665 . . 2_665 ?
F14 P3 F14 F16 -153(3) 2_665 . . 2_665 ?
F18 P3 F14 F16 -126(4) 2_665 . . 2_665 ?
F18 P3 F14 F16 -178(3) . . . 2_665 ?
F16 P3 F14 F16 114(7) . . . 2_665 ?
F15 P3 F14 F16 -48(4) 2_665 . . 2_665 ?
F15 P3 F14 F16 98(3) . . . 2_665 ?
F17 P3 F14 F17 139(2) . . . 2_665 ?
F13 P3 F14 F17 -121.3(16) . . . 2_665 ?
F13 P3 F14 F17 -91.3(14) 2_665 . . 2_665 ?
F14 P3 F14 F17 73.3(12) 2_665 . . 2_665 ?
F18 P3 F14 F17 100.6(15) 2_665 . . 2_665 ?
F18 P3 F14 F17 48.3(17) . . . 2_665 ?
F16 P3 F14 F17 -19(7) . . . 2_665 ?
F16 P3 F14 F17 -133(4) 2_665 . . 2_665 ?
F15 P3 F14 F17 179.1(15) 2_665 . . 2_665 ?
F15 P3 F14 F17 -35.7(15) . . . 2_665 ?
F17 P3 F14 F18 38.3(19) . . . 2_665 ?
F17 P3 F14 F18 -100.6(15) 2_665 . . 2_665 ?
F13 P3 F14 F18 138.1(16) . . . 2_665 ?
F13 P3 F14 F18 168.0(14) 2_665 . . 2_665 ?
F14 P3 F14 F18 -27.3(12) 2_665 . . 2_665 ?
F18 P3 F14 F18 -52(2) . . . 2_665 ?
F16 P3 F14 F18 -120(7) . . . 2_665 ?
F16 P3 F14 F18 126(4) 2_665 . . 2_665 ?
F15 P3 F14 F18 78.4(13) 2_665 . . 2_665 ?
F15 P3 F14 F18 -136.3(18) . . . 2_665 ?
F14A P3A F14A F18A 17(5) 2_665 . . 2_665 ?
F17A P3A F14A F18A 119(8) . . . 2_665 ?
F13A P3A F14A F18A -179(3) 2_665 . . 2_665 ?
F17A P3A F14A F18A -71(6) 2_665 . . 2_665 ?
F13A P3A F14A F18A -151(8) . . . 2_665 ?
F15A P3A F14A F18A 100(4) 2_665 . . 2_665 ?
F15A P3A F14A F18A -61(8) . . . 2_665 ?
F18A P3A F14A F18A 29(8) . . . 2_665 ?
F16A P3A F14A F18A -161(7) 2_665 . . 2_665 ?
F14A P3A F14A F16A 178(3) 2_665 . . 2_665 ?
F17A P3A F14A F16A -80(4) . . . 2_665 ?
F13A P3A F14A F16A -18(6) 2_665 . . 2_665 ?
F17A P3A F14A F16A 90(6) 2_665 . . 2_665 ?
F13A P3A F14A F16A 9(4) . . . 2_665 ?
F15A P3A F14A F16A -99(4) 2_665 . . 2_665 ?
F15A P3A F14A F16A 100(4) . . . 2_665 ?
F18A P3A F14A F16A 161(7) 2_665 . . 2_665 ?
F18A P3A F14A F16A -170(4) . . . 2_665 ?
F17 P3 F15 F17 -95(8) . . . 2_665 ?
F13 P3 F15 F17 153(3) . . . 2_665 ?
F13 P3 F15 F17 172(3) 2_665 . . 2_665 ?
F14 P3 F15 F17 58(3) . . . 2_665 ?
F14 P3 F15 F17 -100(3) 2_665 . . 2_665 ?
F18 P3 F15 F17 3(3) 2_665 . . 2_665 ?
F18 P3 F15 F17 -34(3) . . . 2_665 ?
F16 P3 F15 F17 -119(3) . . . 2_665 ?
F16 P3 F15 F17 84(3) 2_665 . . 2_665 ?
F15 P3 F15 F17 162(3) 2_665 . . 2_665 ?
F17 P3 F15 F13 92(7) . . . 2_665 ?
F17 P3 F15 F13 -172(3) 2_665 . . 2_665 ?
F13 P3 F15 F13 -20(2) . . . 2_665 ?
F14 P3 F15 F13 -114.3(17) . . . 2_665 ?
F14 P3 F15 F13 88.1(13) 2_665 . . 2_665 ?
F18 P3 F15 F13 -169.7(15) 2_665 . . 2_665 ?
F18 P3 F15 F13 153.4(17) . . . 2_665 ?
F16 P3 F15 F13 68.9(17) . . . 2_665 ?
F16 P3 F15 F13 -88.4(13) 2_665 . . 2_665 ?
F15 P3 F15 F13 -10.5(11) 2_665 . . 2_665 ?
F14A P3A F15A F17A 78(21) 2_665 . . 2_665 ?
F14A P3A F15A F17A -150(21) . . . 2_665 ?
F17A P3A F15A F17A -152(20) . . . 2_665 ?
F13A P3A F15A F17A -11(22) 2_665 . . 2_665 ?
F13A P3A F15A F17A -58(21) . . . 2_665 ?
F15A P3A F15A F17A 145(21) 2_665 . . 2_665 ?
F18A P3A F15A F17A 172(22) 2_665 . . 2_665 ?
F18A P3A F15A F17A 120(21) . . . 2_665 ?
F16A P3A F15A F17A 32(21) . . . 2_665 ?
F16A P3A F15A F17A -103(21) 2_665 . . 2_665 ?
F17 P3 F16 F14 -42(4) . . . 2_665 ?
F17 P3 F16 F14 99(4) 2_665 . . 2_665 ?
F13 P3 F16 F14 -141(4) . . . 2_665 ?
F13 P3 F16 F14 -167(4) 2_665 . . 2_665 ?
F14 P3 F16 F14 117(8) . . . 2_665 ?
F18 P3 F16 F14 2(4) 2_665 . . 2_665 ?
F18 P3 F16 F14 49(3) . . . 2_665 ?
F16 P3 F16 F14 -153(3) 2_665 . . 2_665 ?
F15 P3 F16 F14 -81(3) 2_665 . . 2_665 ?
F15 P3 F16 F14 133(4) . . . 2_665 ?
F14A P3A F16A F13A 167(6) 2_665 . . 2_665 ?
F17A P3A F16A F13A 65(8) . . . 2_665 ?
F17A P3A F16A F13A -106(6) 2_665 . . 2_665 ?
F13A P3A F16A F13A -26(8) . . . 2_665 ?
F15A P3A F16A F13A 83(3) 2_665 . . 2_665 ?
F15A P3A F16A F13A -116(8) . . . 2_665 ?
F18A P3A F16A F13A -179(3) 2_665 . . 2_665 ?
F18A P3A F16A F13A 154(8) . . . 2_665 ?
F16A P3A F16A F13A -15(5) 2_665 . . 2_665 ?
F17A P3A F16A F14A -102(4) . . . 2_665 ?
F13A P3A F16A F14A -167(6) 2_665 . . 2_665 ?
F17A P3A F16A F14A 87(6) 2_665 . . 2_665 ?
F13A P3A F16A F14A 168(4) . . . 2_665 ?
F15A P3A F16A F14A -84(4) 2_665 . . 2_665 ?
F15A P3A F16A F14A 77(4) . . . 2_665 ?
F18A P3A F16A F14A 14(6) 2_665 . . 2_665 ?
F18A P3A F16A F14A -13(4) . . . 2_665 ?
F16A P3A F16A F14A 178(3) 2_665 . . 2_665 ?
F17 P3 F17 F15 162(3) 2_665 . . 2_665 ?
F13 P3 F17 F15 -7(3) . . . 2_665 ?
F13 P3 F17 F15 -32(3) 2_665 . . 2_665 ?
F14 P3 F17 F15 90(2) . . . 2_665 ?
F14 P3 F17 F15 -113(3) 2_665 . . 2_665 ?
F18 P3 F17 F15 136(3) 2_665 . . 2_665 ?
F18 P3 F17 F15 -178(2) . . . 2_665 ?
F16 P3 F17 F15 -94(2) . . . 2_665 ?
F16 P3 F17 F15 63(2) 2_665 . . 2_665 ?
F15 P3 F17 F15 -117(7) . . . 2_665 ?
F17 P3 F17 F18 25.9(14) 2_665 . . 2_665 ?
F13 P3 F17 F18 -142.4(19) . . . 2_665 ?
F13 P3 F17 F18 -167.6(15) 2_665 . . 2_665 ?
F14 P3 F17 F18 -46(2) . . . 2_665 ?
F14 P3 F17 F18 111(2) 2_665 . . 2_665 ?
F18 P3 F17 F18 46(3) . . . 2_665 ?
F16 P3 F17 F18 130(2) . . . 2_665 ?
F16 P3 F17 F18 -72.4(18) 2_665 . . 2_665 ?
F15 P3 F17 F18 -136(3) 2_665 . . 2_665 ?
F15 P3 F17 F18 107(7) . . . 2_665 ?
F17 P3 F17 F14 -85.6(12) 2_665 . . 2_665 ?
F13 P3 F17 F14 106.2(16) . . . 2_665 ?
F13 P3 F17 F14 81.0(15) 2_665 . . 2_665 ?
F14 P3 F17 F14 -157.0(19) . . . 2_665 ?
F18 P3 F17 F14 -111(2) 2_665 . . 2_665 ?
F18 P3 F17 F14 -65.1(16) . . . 2_665 ?
F16 P3 F17 F14 18.8(15) . . . 2_665 ?
F16 P3 F17 F14 176.2(15) 2_665 . . 2_665 ?
F15 P3 F17 F14 113(3) 2_665 . . 2_665 ?
F15 P3 F17 F14 -4(7) . . . 2_665 ?
F14A P3A F17A F15A 32(21) 2_665 . . 2_665 ?
F14A P3A F17A F15A -98(21) . . . 2_665 ?
F13A P3A F17A F15A 121(20) 2_665 . . 2_665 ?
F13A P3A F17A F15A 170(21) . . . 2_665 ?
F15A P3A F17A F15A -96(25) . . . 2_665 ?
F18A P3A F17A F15A -61(20) 2_665 . . 2_665 ?
F18A P3A F17A F15A -8(21) . . . 2_665 ?
F16A P3A F17A F15A 80(21) . . . 2_665 ?
F16A P3A F17A F15A -146(21) 2_665 . . 2_665 ?
F17 P3 F18 F17 -163.9(12) . . . 2_665 ?
F13 P3 F18 F17 62(6) . . . 2_665 ?
F13 P3 F18 F17 60(3) 2_665 . . 2_665 ?
F14 P3 F18 F17 -59(2) . . . 2_665 ?
F14 P3 F18 F17 132(2) 2_665 . . 2_665 ?
F18 P3 F18 F17 -120(3) 2_665 . . 2_665 ?
F16 P3 F18 F17 111(2) . . . 2_665 ?
F16 P3 F18 F17 -60(2) 2_665 . . 2_665 ?
F15 P3 F18 F17 -166(2) 2_665 . . 2_665 ?
F15 P3 F18 F17 26(2) . . . 2_665 ?
F17 P3 F18 F18 -44(2) . . . 2_665 ?
F17 P3 F18 F18 120(3) 2_665 . . 2_665 ?
F13 P3 F18 F18 -178(100) . . . 2_665 ?
F13 P3 F18 F18 179.5(14) 2_665 . . 2_665 ?
F14 P3 F18 F18 61(2) . . . 2_665 ?
F14 P3 F18 F18 -108(2) 2_665 . . 2_665 ?
F16 P3 F18 F18 -129.4(19) . . . 2_665 ?
F16 P3 F18 F18 60(2) 2_665 . . 2_665 ?
F15 P3 F18 F18 -46(2) 2_665 . . 2_665 ?
F15 P3 F18 F18 146.1(19) . . . 2_665 ?
F17 P3 F18 F14 64.4(19) . . . 2_665 ?
F17 P3 F18 F14 -132(2) 2_665 . . 2_665 ?
F13 P3 F18 F14 -70(6) . . . 2_665 ?
F13 P3 F18 F14 -72(2) 2_665 . . 2_665 ?
F14 P3 F18 F14 169.6(10) . . . 2_665 ?
F18 P3 F18 F14 108(2) 2_665 . . 2_665 ?
F16 P3 F18 F14 -21.0(15) . . . 2_665 ?
F16 P3 F18 F14 168.8(15) 2_665 . . 2_665 ?
F15 P3 F18 F14 62.7(19) 2_665 . . 2_665 ?
F15 P3 F18 F14 -105.4(13) . . . 2_665 ?
F14A P3A F18A F14A -167(4) . . . 2_665 ?
F17A P3A F18A F14A 115(7) . . . 2_665 ?
F13A P3A F18A F14A 38(9) 2_665 . . 2_665 ?
F17A P3A F18A F14A -60(7) 2_665 . . 2_665 ?
F15A P3A F18A F14A 113(7) 2_665 . . 2_665 ?
F15A P3A F18A F14A -76(5) . . . 2_665 ?
F18A P3A F18A F14A -143(10) 2_665 . . 2_665 ?
F16A P3A F18A F14A 14(5) . . . 2_665 ?
F16A P3A F18A F14A -177(3) 2_665 . . 2_665 ?
F14A P3A F18A F18A 143(10) 2_665 . . 2_665 ?
F14A P3A F18A F18A -24(6) . . . 2_665 ?
F17A P3A F18A F18A -102(8) . . . 2_665 ?
F13A P3A F18A F18A -179(2) 2_665 . . 2_665 ?
F17A P3A F18A F18A 83(5) 2_665 . . 2_665 ?
F15A P3A F18A F18A -104(4) 2_665 . . 2_665 ?
F15A P3A F18A F18A 67(6) . . . 2_665 ?
F16A P3A F18A F18A 157(6) . . . 2_665 ?
F16A P3A F18A F18A -34(9) 2_665 . . 2_665 ?

_refine_diff_density_max         2.572
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.170

