# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_AgLOTf
_database_code_depnum_ccdc_archive 'CCDC 2171967'
loop_
_audit_author_name
_audit_author_address
'Corinne Bailly'
;University of Strasbourg
France
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Ag N8, C F3 O3 S'
_chemical_formula_sum            'C19 H18 Ag F3 N8 O3 S'
_chemical_formula_weight         603.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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                   13.1904(3)
_cell_length_b                   13.6729(4)
_cell_length_c                   12.2821(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.048(2)
_cell_angle_gamma                90
_cell_volume                     2211.96(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.10

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.072
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59931
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         30.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6519
_reflns_number_gt                4769
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'

_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)+(0.0541P)²+4.9319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6519
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
C1 C 0.6054(2) 1.0851(2) 1.1808(3) 0.0267(6) Uani 1 1 d . . . . .
H1 H 0.6520 1.1375 1.1743 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5345(3) 1.0910(3) 1.2599(3) 0.0319(7) Uani 1 1 d . . . . .
H2 H 0.5334 1.1459 1.3072 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4656(3) 1.0158(3) 1.2690(3) 0.0309(7) Uani 1 1 d . . . . .
H3 H 0.4170 1.0177 1.3234 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4684(2) 0.9376(2) 1.1976(2) 0.0250(6) Uani 1 1 d . . . . .
H4 H 0.4202 0.8861 1.2006 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5432(2) 0.9355(2) 1.1212(2) 0.0202(5) Uani 1 1 d . . . . .
C6 C 0.5491(2) 0.8480(2) 1.0530(2) 0.0220(6) Uani 1 1 d . . . . .
H6 H 0.5038 0.7953 1.0636 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5677(3) 0.6680(2) 0.9612(3) 0.0318(7) Uani 1 1 d . . . . .
H7A H 0.5859 0.6563 1.0386 0.048 Uiso 1 1 calc R U . . .
H7B H 0.5878 0.6114 0.9184 0.048 Uiso 1 1 calc R U . . .
H7C H 0.4942 0.6778 0.9512 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6851(2) 0.7505(2) 0.8392(2) 0.0189(5) Uani 1 1 d . . . . .
C9 C 0.7706(2) 0.6570(2) 0.7200(2) 0.0224(6) Uani 1 1 d . . . . .
H9 H 0.7901 0.5947 0.6940 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8059(2) 0.7407(2) 0.6706(2) 0.0199(5) Uani 1 1 d . . . . .
C11 C 0.7220(2) 0.8345(2) 0.7909(2) 0.0221(6) Uani 1 1 d . . . . .
H11 H 0.7038 0.8968 0.8180 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9286(3) 0.8191(3) 0.5506(3) 0.0374(8) Uani 1 1 d . . . . .
H12A H 1.0010 0.8043 0.5637 0.056 Uiso 1 1 calc R U . . .
H12B H 0.9111 0.8765 0.5935 0.056 Uiso 1 1 calc R U . . .
H12C H 0.9145 0.8327 0.4729 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9352(2) 0.6385(2) 0.4544(2) 0.0221(6) Uani 1 1 d . . . . .
H13 H 0.9834 0.6884 0.4422 0.026 Uiso 1 1 calc R U . . .
C14 C 0.9346(2) 0.5491(2) 0.3886(2) 0.0204(5) Uani 1 1 d . . . . .
C15 C 1.0085(2) 0.5388(3) 0.3124(2) 0.0256(6) Uani 1 1 d . . . . .
H15 H 1.0601 0.5868 0.3070 0.031 Uiso 1 1 calc R U . . .
C16 C 1.0059(3) 0.4579(3) 0.2448(3) 0.0302(7) Uani 1 1 d . . . . .
H16 H 1.0543 0.4508 0.1907 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9324(3) 0.3876(3) 0.2568(3) 0.0298(7) Uani 1 1 d . . . . .
H17 H 0.9300 0.3308 0.2122 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8620(2) 0.4015(2) 0.3353(3) 0.0266(6) Uani 1 1 d . . . . .
H18 H 0.8119 0.3527 0.3443 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7778(3) 0.4008(3) -0.0363(4) 0.0457(10) Uani 1 1 d . . . . .
N1 N 0.61107(19) 1.00826(18) 1.1128(2) 0.0211(5) Uani 1 1 d . . . . .
N2 N 0.61437(19) 0.84108(18) 0.9789(2) 0.0203(5) Uani 1 1 d . . . . .
N3 N 0.6200(2) 0.75451(18) 0.9252(2) 0.0232(5) Uani 1 1 d . . . . .
N4 N 0.7097(2) 0.66208(19) 0.8033(2) 0.0237(5) Uani 1 1 d . . . . .
N5 N 0.7826(2) 0.82932(19) 0.7070(2) 0.0236(5) Uani 1 1 d . . . . .
N6 N 0.8688(2) 0.73612(19) 0.5825(2) 0.0238(5) Uani 1 1 d . . . . .
N7 N 0.87069(19) 0.64971(18) 0.5288(2) 0.0209(5) Uani 1 1 d . . . . .
N8 N 0.86173(19) 0.48151(19) 0.3994(2) 0.0222(5) Uani 1 1 d . . . . .
O1 O 0.6962(2) 0.3236(2) 0.1284(2) 0.0472(7) Uani 1 1 d . . . . .
O2 O 0.6755(2) 0.2420(2) -0.0476(2) 0.0442(7) Uani 1 1 d . . . . .
O3 O 0.8384(2) 0.2400(2) 0.0542(2) 0.0413(6) Uani 1 1 d . . . . .
F1 F 0.6985(3) 0.4599(2) -0.0483(3) 0.0845(11) Uani 1 1 d . . . . .
F2 F 0.8530(2) 0.4479(2) 0.0186(3) 0.0710(9) Uani 1 1 d . . . . .
F3 F 0.8103(2) 0.3821(3) -0.1347(2) 0.0768(10) Uani 1 1 d . . . . .
S1 S 0.74283(6) 0.28903(6) 0.03291(7) 0.02807(17) Uani 1 1 d . . . . .
Ag1 Ag 0.73642(2) 0.99481(2) 1.00511(2) 0.03075(9) 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
C1 N1 1.347(4) . ?
C1 C2 1.386(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.346(4) . ?
C5 C6 1.464(4) . ?
C6 N2 1.290(4) . ?
C6 H6 0.9500 . ?
C7 N3 1.450(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.332(4) . ?
C8 C11 1.393(4) . ?
C8 N3 1.397(3) . ?
C9 N4 1.336(4) . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 N5 1.333(4) . ?
C10 N6 1.399(4) . ?
C11 N5 1.339(4) . ?
C11 H11 0.9500 . ?
C12 N6 1.449(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N7 1.291(4) . ?
C13 C14 1.465(4) . ?
C13 H13 0.9500 . ?
C14 N8 1.344(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 N8 1.347(4) . ?
C18 H18 0.9500 . ?
C19 F1 1.324(5) . ?
C19 F3 1.328(6) . ?
C19 F2 1.334(5) . ?
C19 S1 1.820(4) . ?
N1 Ag1 2.180(2) . ?
N2 N3 1.359(3) . ?
N6 N7 1.354(3) . ?
N8 Ag1 2.180(2) 4_575 ?
O1 S1 1.434(3) . ?
O2 S1 1.445(3) . ?
O3 S1 1.439(3) . ?
Ag1 N8 2.180(3) 4_576 ?

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 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 120.3(2) . . ?
C4 C5 C6 117.5(3) . . ?
N2 C6 C5 121.5(3) . . ?
N2 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C11 120.7(3) . . ?
N4 C8 N3 117.1(3) . . ?
C11 C8 N3 122.2(3) . . ?
N4 C9 C10 121.4(3) . . ?
N4 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
N5 C10 C9 120.9(3) . . ?
N5 C10 N6 117.2(3) . . ?
C9 C10 N6 121.8(3) . . ?
N5 C11 C8 121.3(3) . . ?
N5 C11 H11 119.3 . . ?
C8 C11 H11 119.3 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 C14 120.3(3) . . ?
N7 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
N8 C14 C15 121.7(3) . . ?
N8 C14 C13 120.2(2) . . ?
C15 C14 C13 118.1(3) . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N8 C18 C17 122.6(3) . . ?
N8 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
F1 C19 F3 107.9(4) . . ?
F1 C19 F2 108.9(4) . . ?
F3 C19 F2 106.6(4) . . ?
F1 C19 S1 110.3(3) . . ?
F3 C19 S1 111.4(3) . . ?
F2 C19 S1 111.6(3) . . ?
C5 N1 C1 118.1(3) . . ?
C5 N1 Ag1 120.85(19) . . ?
C1 N1 Ag1 120.7(2) . . ?
C6 N2 N3 117.6(3) . . ?
N2 N3 C8 116.9(2) . . ?
N2 N3 C7 121.5(2) . . ?
C8 N3 C7 121.3(2) . . ?
C8 N4 C9 117.9(3) . . ?
C10 N5 C11 117.7(3) . . ?
N7 N6 C10 116.3(2) . . ?
N7 N6 C12 121.8(2) . . ?
C10 N6 C12 121.9(2) . . ?
C13 N7 N6 118.6(3) . . ?
C14 N8 C18 118.5(3) . . ?
C14 N8 Ag1 121.67(19) . 4_575 ?
C18 N8 Ag1 119.6(2) . 4_575 ?
O1 S1 O3 114.51(18) . . ?
O1 S1 O2 115.57(17) . . ?
O3 S1 O2 114.71(18) . . ?
O1 S1 C19 103.6(2) . . ?
O3 S1 C19 103.58(19) . . ?
O2 S1 C19 102.47(19) . . ?
N1 Ag1 N8 166.61(10) . 4_576 ?

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 -0.9(5) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 2.2(5) . . . . ?
C3 C4 C5 N1 -1.7(5) . . . . ?
C3 C4 C5 C6 175.2(3) . . . . ?
N1 C5 C6 N2 -4.6(5) . . . . ?
C4 C5 C6 N2 178.5(3) . . . . ?
N4 C9 C10 N5 2.0(5) . . . . ?
N4 C9 C10 N6 -179.3(3) . . . . ?
N4 C8 C11 N5 0.3(5) . . . . ?
N3 C8 C11 N5 -178.5(3) . . . . ?
N7 C13 C14 N8 5.3(4) . . . . ?
N7 C13 C14 C15 -177.4(3) . . . . ?
N8 C14 C15 C16 1.1(5) . . . . ?
C13 C14 C15 C16 -176.2(3) . . . . ?
C14 C15 C16 C17 -2.2(5) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C16 C17 C18 N8 0.8(5) . . . . ?
C4 C5 N1 C1 -0.2(4) . . . . ?
C6 C5 N1 C1 -176.9(3) . . . . ?
C4 C5 N1 Ag1 173.2(2) . . . . ?
C6 C5 N1 Ag1 -3.6(4) . . . . ?
C2 C1 N1 C5 1.5(5) . . . . ?
C2 C1 N1 Ag1 -171.9(3) . . . . ?
C5 C6 N2 N3 175.0(3) . . . . ?
C6 N2 N3 C8 175.0(3) . . . . ?
C6 N2 N3 C7 -10.2(4) . . . . ?
N4 C8 N3 N2 164.5(3) . . . . ?
C11 C8 N3 N2 -16.6(4) . . . . ?
N4 C8 N3 C7 -10.3(4) . . . . ?
C11 C8 N3 C7 168.6(3) . . . . ?
C11 C8 N4 C9 0.0(4) . . . . ?
N3 C8 N4 C9 178.9(3) . . . . ?
C10 C9 N4 C8 -1.2(5) . . . . ?
C9 C10 N5 C11 -1.6(4) . . . . ?
N6 C10 N5 C11 179.6(3) . . . . ?
C8 C11 N5 C10 0.4(4) . . . . ?
N5 C10 N6 N7 -163.5(3) . . . . ?
C9 C10 N6 N7 17.7(4) . . . . ?
N5 C10 N6 C12 16.6(5) . . . . ?
C9 C10 N6 C12 -162.1(3) . . . . ?
C14 C13 N7 N6 -175.3(3) . . . . ?
C10 N6 N7 C13 -172.9(3) . . . . ?
C12 N6 N7 C13 7.0(5) . . . . ?
C15 C14 N8 C18 0.9(4) . . . . ?
C13 C14 N8 C18 178.2(3) . . . . ?
C15 C14 N8 Ag1 -172.9(2) . . . 4_575 ?
C13 C14 N8 Ag1 4.3(4) . . . 4_575 ?
C17 C18 N8 C14 -1.9(5) . . . . ?
C17 C18 N8 Ag1 172.1(2) . . . 4_575 ?
F1 C19 S1 O1 -51.9(4) . . . . ?
F3 C19 S1 O1 -171.7(3) . . . . ?
F2 C19 S1 O1 69.3(4) . . . . ?
F1 C19 S1 O3 -171.7(3) . . . . ?
F3 C19 S1 O3 68.5(3) . . . . ?
F2 C19 S1 O3 -50.5(4) . . . . ?
F1 C19 S1 O2 68.7(3) . . . . ?
F3 C19 S1 O2 -51.1(3) . . . . ?
F2 C19 S1 O2 -170.1(3) . . . . ?

_refine_diff_density_max         2.662
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_H2LPF6
_database_code_depnum_ccdc_archive 'CCDC 2171972'
loop_
_audit_author_name
_audit_author_address
'Corinne Bailly'
;University of Strasbourg
France
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 N8, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C22 H26 F12 N10 P2'
_chemical_formula_weight         720.47

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

_space_group_crystal_system      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                   8.3460(2)
_cell_length_b                   8.6291(2)
_cell_length_c                   22.2086(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.0190(10)
_cell_angle_gamma                90
_cell_volume                     1482.77(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      66.64

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.355
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5756
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-ImuS DIAMOND microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16584
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.295
_diffrn_reflns_theta_max         66.639
_diffrn_reflns_theta_full        66.639
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2617
_reflns_number_gt                2459
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0522P)²+1.5953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2617
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
C1 C 0.5687(3) 0.3052(3) 0.36416(10) 0.0270(5) Uani 1 1 d . . . . .
H1 H 0.4798 0.3290 0.3236 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6548(3) 0.1659(3) 0.37281(11) 0.0300(5) Uani 1 1 d . . . . .
H2 H 0.6266 0.0924 0.3385 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7834(3) 0.1354(3) 0.43261(11) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.8440 0.0398 0.4395 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8247(3) 0.2428(2) 0.48236(11) 0.0278(5) Uani 1 1 d . . . . .
H4 H 0.9130 0.2209 0.5233 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7358(3) 0.3832(2) 0.47214(9) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.7719(3) 0.5037(2) 0.52100(9) 0.0226(4) Uani 1 1 d . . . . .
H6 H 0.8597 0.4920 0.5629 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8435(3) 0.7431(2) 0.61072(10) 0.0266(5) Uani 1 1 d . . . . .
H7A H 0.8195 0.6611 0.6367 0.040 Uiso 1 1 calc R U . . .
H7B H 0.8482 0.8434 0.6320 0.040 Uiso 1 1 calc R U . . .
H7C H 0.9547 0.7227 0.6067 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6015(3) 0.8766(2) 0.52231(9) 0.0208(4) Uani 1 1 d . . . . .
C9 C 0.4839(3) 0.8849(2) 0.45810(10) 0.0256(5) Uani 1 1 d . . . . .
H9 H 0.4759 0.8007 0.4295 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2649(3) 0.6989(3) 0.31115(10) 0.0268(5) Uani 1 1 d . . . . .
C11 C 0.2084(4) 0.8367(3) 0.27109(13) 0.0434(6) Uani 1 1 d . . . . .
H11A H 0.2716 0.9272 0.2951 0.065 Uiso 1 1 calc R U . . .
H11B H 0.0842 0.8519 0.2599 0.065 Uiso 1 1 calc R U . . .
H11C H 0.2315 0.8241 0.2312 0.065 Uiso 1 1 calc R U . . .
N1 N 0.6108(2) 0.4069(2) 0.41324(8) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.6789(2) 0.62750(19) 0.50469(8) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.7067(2) 0.7460(2) 0.54623(8) 0.0228(4) Uani 1 1 d . . . . .
N4 N 0.6171(2) 0.9918(2) 0.56398(8) 0.0252(4) Uani 1 1 d . . . . .
N5 N 0.3136(3) 0.5953(2) 0.34453(10) 0.0343(5) Uani 1 1 d . . . . .
F1 F 0.61113(18) 0.6266(2) 0.28476(7) 0.0478(4) Uani 1 1 d . . . . .
F2 F 0.6841(3) 0.8785(2) 0.28723(8) 0.0736(6) Uani 1 1 d . . . . .
F3 F 0.9511(2) 0.8236(2) 0.35855(8) 0.0593(5) Uani 1 1 d . . . . .
F4 F 0.8742(2) 0.5701(2) 0.35538(8) 0.0587(5) Uani 1 1 d . . . . .
F5 F 0.8395(2) 0.6969(2) 0.26208(7) 0.0535(5) Uani 1 1 d . . . . .
F6 F 0.7228(2) 0.7552(2) 0.38128(8) 0.0553(5) Uani 1 1 d . . . . .
P1 P 0.78057(7) 0.72590(6) 0.32156(2) 0.02522(19) Uani 1 1 d . . . . .
H1N H 0.552(3) 0.489(3) 0.4057(12) 0.032(7) Uiso 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
C1 N1 1.340(3) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.348(3) . ?
C5 C6 1.450(3) . ?
C6 N2 1.290(3) . ?
C6 H6 0.9500 . ?
C7 N3 1.459(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.331(3) . ?
C8 C9 1.397(3) . ?
C8 N3 1.404(3) . ?
C9 N4 1.332(3) 3_676 ?
C9 H9 0.9500 . ?
C10 N5 1.135(3) . ?
C10 C11 1.454(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N1 H1N 0.84(3) . ?
N2 N3 1.338(2) . ?
N4 C9 1.332(3) 3_676 ?
F1 P1 1.5923(15) . ?
F2 P1 1.5820(16) . ?
F3 P1 1.5923(16) . ?
F4 P1 1.5942(16) . ?
F5 P1 1.5928(14) . ?
F6 P1 1.5920(14) . ?

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 C1 C2 119.6(2) . . ?
N1 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 117.43(19) . . ?
N1 C5 C6 119.03(18) . . ?
C4 C5 C6 123.54(19) . . ?
N2 C6 C5 116.69(18) . . ?
N2 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 121.30(18) . . ?
N4 C8 N3 116.86(17) . . ?
C9 C8 N3 121.84(17) . . ?
N4 C9 C8 121.48(18) 3_676 . ?
N4 C9 H9 119.3 3_676 . ?
C8 C9 H9 119.3 . . ?
N5 C10 C11 177.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 N1 C5 124.17(19) . . ?
C1 N1 H1N 115.6(18) . . ?
C5 N1 H1N 120.2(18) . . ?
C6 N2 N3 120.58(17) . . ?
N2 N3 C8 115.46(16) . . ?
N2 N3 C7 122.22(17) . . ?
C8 N3 C7 122.24(16) . . ?
C8 N4 C9 117.22(17) . 3_676 ?
F2 P1 F6 90.63(10) . . ?
F2 P1 F1 90.41(11) . . ?
F6 P1 F1 91.45(9) . . ?
F2 P1 F3 90.15(11) . . ?
F6 P1 F3 88.69(9) . . ?
F1 P1 F3 179.42(11) . . ?
F2 P1 F5 89.47(10) . . ?
F6 P1 F5 179.64(10) . . ?
F1 P1 F5 88.90(8) . . ?
F3 P1 F5 90.96(9) . . ?
F2 P1 F4 178.81(11) . . ?
F6 P1 F4 89.40(10) . . ?
F1 P1 F4 88.40(9) . . ?
F3 P1 F4 91.04(10) . . ?
F5 P1 F4 90.51(10) . . ?

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 0.0(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 N1 0.6(3) . . . . ?
C3 C4 C5 C6 -179.0(2) . . . . ?
N1 C5 C6 N2 0.7(3) . . . . ?
C4 C5 C6 N2 -179.84(19) . . . . ?
N4 C8 C9 N4 0.0(3) . . . 3_676 ?
N3 C8 C9 N4 179.05(19) . . . 3_676 ?
C2 C1 N1 C5 0.5(3) . . . . ?
C4 C5 N1 C1 -0.8(3) . . . . ?
C6 C5 N1 C1 178.74(19) . . . . ?
C5 C6 N2 N3 -178.19(17) . . . . ?
C6 N2 N3 C8 177.89(17) . . . . ?
C6 N2 N3 C7 1.1(3) . . . . ?
N4 C8 N3 N2 175.13(17) . . . . ?
C9 C8 N3 N2 -4.0(3) . . . . ?
N4 C8 N3 C7 -8.1(3) . . . . ?
C9 C8 N3 C7 172.8(2) . . . . ?
C9 C8 N4 C9 0.0(3) . . . 3_676 ?
N3 C8 N4 C9 -179.09(18) . . . 3_676 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N N5 0.84(3) 2.15(3) 2.878(3) 145(2) .

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_H2LOTf
_database_code_depnum_ccdc_archive 'CCDC 2171971'
loop_
_audit_author_name
_audit_author_address
'Lydia Karmazin'
;University of Strasbourg
France
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 N8, 2(C F3 O3 S)'
_chemical_formula_sum            'C20 H20 F6 N8 O6 S2'
_chemical_formula_weight         646.56

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'
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      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                   13.2444(4)
_cell_length_b                   9.4288(3)
_cell_length_c                   21.4191(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.334(2)
_cell_angle_gamma                90
_cell_volume                     2672.57(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5796
_cell_measurement_theta_min      4.13
_cell_measurement_theta_max      65.65

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.686
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-ImuS microfocus tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33776
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.340
_diffrn_reflns_theta_max         66.828
_diffrn_reflns_theta_full        66.828
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4701
_reflns_number_gt                3337
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1186P)²+5.6729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4701
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2318
_refine_ls_wR_factor_gt          0.2057
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
C1 C -0.2053(3) 0.4567(6) 0.3401(2) 0.0392(11) Uani 1 1 d . . . . .
H1 H -0.2104 0.5561 0.3335 0.047 Uiso 1 1 calc R U . . .
C2 C -0.2813(3) 0.3676(6) 0.3188(2) 0.0422(12) Uani 1 1 d . . . . .
H2 H -0.3398 0.4046 0.2975 0.051 Uiso 1 1 calc R U . . .
C3 C -0.2713(4) 0.2237(6) 0.3287(2) 0.0417(11) Uani 1 1 d . . . . .
H3 H -0.3228 0.1609 0.3136 0.050 Uiso 1 1 calc R U . . .
C4 C -0.1860(3) 0.1699(5) 0.3609(2) 0.0378(11) Uani 1 1 d . . . . .
H4 H -0.1792 0.0708 0.3681 0.045 Uiso 1 1 calc R U . . .
C5 C -0.1112(3) 0.2625(5) 0.3823(2) 0.0318(10) Uani 1 1 d . . . . .
C6 C -0.0197(3) 0.2139(5) 0.4162(2) 0.0331(10) Uani 1 1 d . . . . .
H6 H -0.0070 0.1160 0.4233 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1558(4) 0.1221(5) 0.4756(2) 0.0421(11) Uani 1 1 d . . . . .
H7A H 0.1032 0.0756 0.4991 0.063 Uiso 1 1 calc R U . . .
H7B H 0.2206 0.1157 0.4992 0.063 Uiso 1 1 calc R U . . .
H7C H 0.1613 0.0752 0.4351 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1944(3) 0.3813(5) 0.48523(19) 0.0299(9) Uani 1 1 d . . . . .
C9 C 0.3479(3) 0.4430(5) 0.5292(2) 0.0324(10) Uani 1 1 d . . . . .
H9 H 0.4118 0.4178 0.5477 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3237(3) 0.5861(5) 0.52107(19) 0.0285(9) Uani 1 1 d . . . . .
C11 C 0.1700(3) 0.5247(5) 0.4775(2) 0.0316(10) Uani 1 1 d . . . . .
H11 H 0.1059 0.5499 0.4594 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3738(4) 0.8419(5) 0.5223(2) 0.0373(11) Uani 1 1 d . . . . .
H12A H 0.3734 0.9011 0.5599 0.056 Uiso 1 1 calc R U . . .
H12B H 0.3086 0.8505 0.4992 0.056 Uiso 1 1 calc R U . . .
H12C H 0.4280 0.8733 0.4957 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5383(3) 0.7467(5) 0.5930(2) 0.0323(10) Uani 1 1 d . . . . .
H13 H 0.5271 0.8449 0.5856 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6281(3) 0.6979(5) 0.6272(2) 0.0313(10) Uani 1 1 d . . . . .
C15 C 0.6993(3) 0.7898(5) 0.6541(2) 0.0384(11) Uani 1 1 d . . . . .
H15 H 0.6895 0.8894 0.6511 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7845(4) 0.7362(6) 0.6851(2) 0.0424(12) Uani 1 1 d . . . . .
H16 H 0.8329 0.7993 0.7036 0.051 Uiso 1 1 calc R U . . .
C17 C 0.7999(4) 0.5911(6) 0.6894(2) 0.0446(12) Uani 1 1 d . . . . .
H17 H 0.8590 0.5536 0.7099 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7273(3) 0.5032(5) 0.6631(2) 0.0386(11) Uani 1 1 d . . . . .
H18 H 0.7354 0.4033 0.6659 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0571(4) 0.8372(7) 0.3041(3) 0.0534(14) Uani 1 1 d . . . . .
C20 C 0.4144(9) 0.1889(11) 0.6735(6) 0.048(2) Uani 0.5 1 d . . P A 1
C20B C 0.4514(9) 0.2321(11) 0.7033(6) 0.048(2) Uani 0.5 1 d . . P A 2
N1 N -0.1230(3) 0.4011(4) 0.37066(17) 0.0328(8) Uani 1 1 d . . . . .
N2 N 0.0433(3) 0.3105(4) 0.43588(16) 0.0311(8) Uani 1 1 d . . . . .
N3 N 0.1294(3) 0.2707(4) 0.46582(17) 0.0330(8) Uani 1 1 d . . . . .
N4 N 0.2833(3) 0.3415(4) 0.51142(17) 0.0348(9) Uani 1 1 d . . . . .
N5 N 0.2349(3) 0.6268(4) 0.49520(17) 0.0337(9) Uani 1 1 d . . . . .
N6 N 0.3906(3) 0.6947(4) 0.54017(17) 0.0317(8) Uani 1 1 d . . . . .
N7 N 0.4739(3) 0.6533(4) 0.57276(16) 0.0310(8) Uani 1 1 d . . . . .
N8 N 0.6449(3) 0.5577(4) 0.63356(18) 0.0326(8) Uani 1 1 d . . . . .
O1 O 0.0016(3) 0.6335(4) 0.3732(2) 0.0589(11) Uani 1 1 d . . . . .
O2 O -0.1235(3) 0.8004(5) 0.3372(2) 0.0738(14) Uani 1 1 d . . . . .
O3 O 0.0035(4) 0.8689(5) 0.4151(2) 0.0822(16) Uani 1 1 d . . . . .
O4 O 0.5424(2) 0.3123(3) 0.60538(15) 0.0411(8) Uani 1 1 d . . . . .
O5 O 0.5664(6) 0.0637(9) 0.6316(4) 0.0608(11) Uani 0.5 1 d . . P A 1
O6 O 0.5958(6) 0.2479(9) 0.7092(4) 0.0608(11) Uani 0.5 1 d . . P A 1
O5B O 0.6300(6) 0.1530(9) 0.6773(4) 0.0608(11) Uani 0.5 1 d . . P A 2
O6B O 0.4907(6) 0.0710(9) 0.6106(4) 0.0608(11) Uani 0.5 1 d . . P A 2
F1 F 0.0417(3) 0.9698(4) 0.28895(19) 0.0849(13) Uani 1 1 d . . . . .
F2 F 0.1520(3) 0.8250(5) 0.3209(3) 0.1060(17) Uani 1 1 d . . . . .
F3 F 0.0392(4) 0.7624(6) 0.2528(2) 0.119(2) Uani 1 1 d . . . . .
F4 F 0.3999(6) 0.0970(11) 0.7191(5) 0.0797(12) Uani 0.5 1 d . . P A 1
F5 F 0.3797(8) 0.3164(10) 0.6926(5) 0.0797(12) Uani 0.5 1 d . . P A 1
F6 F 0.3557(6) 0.1454(9) 0.6254(4) 0.0797(12) Uani 0.5 1 d . . P A 1
F4B F 0.4400(6) 0.1191(11) 0.7392(5) 0.0797(12) Uani 0.5 1 d . . P A 2
F5B F 0.3584(8) 0.2696(11) 0.6780(5) 0.0797(12) Uani 0.5 1 d . . P A 2
F6B F 0.4866(6) 0.3340(9) 0.7377(4) 0.0797(12) Uani 0.5 1 d . . P A 2
S1 S -0.02550(9) 0.77910(13) 0.36420(6) 0.0382(3) Uani 1 1 d . . . . .
S2 S 0.54116(9) 0.19509(14) 0.64752(6) 0.0443(4) Uani 1 1 d . . . . .
H1N H -0.070(4) 0.459(6) 0.382(2) 0.052(16) Uiso 1 1 d . . . . .
H8N H 0.606(4) 0.498(6) 0.623(2) 0.044(16) Uiso 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
C1 N1 1.353(6) . ?
C1 C2 1.375(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.338(6) . ?
C5 C6 1.461(6) . ?
C6 N2 1.294(6) . ?
C6 H6 0.9500 . ?
C7 N3 1.456(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.338(5) . ?
C8 C11 1.398(6) . ?
C8 N3 1.404(5) . ?
C9 N4 1.329(6) . ?
C9 C10 1.396(6) . ?
C9 H9 0.9500 . ?
C10 N5 1.336(5) . ?
C10 N6 1.404(5) . ?
C11 N5 1.335(6) . ?
C11 H11 0.9500 . ?
C12 N6 1.454(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N7 1.288(6) . ?
C13 C14 1.446(6) . ?
C13 H13 0.9500 . ?
C14 N8 1.347(6) . ?
C14 C15 1.389(6) . ?
C15 C16 1.381(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(7) . ?
C17 H17 0.9500 . ?
C18 N8 1.341(6) . ?
C18 H18 0.9500 . ?
C19 F2 1.299(7) . ?
C19 F1 1.306(7) . ?
C19 F3 1.317(7) . ?
C19 S1 1.808(6) . ?
C20 F4 1.326(15) . ?
C20 F6 1.329(14) . ?
C20 F5 1.357(15) . ?
C20 S2 1.791(12) . ?
C20B F6B 1.286(14) . ?
C20B F4B 1.327(14) . ?
C20B F5B 1.372(16) . ?
C20B S2 1.754(12) . ?
N1 H1N 0.92(6) . ?
N2 N3 1.339(5) . ?
N6 N7 1.340(5) . ?
N8 H8N 0.79(6) . ?
O1 S1 1.431(4) . ?
O2 S1 1.414(4) . ?
O3 S1 1.421(4) . ?
O4 S2 1.427(3) . ?
O5 S2 1.330(8) . ?
O6 S2 1.562(8) . ?
O5B S2 1.374(8) . ?
O6B S2 1.549(8) . ?

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 C1 C2 119.2(5) . . ?
N1 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C1 C2 C3 119.1(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 118.6(4) . . ?
N1 C5 C6 119.2(4) . . ?
C4 C5 C6 122.3(4) . . ?
N2 C6 C5 116.9(4) . . ?
N2 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C11 121.1(4) . . ?
N4 C8 N3 115.7(4) . . ?
C11 C8 N3 123.2(4) . . ?
N4 C9 C10 121.2(4) . . ?
N4 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
N5 C10 C9 121.6(4) . . ?
N5 C10 N6 116.5(4) . . ?
C9 C10 N6 122.0(4) . . ?
N5 C11 C8 121.4(4) . . ?
N5 C11 H11 119.3 . . ?
C8 C11 H11 119.3 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 C14 118.2(4) . . ?
N7 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
N8 C14 C15 117.6(4) . . ?
N8 C14 C13 119.6(4) . . ?
C15 C14 C13 122.8(4) . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 118.0(5) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
N8 C18 C17 120.4(5) . . ?
N8 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
F2 C19 F1 107.0(5) . . ?
F2 C19 F3 108.9(6) . . ?
F1 C19 F3 106.6(6) . . ?
F2 C19 S1 112.4(5) . . ?
F1 C19 S1 112.0(4) . . ?
F3 C19 S1 109.8(4) . . ?
F4 C20 F6 105.8(10) . . ?
F4 C20 F5 107.1(10) . . ?
F6 C20 F5 108.2(10) . . ?
F4 C20 S2 114.6(8) . . ?
F6 C20 S2 107.2(8) . . ?
F5 C20 S2 113.5(8) . . ?
F6B C20B F4B 108.3(10) . . ?
F6B C20B F5B 109.4(10) . . ?
F4B C20B F5B 108.3(10) . . ?
F6B C20B S2 107.5(8) . . ?
F4B C20B S2 109.3(8) . . ?
F5B C20B S2 113.9(9) . . ?
C5 N1 C1 123.7(4) . . ?
C5 N1 H1N 117(3) . . ?
C1 N1 H1N 119(3) . . ?
C6 N2 N3 119.0(4) . . ?
N2 N3 C8 115.6(4) . . ?
N2 N3 C7 122.2(4) . . ?
C8 N3 C7 122.1(4) . . ?
C9 N4 C8 117.6(4) . . ?
C11 N5 C10 117.1(4) . . ?
N7 N6 C10 115.9(4) . . ?
N7 N6 C12 121.9(4) . . ?
C10 N6 C12 122.1(3) . . ?
C13 N7 N6 119.8(4) . . ?
C18 N8 C14 123.5(4) . . ?
C18 N8 H8N 112(4) . . ?
C14 N8 H8N 124(4) . . ?
O2 S1 O3 116.4(3) . . ?
O2 S1 O1 114.4(2) . . ?
O3 S1 O1 114.2(3) . . ?
O2 S1 C19 103.7(3) . . ?
O3 S1 C19 102.3(3) . . ?
O1 S1 C19 103.4(3) . . ?
O5 S2 O4 123.3(4) . . ?
O5B S2 O4 119.0(4) . . ?
O5B S2 O6B 111.2(5) . . ?
O4 S2 O6B 106.1(3) . . ?
O5 S2 O6 113.6(5) . . ?
O4 S2 O6 105.7(3) . . ?
O5B S2 C20B 109.4(5) . . ?
O4 S2 C20B 107.6(4) . . ?
O6B S2 C20B 102.0(5) . . ?
O5 S2 C20 107.3(5) . . ?
O4 S2 C20 104.9(4) . . ?
O6 S2 C20 99.0(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
N1 C1 C2 C3 -0.5(7) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 N1 -0.8(7) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
N1 C5 C6 N2 3.5(6) . . . . ?
C4 C5 C6 N2 -177.6(4) . . . . ?
N4 C9 C10 N5 -0.1(7) . . . . ?
N4 C9 C10 N6 179.3(4) . . . . ?
N4 C8 C11 N5 0.9(7) . . . . ?
N3 C8 C11 N5 -178.3(4) . . . . ?
N7 C13 C14 N8 4.1(6) . . . . ?
N7 C13 C14 C15 -176.3(4) . . . . ?
N8 C14 C15 C16 0.9(7) . . . . ?
C13 C14 C15 C16 -178.7(4) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 -1.3(8) . . . . ?
C16 C17 C18 N8 0.9(7) . . . . ?
C4 C5 N1 C1 1.5(7) . . . . ?
C6 C5 N1 C1 -179.5(4) . . . . ?
C2 C1 N1 C5 -0.9(7) . . . . ?
C5 C6 N2 N3 -178.4(4) . . . . ?
C6 N2 N3 C8 179.4(4) . . . . ?
C6 N2 N3 C7 1.6(6) . . . . ?
N4 C8 N3 N2 -175.7(4) . . . . ?
C11 C8 N3 N2 3.5(6) . . . . ?
N4 C8 N3 C7 2.1(6) . . . . ?
C11 C8 N3 C7 -178.7(4) . . . . ?
C10 C9 N4 C8 0.3(7) . . . . ?
C11 C8 N4 C9 -0.7(6) . . . . ?
N3 C8 N4 C9 178.5(4) . . . . ?
C8 C11 N5 C10 -0.6(6) . . . . ?
C9 C10 N5 C11 0.2(6) . . . . ?
N6 C10 N5 C11 -179.2(4) . . . . ?
N5 C10 N6 N7 172.2(4) . . . . ?
C9 C10 N6 N7 -7.1(6) . . . . ?
N5 C10 N6 C12 -11.6(6) . . . . ?
C9 C10 N6 C12 169.0(4) . . . . ?
C14 C13 N7 N6 -179.1(4) . . . . ?
C10 N6 N7 C13 -178.8(4) . . . . ?
C12 N6 N7 C13 5.1(6) . . . . ?
C17 C18 N8 C14 0.5(7) . . . . ?
C15 C14 N8 C18 -1.4(7) . . . . ?
C13 C14 N8 C18 178.3(4) . . . . ?
F2 C19 S1 O2 -180.0(5) . . . . ?
F1 C19 S1 O2 59.5(5) . . . . ?
F3 C19 S1 O2 -58.6(5) . . . . ?
F2 C19 S1 O3 58.6(5) . . . . ?
F1 C19 S1 O3 -62.0(5) . . . . ?
F3 C19 S1 O3 179.9(5) . . . . ?
F2 C19 S1 O1 -60.3(5) . . . . ?
F1 C19 S1 O1 179.2(4) . . . . ?
F3 C19 S1 O1 61.1(5) . . . . ?
F6B C20B S2 O5B 61.2(9) . . . . ?
F4B C20B S2 O5B -56.1(10) . . . . ?
F5B C20B S2 O5B -177.4(8) . . . . ?
F6B C20B S2 O4 -69.5(8) . . . . ?
F4B C20B S2 O4 173.2(7) . . . . ?
F5B C20B S2 O4 51.9(9) . . . . ?
F6B C20B S2 O6B 179.1(7) . . . . ?
F4B C20B S2 O6B 61.7(9) . . . . ?
F5B C20B S2 O6B -59.6(9) . . . . ?
F4 C20 S2 O5 55.0(10) . . . . ?
F6 C20 S2 O5 -62.0(9) . . . . ?
F5 C20 S2 O5 178.5(9) . . . . ?
F4 C20 S2 O4 -172.3(8) . . . . ?
F6 C20 S2 O4 70.7(8) . . . . ?
F5 C20 S2 O4 -48.8(10) . . . . ?
F4 C20 S2 O6 -63.2(9) . . . . ?
F6 C20 S2 O6 179.7(7) . . . . ?
F5 C20 S2 O6 60.3(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O1 0.92(6) 1.91(6) 2.743(5) 150(5) .
N8 H8N O4 0.79(6) 1.97(6) 2.738(5) 163(5) .

_refine_diff_density_max         0.894
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_Smcplx
_database_code_depnum_ccdc_archive 'CCDC 2171973'
loop_
_audit_author_name
_audit_author_address
'Corinne Bailly'
;University of Strasbourg
France
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C60 H56 F18 N24 O18 S6 Sm2, 2(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C72 H74 F30 N30 O18 P2 S6 Sm2'
_chemical_formula_weight         2772.61

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'
F F 0.0727 0.0534 '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'
Sm Sm -5.3236 12.2178 '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'
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                   12.5735(5)
_cell_length_b                   13.9962(6)
_cell_length_c                   15.1959(6)
_cell_angle_alpha                100.481(2)
_cell_angle_beta                 96.634(2)
_cell_angle_gamma                91.020(2)
_cell_volume                     2609.90(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9479
_cell_measurement_theta_min      4.35
_cell_measurement_theta_max      66.58

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    10.947
_shelx_estimated_absorpt_T_min   0.273
_shelx_estimated_absorpt_T_max   0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4501
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-ImuS DIAMOND microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78880
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.214
_diffrn_reflns_theta_max         66.699
_diffrn_reflns_theta_full        66.699
_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             9172
_reflns_number_gt                8788
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0587P)²+13.4782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9172
_refine_ls_number_parameters     761
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.038
_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
C1 C 0.1136(6) 0.5663(6) 0.2548(4) 0.0562(18) Uani 1 1 d . . . . .
H1 H 0.1582 0.6174 0.2441 0.067 Uiso 1 1 calc R U . . .
C2 C 0.0322(7) 0.5241(7) 0.1899(5) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.0202 0.5456 0.1339 0.075 Uiso 1 1 calc R U . . .
C3 C -0.0313(6) 0.4506(6) 0.2074(5) 0.063(2) Uani 1 1 d . . . . .
H3 H -0.0888 0.4221 0.1639 0.075 Uiso 1 1 calc R U . . .
C4 C -0.0118(5) 0.4178(5) 0.2876(5) 0.0482(16) Uani 1 1 d . . . . .
H4 H -0.0546 0.3657 0.2988 0.058 Uiso 1 1 calc R U . . .
C5 C 0.0711(5) 0.4615(4) 0.3527(4) 0.0399(14) Uani 1 1 d . . . . .
C6 C 0.0941(5) 0.4321(4) 0.4391(4) 0.0350(13) Uani 1 1 d . . . . .
H6 H 0.0581 0.3769 0.4522 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1427(5) 0.3674(4) 0.5982(4) 0.0385(13) Uani 1 1 d . . . . .
H7A H 0.0646 0.3711 0.5941 0.058 Uiso 1 1 calc R U . . .
H7B H 0.1713 0.3603 0.6594 0.058 Uiso 1 1 calc R U . . .
H7C H 0.1614 0.3111 0.5550 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2618(4) 0.5169(4) 0.6404(4) 0.0285(11) Uani 1 1 d . . . . .
C9 C 0.2981(4) 0.6050(4) 0.6249(3) 0.0254(10) Uani 1 1 d . . . . .
H9 H 0.2738 0.6247 0.5696 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4010(4) 0.6324(4) 0.7624(3) 0.0275(11) Uani 1 1 d . . . . .
C11 C 0.3612(5) 0.5450(4) 0.7788(4) 0.0332(12) Uani 1 1 d . . . . .
H11 H 0.3842 0.5253 0.8343 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5351(6) 0.6563(5) 0.8999(4) 0.0480(17) Uani 1 1 d . . . . .
H12A H 0.6085 0.6840 0.9085 0.072 Uiso 1 1 calc R U . . .
H12B H 0.5364 0.5852 0.8844 0.072 Uiso 1 1 calc R U . . .
H12C H 0.5024 0.6748 0.9557 0.072 Uiso 1 1 calc R U . . .
C13 C 0.5371(4) 0.8486(4) 0.8800(3) 0.0308(12) Uani 1 1 d . . . . .
H13 H 0.5643 0.8295 0.9349 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5565(5) 0.9477(4) 0.8672(4) 0.0314(12) Uani 1 1 d . . . . .
C15 C 0.6166(6) 1.0140(5) 0.9350(4) 0.0464(16) Uani 1 1 d . . . . .
H15 H 0.6415 0.9960 0.9909 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6392(6) 1.1051(5) 0.9203(5) 0.0539(19) Uani 1 1 d . . . . .
H16 H 0.6785 1.1518 0.9662 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6042(6) 1.1282(5) 0.8378(4) 0.0456(16) Uani 1 1 d . . . . .
H17 H 0.6210 1.1904 0.8252 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5446(5) 1.0598(4) 0.7741(4) 0.0328(12) Uani 1 1 d . . . . .
H18 H 0.5200 1.0769 0.7178 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2421(4) 0.8252(4) 0.8350(4) 0.0306(12) Uani 1 1 d . . . . .
H19 H 0.2755 0.7649 0.8353 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1619(5) 0.8485(5) 0.8899(4) 0.0367(13) Uani 1 1 d . . . . .
H20 H 0.1398 0.8040 0.9252 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1150(5) 0.9367(5) 0.8926(4) 0.0429(15) Uani 1 1 d . . . . .
H21 H 0.0613 0.9552 0.9308 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1481(5) 0.9977(4) 0.8385(4) 0.0394(14) Uani 1 1 d . . . . .
H22 H 0.1175 1.0594 0.8390 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2264(4) 0.9681(4) 0.7831(4) 0.0284(11) Uani 1 1 d . . . . .
C24 C 0.2535(4) 1.0299(4) 0.7205(4) 0.0298(11) Uani 1 1 d . . . . .
H24 H 0.2216 1.0910 0.7211 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2706(6) 1.1360(5) 0.5886(5) 0.0484(17) Uani 1 1 d . . . . .
H25A H 0.1950 1.1155 0.5847 0.073 Uiso 1 1 calc R U . . .
H25B H 0.2836 1.1582 0.5331 0.073 Uiso 1 1 calc R U . . .
H25C H 0.2881 1.1893 0.6402 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4180(4) 1.0258(3) 0.5481(3) 0.0223(10) Uani 1 1 d . . . . .
C27 C 0.5576(4) 0.9253(4) 0.5195(3) 0.0255(11) Uani 1 1 d . . . . .
H27 H 0.5997 0.8727 0.5323 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4738(12) 0.6008(11) 0.4017(9) 0.0423(3) Uani 0.5 1 d . . P A 1
C28B C 0.4918(11) 0.6385(10) 0.3763(8) 0.0423(3) Uani 0.5 1 d . . P A 2
C29 C 0.0506(13) 0.8839(12) 0.5477(12) 0.048(3) Uani 0.5 1 d . . P B 1
C29B C 0.0363(13) 0.8619(11) 0.5855(12) 0.048(3) Uani 0.5 1 d . . P C 2
C30 C 0.7890(7) 0.8172(9) 0.7434(7) 0.098(4) Uani 1 1 d D . . . .
C31 C 0.0098(9) 0.8092(7) 0.2643(6) 0.075(3) Uani 1 1 d . . . . .
C32 C 0.1232(10) 0.8434(10) 0.2629(9) 0.109(4) Uani 1 1 d . . . . .
H32A H 0.1711 0.7896 0.2678 0.164 Uiso 1 1 calc R U . . .
H32B H 0.1433 0.8970 0.3138 0.164 Uiso 1 1 calc R U . . .
H32C H 0.1294 0.8660 0.2063 0.164 Uiso 1 1 calc R U . . .
C33 C 0.6462(8) 0.7689(6) 0.1243(5) 0.070(3) Uani 1 1 d . . . . .
C34 C 0.6235(13) 0.6943(7) 0.1766(7) 0.118(5) Uani 1 1 d . . . . .
H34A H 0.5925 0.7244 0.2308 0.177 Uiso 1 1 calc R U . . .
H34B H 0.6902 0.6637 0.1943 0.177 Uiso 1 1 calc R U . . .
H34C H 0.5727 0.6449 0.1399 0.177 Uiso 1 1 calc R U . . .
C35 C 0.0584(10) 0.2301(7) -0.0158(8) 0.089(3) Uani 1 1 d . . . . .
C36 C 0.1170(12) 0.3174(9) 0.0070(13) 0.149(7) Uani 1 1 d . . . . .
H36A H 0.1501 0.3300 -0.0453 0.224 Uiso 1 1 calc R U . . .
H36B H 0.1731 0.3141 0.0567 0.224 Uiso 1 1 calc R U . . .
H36C H 0.0695 0.3701 0.0258 0.224 Uiso 1 1 calc R U . . .
N1 N 0.1288(4) 0.5343(4) 0.3332(3) 0.0427(12) Uani 1 1 d D . . . .
N2 N 0.1647(4) 0.4829(3) 0.4978(3) 0.0318(10) Uani 1 1 d . . . . .
N3 N 0.1883(4) 0.4553(3) 0.5779(3) 0.0312(10) Uani 1 1 d . . . . .
N4 N 0.3670(3) 0.6637(3) 0.6859(3) 0.0269(9) Uani 1 1 d . . . . .
N5 N 0.2913(4) 0.4884(3) 0.7182(3) 0.0364(11) Uani 1 1 d . . . . .
N6 N 0.4725(4) 0.6932(3) 0.8270(3) 0.0297(10) Uani 1 1 d . . . . .
N7 N 0.4829(3) 0.7864(3) 0.8167(3) 0.0263(9) Uani 1 1 d . . . . .
N8 N 0.5189(3) 0.9704(3) 0.7868(3) 0.0267(9) Uani 1 1 d . . . . .
N9 N 0.2748(3) 0.8830(3) 0.7816(3) 0.0276(9) Uani 1 1 d . . . . .
N10 N 0.3208(3) 1.0011(3) 0.6643(3) 0.0227(9) Uani 1 1 d . . . . .
N11 N 0.3368(3) 1.0552(3) 0.6001(3) 0.0250(9) Uani 1 1 d . . . . .
N12 N 0.4760(3) 0.9511(3) 0.5669(3) 0.0234(9) Uani 1 1 d . . . . .
N13 N -0.0800(7) 0.7830(6) 0.2605(6) 0.089(3) Uani 1 1 d . . . . .
N14 N 0.6597(7) 0.8269(6) 0.0849(5) 0.074(2) Uani 1 1 d . . . . .
N15 N 0.0082(9) 0.1583(7) -0.0398(7) 0.110(4) Uani 1 1 d . . . . .
F1 F 0.4711(11) 0.5596(10) 0.3158(9) 0.0964(18) Uani 0.5 1 d . . P A 1
F2 F 0.5768(11) 0.6136(10) 0.4346(8) 0.0964(18) Uani 0.5 1 d . . P A 1
F3 F 0.4264(10) 0.5376(9) 0.4427(8) 0.0964(18) Uani 0.5 1 d . . P A 1
F1B F 0.4626(11) 0.6074(10) 0.2906(9) 0.0964(18) Uani 0.5 1 d . . P A 2
F2B F 0.5869(10) 0.6824(9) 0.3931(8) 0.0964(18) Uani 0.5 1 d . . P A 2
F3B F 0.5037(11) 0.5562(10) 0.4183(9) 0.0964(18) Uani 0.5 1 d . . P A 2
F4 F -0.0588(14) 0.8514(13) 0.5395(11) 0.087(3) Uani 0.5 1 d . . P B 1
F5 F 0.0914(9) 0.9284(8) 0.4859(8) 0.087(3) Uani 0.5 1 d . . P B 1
F6 F 0.0487(13) 0.9534(15) 0.6242(11) 0.050(3) Uani 0.5 1 d . . P B 1
F4B F -0.0458(13) 0.8648(12) 0.5100(13) 0.093(3) Uani 0.5 1 d . . P C 2
F5B F 0.0266(8) 0.8174(8) 0.6512(10) 0.093(3) Uani 0.5 1 d . . P C 2
F6B F 0.064(2) 0.955(2) 0.610(2) 0.093(3) Uani 0.5 1 d . . P C 2
F7 F 0.8029(10) 0.9086(10) 0.7433(10) 0.108(2) Uani 0.5 1 d D . P D 1
F8 F 0.7516(10) 0.8108(10) 0.8260(9) 0.108(2) Uani 0.5 1 d D . P D 1
F9 F 0.8901(12) 0.8017(11) 0.7510(12) 0.108(2) Uani 0.5 1 d . . P D 1
F7B F 0.7899(10) 0.9011(10) 0.7000(9) 0.108(2) Uani 0.5 1 d D . P D 2
F8B F 0.7700(10) 0.8567(11) 0.8257(10) 0.108(2) Uani 0.5 1 d D . P D 2
F9B F 0.8774(11) 0.7624(11) 0.7427(12) 0.108(2) Uani 0.5 1 d . . P D 2
F10 F 0.3881(7) 0.6179(8) 0.0735(6) 0.101(3) Uani 0.7 1 d . . P E 1
F10B F 0.3819(16) 0.552(2) 0.0218(17) 0.101(3) Uani 0.3 1 d . . P E 2
F11 F 0.2668(4) 0.6529(3) -0.0414(3) 0.0724(13) Uani 1 1 d . . . . .
F12 F 0.1397(7) 0.5510(6) -0.0025(6) 0.077(2) Uani 0.7 1 d . . P E 1
F12B F 0.1384(8) 0.5958(14) 0.0210(16) 0.077(2) Uani 0.3 1 d D . P E 2
F13 F 0.2629(5) 0.5131(4) 0.1060(4) 0.0887(16) Uani 1 1 d . . . . .
F14 F 0.2191(7) 0.6763(6) 0.1006(6) 0.079(2) Uani 0.7 1 d . . P E 1
F15 F 0.3154(10) 0.4950(6) -0.0269(6) 0.096(3) Uani 0.7 1 d . . P E 1
F14B F 0.2795(18) 0.6610(15) 0.1160(13) 0.079(2) Uani 0.3 1 d D . P E 2
F15B F 0.236(2) 0.4990(15) -0.0637(13) 0.096(3) Uani 0.3 1 d . . P E 2
P1 P 0.26325(18) 0.58522(15) 0.03150(13) 0.0576(5) Uani 1 1 d D . . . .
Sm1 Sm 0.41184(2) 0.83762(2) 0.66670(2) 0.02008(10) Uani 1 1 d . . . . .
S1 S 0.39891(13) 0.71433(12) 0.42114(9) 0.0423(3) Uani 1 1 d D . . . .
S2 S 0.1267(3) 0.7797(2) 0.5615(2) 0.0410(5) Uani 0.5 1 d . . P B 1
S2B S 0.1434(3) 0.8127(2) 0.5241(2) 0.0410(5) Uani 0.5 1 d . . P C 2
S3 S 0.69164(12) 0.74298(11) 0.66412(10) 0.0407(3) Uani 1 1 d . . . . .
O1 O 0.4262(3) 0.7399(3) 0.5184(2) 0.0344(9) Uani 1 1 d . . . . .
O2 O 0.4578(10) 0.7751(9) 0.3705(7) 0.064(3) Uani 0.55 1 d . . P A 1
O3 O 0.2925(18) 0.683(2) 0.3833(19) 0.062(5) Uani 0.55 1 d . . P A 1
O2B O 0.3921(12) 0.7985(11) 0.3797(9) 0.064(3) Uani 0.45 1 d . . P A 2
O3B O 0.302(2) 0.656(3) 0.402(2) 0.062(5) Uani 0.45 1 d D . P A 2
O4 O 0.2340(3) 0.8130(3) 0.5864(3) 0.0407(10) Uani 1 1 d . . . . .
O5 O 0.0876(8) 0.7539(8) 0.6372(8) 0.061(2) Uani 0.5 1 d . . P B 1
O6 O 0.0991(13) 0.7095(14) 0.4921(12) 0.061(2) Uani 0.5 1 d . . P B 1
O5B O 0.1633(10) 0.8847(8) 0.4685(7) 0.061(2) Uani 0.5 1 d . . P C 2
O6B O 0.1060(16) 0.7222(13) 0.4704(10) 0.061(2) Uani 0.5 1 d . . P C 2
O7 O 0.5951(3) 0.7990(3) 0.6680(3) 0.0345(9) Uani 1 1 d . . . . .
O8 O 0.7331(4) 0.7364(4) 0.5807(3) 0.0631(14) Uani 1 1 d . . . . .
O9 O 0.6873(6) 0.6575(5) 0.7007(6) 0.100(2) Uani 1 1 d . . . . .
H1N H 0.186(3) 0.554(5) 0.369(4) 0.045(19) Uiso 1 1 d 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
C1 N1 1.342(9) . ?
C1 C2 1.379(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(9) . ?
C4 H4 0.9500 . ?
C5 N1 1.336(9) . ?
C5 C6 1.446(9) . ?
C6 N2 1.285(7) . ?
C6 H6 0.9500 . ?
C7 N3 1.447(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N5 1.330(7) . ?
C8 C9 1.377(7) . ?
C8 N3 1.403(7) . ?
C9 N4 1.340(7) . ?
C9 H9 0.9500 . ?
C10 N4 1.344(7) . ?
C10 C11 1.387(7) . ?
C10 N6 1.401(7) . ?
C11 N5 1.330(7) . ?
C11 H11 0.9500 . ?
C12 N6 1.461(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N7 1.292(7) . ?
C13 C14 1.456(8) . ?
C13 H13 0.9500 . ?
C14 N8 1.353(7) . ?
C14 C15 1.393(8) . ?
C15 C16 1.364(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(8) . ?
C17 H17 0.9500 . ?
C18 N8 1.340(7) . ?
C18 H18 0.9500 . ?
C19 N9 1.336(7) . ?
C19 C20 1.388(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(8) . ?
C22 H22 0.9500 . ?
C23 N9 1.345(7) . ?
C23 C24 1.460(7) . ?
C24 N10 1.290(7) . ?
C24 H24 0.9500 . ?
C25 N11 1.440(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N12 1.340(6) . ?
C26 N11 1.386(6) . ?
C26 C27 1.392(7) 2_676 ?
C27 N12 1.339(7) . ?
C27 C26 1.392(7) 2_676 ?
C27 H27 0.9500 . ?
C28 F1 1.323(19) . ?
C28 F2 1.33(2) . ?
C28 F3 1.34(2) . ?
C28 S1 1.856(17) . ?
C28B F1B 1.303(18) . ?
C28B F2B 1.311(18) . ?
C28B F3B 1.42(2) . ?
C28B S1 1.709(14) . ?
C29 F5 1.36(2) . ?
C29 F6 1.38(3) . ?
C29 F4 1.42(2) . ?
C29 S2 1.790(16) . ?
C29B F5B 1.285(19) . ?
C29B F6B 1.32(3) . ?
C29B F4B 1.46(2) . ?
C29B S2B 1.80(2) . ?
C30 F7 1.288(15) . ?
C30 F9 1.288(18) . ?
C30 F8B 1.323(15) . ?
C30 F9B 1.362(18) . ?
C30 F8 1.407(15) . ?
C30 F7B 1.448(15) . ?
C30 S3 1.785(11) . ?
C31 N13 1.173(13) . ?
C31 C32 1.500(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N14 1.114(11) . ?
C33 C34 1.466(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N15 1.154(14) . ?
C35 C36 1.383(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 H1N 0.86(2) . ?
N2 N3 1.345(6) . ?
N4 Sm1 2.564(4) . ?
N6 N7 1.347(6) . ?
N7 Sm1 2.580(4) . ?
N8 Sm1 2.590(4) . ?
N9 Sm1 2.599(4) . ?
N10 N11 1.368(6) . ?
N10 Sm1 2.581(4) . ?
N12 Sm1 2.566(4) . ?
F10 P1 1.648(8) . ?
F10B P1 1.58(2) . ?
F11 P1 1.587(5) . ?
F12 P1 1.615(8) . ?
F12B P1 1.572(10) . ?
F13 P1 1.649(5) . ?
F14 P1 1.646(8) . ?
F15 P1 1.603(8) . ?
F14B P1 1.500(15) . ?
F15B P1 1.70(2) . ?
Sm1 O7 2.375(4) . ?
Sm1 O4 2.407(4) . ?
Sm1 O1 2.442(4) . ?
S1 O3 1.421(18) . ?
S1 O3B 1.429(19) . ?
S1 O2B 1.433(15) . ?
S1 O1 1.454(4) . ?
S1 O2 1.487(10) . ?
S2 O6 1.31(2) . ?
S2 O5 1.404(12) . ?
S2 O4 1.406(5) . ?
S2B O4 1.394(5) . ?
S2B O6B 1.416(19) . ?
S2B O5B 1.463(12) . ?
S3 O9 1.410(6) . ?
S3 O8 1.413(5) . ?
S3 O7 1.457(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 119.1(8) . . ?
N1 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.3(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.8(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 117.5(6) . . ?
N1 C5 C6 119.9(5) . . ?
C4 C5 C6 122.6(6) . . ?
N2 C6 C5 117.9(6) . . ?
N2 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 C9 120.8(5) . . ?
N5 C8 N3 116.8(5) . . ?
C9 C8 N3 122.3(5) . . ?
N4 C9 C8 121.6(5) . . ?
N4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N4 C10 C11 120.7(5) . . ?
N4 C10 N6 117.9(5) . . ?
C11 C10 N6 121.3(5) . . ?
N5 C11 C10 121.2(5) . . ?
N5 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 C14 120.1(5) . . ?
N7 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
N8 C14 C15 122.3(5) . . ?
N8 C14 C13 117.7(5) . . ?
C15 C14 C13 119.9(5) . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.0(6) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 118.7(6) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N8 C18 C17 123.9(5) . . ?
N8 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N9 C19 C20 123.5(5) . . ?
N9 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C21 C20 C19 119.2(5) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 118.2(5) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N9 C23 C22 122.9(5) . . ?
N9 C23 C24 118.6(5) . . ?
C22 C23 C24 118.5(5) . . ?
N10 C24 C23 119.7(5) . . ?
N10 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
N11 C25 H25A 109.5 . . ?
N11 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N11 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N12 C26 N11 118.2(4) . . ?
N12 C26 C27 120.4(4) . 2_676 ?
N11 C26 C27 121.4(4) . 2_676 ?
N12 C27 C26 121.2(5) . 2_676 ?
N12 C27 H27 119.4 . . ?
C26 C27 H27 119.4 2_676 . ?
F1 C28 F2 106.4(13) . . ?
F1 C28 F3 107.0(13) . . ?
F2 C28 F3 109.5(14) . . ?
F1 C28 S1 114.3(12) . . ?
F2 C28 S1 113.0(11) . . ?
F3 C28 S1 106.4(10) . . ?
F1B C28B F2B 113.0(13) . . ?
F1B C28B F3B 107.8(12) . . ?
F2B C28B F3B 104.2(12) . . ?
F1B C28B S1 110.0(11) . . ?
F2B C28B S1 109.9(10) . . ?
F3B C28B S1 111.7(10) . . ?
F5 C29 F6 106.9(15) . . ?
F5 C29 F4 123.2(13) . . ?
F6 C29 F4 96.7(16) . . ?
F5 C29 S2 109.1(13) . . ?
F6 C29 S2 115.8(12) . . ?
F4 C29 S2 105.3(11) . . ?
F5B C29B F6B 115(2) . . ?
F5B C29B F4B 125.5(14) . . ?
F6B C29B F4B 100.4(18) . . ?
F5B C29B S2B 110.3(11) . . ?
F6B C29B S2B 103.8(15) . . ?
F4B C29B S2B 99.5(13) . . ?
F7 C30 F9 93.9(12) . . ?
F8B C30 F9B 113.0(12) . . ?
F7 C30 F8 106.2(11) . . ?
F9 C30 F8 108.0(13) . . ?
F8B C30 F7B 101.9(12) . . ?
F9B C30 F7B 117.5(13) . . ?
F7 C30 S3 121.6(9) . . ?
F9 C30 S3 123.9(8) . . ?
F8B C30 S3 122.8(9) . . ?
F9B C30 S3 103.4(8) . . ?
F8 C30 S3 102.0(8) . . ?
F7B C30 S3 98.3(7) . . ?
N13 C31 C32 176.3(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 C34 177.3(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N15 C35 C36 176.0(15) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 N1 C1 124.1(6) . . ?
C5 N1 H1N 117(5) . . ?
C1 N1 H1N 117(5) . . ?
C6 N2 N3 118.5(5) . . ?
N2 N3 C8 115.5(4) . . ?
N2 N3 C7 122.6(5) . . ?
C8 N3 C7 121.9(5) . . ?
C9 N4 C10 117.3(4) . . ?
C9 N4 Sm1 121.1(3) . . ?
C10 N4 Sm1 121.1(3) . . ?
C8 N5 C11 118.2(5) . . ?
N7 N6 C10 116.6(4) . . ?
N7 N6 C12 122.0(5) . . ?
C10 N6 C12 121.4(5) . . ?
C13 N7 N6 119.2(4) . . ?
C13 N7 Sm1 119.8(3) . . ?
N6 N7 Sm1 120.7(3) . . ?
C18 N8 C14 116.6(5) . . ?
C18 N8 Sm1 124.8(3) . . ?
C14 N8 Sm1 118.5(3) . . ?
C19 N9 C23 116.8(5) . . ?
C19 N9 Sm1 125.1(4) . . ?
C23 N9 Sm1 117.9(3) . . ?
C24 N10 N11 118.7(4) . . ?
C24 N10 Sm1 119.9(3) . . ?
N11 N10 Sm1 121.2(3) . . ?
N10 N11 C26 115.7(4) . . ?
N10 N11 C25 120.6(4) . . ?
C26 N11 C25 123.8(4) . . ?
C27 N12 C26 118.4(4) . . ?
C27 N12 Sm1 119.3(3) . . ?
C26 N12 Sm1 121.2(3) . . ?
F14B P1 F12B 92.6(11) . . ?
F14B P1 F10B 101.7(13) . . ?
F12B P1 F10B 165.6(13) . . ?
F14B P1 F11 99.7(10) . . ?
F12B P1 F11 87.0(9) . . ?
F10B P1 F11 92.4(9) . . ?
F11 P1 F15 94.6(3) . . ?
F11 P1 F12 92.8(4) . . ?
F15 P1 F12 96.7(6) . . ?
F11 P1 F14 89.4(4) . . ?
F15 P1 F14 173.9(5) . . ?
F12 P1 F14 87.7(5) . . ?
F11 P1 F10 91.1(4) . . ?
F15 P1 F10 84.6(6) . . ?
F12 P1 F10 175.7(5) . . ?
F14 P1 F10 90.7(5) . . ?
F14B P1 F13 81.2(10) . . ?
F12B P1 F13 94.6(9) . . ?
F10B P1 F13 85.8(9) . . ?
F11 P1 F13 178.1(3) . . ?
F15 P1 F13 83.7(4) . . ?
F12 P1 F13 88.2(4) . . ?
F14 P1 F13 92.1(4) . . ?
F10 P1 F13 87.9(4) . . ?
F14B P1 F15B 176.3(13) . . ?
F12B P1 F15B 83.9(12) . . ?
F10B P1 F15B 81.9(13) . . ?
F11 P1 F15B 81.0(7) . . ?
F13 P1 F15B 98.2(7) . . ?
O7 Sm1 O4 146.84(14) . . ?
O7 Sm1 O1 74.50(14) . . ?
O4 Sm1 O1 72.54(14) . . ?
O7 Sm1 N4 89.25(14) . . ?
O4 Sm1 N4 79.60(14) . . ?
O1 Sm1 N4 76.27(13) . . ?
O7 Sm1 N12 79.05(13) . . ?
O4 Sm1 N12 94.18(14) . . ?
O1 Sm1 N12 72.14(13) . . ?
N4 Sm1 N12 148.21(13) . . ?
O7 Sm1 N7 69.44(13) . . ?
O4 Sm1 N7 128.43(15) . . ?
O1 Sm1 N7 123.89(14) . . ?
N4 Sm1 N7 62.03(13) . . ?
N12 Sm1 N7 136.48(13) . . ?
O7 Sm1 N10 130.49(13) . . ?
O4 Sm1 N10 68.92(13) . . ?
O1 Sm1 N10 114.92(13) . . ?
N4 Sm1 N10 139.92(13) . . ?
N12 Sm1 N10 61.00(13) . . ?
N7 Sm1 N10 121.18(13) . . ?
O7 Sm1 N8 73.41(14) . . ?
O4 Sm1 N8 137.65(14) . . ?
O1 Sm1 N8 140.16(13) . . ?
N4 Sm1 N8 125.86(13) . . ?
N12 Sm1 N8 79.11(13) . . ?
N7 Sm1 N8 63.85(13) . . ?
N10 Sm1 N8 71.45(13) . . ?
O7 Sm1 N9 138.36(13) . . ?
O4 Sm1 N9 71.60(15) . . ?
O1 Sm1 N9 141.26(14) . . ?
N4 Sm1 N9 83.30(14) . . ?
N12 Sm1 N9 124.57(13) . . ?
N7 Sm1 N9 70.93(14) . . ?
N10 Sm1 N9 63.96(13) . . ?
N8 Sm1 N9 78.17(14) . . ?
O3B S1 O2B 112.3(11) . . ?
O3 S1 O1 120.5(13) . . ?
O3B S1 O1 109.0(15) . . ?
O2B S1 O1 112.0(6) . . ?
O3 S1 O2 116.1(9) . . ?
O1 S1 O2 113.5(5) . . ?
O3B S1 C28B 103.5(19) . . ?
O2B S1 C28B 110.2(8) . . ?
O1 S1 C28B 109.5(5) . . ?
O3 S1 C28 103.3(14) . . ?
O1 S1 C28 98.1(4) . . ?
O2 S1 C28 100.1(7) . . ?
O6 S2 O5 108.2(8) . . ?
O6 S2 O4 121.3(8) . . ?
O5 S2 O4 108.2(5) . . ?
O6 S2 C29 109.1(10) . . ?
O5 S2 C29 101.4(8) . . ?
O4 S2 C29 106.8(6) . . ?
O4 S2B O6B 117.5(8) . . ?
O4 S2B O5B 107.7(5) . . ?
O6B S2B O5B 111.4(7) . . ?
O4 S2B C29B 107.6(6) . . ?
O6B S2B C29B 107.9(10) . . ?
O5B S2B C29B 103.9(7) . . ?
O9 S3 O8 117.5(4) . . ?
O9 S3 O7 114.4(4) . . ?
O8 S3 O7 112.5(3) . . ?
O9 S3 C30 102.1(6) . . ?
O8 S3 C30 104.3(4) . . ?
O7 S3 C30 103.7(3) . . ?
S1 O1 Sm1 153.5(3) . . ?
S2B O4 Sm1 164.4(3) . . ?
S2 O4 Sm1 160.8(3) . . ?
S3 O7 Sm1 161.0(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 0.2(12) . . . . ?
C1 C2 C3 C4 -1.7(12) . . . . ?
C2 C3 C4 C5 1.8(11) . . . . ?
C3 C4 C5 N1 -0.3(10) . . . . ?
C3 C4 C5 C6 178.6(6) . . . . ?
N1 C5 C6 N2 5.6(8) . . . . ?
C4 C5 C6 N2 -173.2(6) . . . . ?
N5 C8 C9 N4 2.3(8) . . . . ?
N3 C8 C9 N4 178.9(5) . . . . ?
N4 C10 C11 N5 2.3(9) . . . . ?
N6 C10 C11 N5 178.4(5) . . . . ?
N7 C13 C14 N8 -2.0(8) . . . . ?
N7 C13 C14 C15 -178.8(6) . . . . ?
N8 C14 C15 C16 -0.3(11) . . . . ?
C13 C14 C15 C16 176.4(7) . . . . ?
C14 C15 C16 C17 -1.6(12) . . . . ?
C15 C16 C17 C18 2.1(12) . . . . ?
C16 C17 C18 N8 -0.9(11) . . . . ?
N9 C19 C20 C21 -2.1(9) . . . . ?
C19 C20 C21 C22 1.6(10) . . . . ?
C20 C21 C22 C23 0.3(10) . . . . ?
C21 C22 C23 N9 -2.1(9) . . . . ?
C21 C22 C23 C24 174.6(6) . . . . ?
N9 C23 C24 N10 1.4(8) . . . . ?
C22 C23 C24 N10 -175.5(5) . . . . ?
C4 C5 N1 C1 -1.4(10) . . . . ?
C6 C5 N1 C1 179.8(6) . . . . ?
C2 C1 N1 C5 1.4(11) . . . . ?
C5 C6 N2 N3 -178.8(5) . . . . ?
C6 N2 N3 C8 -176.8(5) . . . . ?
C6 N2 N3 C7 4.2(8) . . . . ?
N5 C8 N3 N2 -176.3(5) . . . . ?
C9 C8 N3 N2 7.0(7) . . . . ?
N5 C8 N3 C7 2.8(8) . . . . ?
C9 C8 N3 C7 -174.0(5) . . . . ?
C8 C9 N4 C10 1.2(8) . . . . ?
C8 C9 N4 Sm1 -170.7(4) . . . . ?
C11 C10 N4 C9 -3.4(8) . . . . ?
N6 C10 N4 C9 -179.6(5) . . . . ?
C11 C10 N4 Sm1 168.5(4) . . . . ?
N6 C10 N4 Sm1 -7.7(6) . . . . ?
C9 C8 N5 C11 -3.4(8) . . . . ?
N3 C8 N5 C11 179.7(5) . . . . ?
C10 C11 N5 C8 1.2(9) . . . . ?
N4 C10 N6 N7 14.5(7) . . . . ?
C11 C10 N6 N7 -161.7(5) . . . . ?
N4 C10 N6 C12 -163.5(5) . . . . ?
C11 C10 N6 C12 20.3(8) . . . . ?
C14 C13 N7 N6 175.1(5) . . . . ?
C14 C13 N7 Sm1 1.0(7) . . . . ?
C10 N6 N7 C13 171.3(5) . . . . ?
C12 N6 N7 C13 -10.7(8) . . . . ?
C10 N6 N7 Sm1 -14.5(6) . . . . ?
C12 N6 N7 Sm1 163.4(5) . . . . ?
C17 C18 N8 C14 -1.0(9) . . . . ?
C17 C18 N8 Sm1 -178.0(5) . . . . ?
C15 C14 N8 C18 1.6(9) . . . . ?
C13 C14 N8 C18 -175.2(5) . . . . ?
C15 C14 N8 Sm1 178.7(5) . . . . ?
C13 C14 N8 Sm1 2.0(7) . . . . ?
C20 C19 N9 C23 0.4(8) . . . . ?
C20 C19 N9 Sm1 -174.2(4) . . . . ?
C22 C23 N9 C19 1.7(8) . . . . ?
C24 C23 N9 C19 -175.0(5) . . . . ?
C22 C23 N9 Sm1 176.7(5) . . . . ?
C24 C23 N9 Sm1 0.0(6) . . . . ?
C23 C24 N10 N11 173.4(5) . . . . ?
C23 C24 N10 Sm1 -2.1(7) . . . . ?
C24 N10 N11 C26 173.6(5) . . . . ?
Sm1 N10 N11 C26 -11.0(5) . . . . ?
C24 N10 N11 C25 -7.4(7) . . . . ?
Sm1 N10 N11 C25 168.0(4) . . . . ?
N12 C26 N11 N10 -2.8(6) . . . . ?
C27 C26 N11 N10 180.0(4) 2_676 . . . ?
N12 C26 N11 C25 178.3(5) . . . . ?
C27 C26 N11 C25 1.0(8) 2_676 . . . ?
C26 C27 N12 C26 -0.3(8) 2_676 . . . ?
C26 C27 N12 Sm1 167.5(4) 2_676 . . . ?
N11 C26 N12 C27 -177.0(4) . . . . ?
C27 C26 N12 C27 0.3(8) 2_676 . . . ?
N11 C26 N12 Sm1 15.4(6) . . . . ?
C27 C26 N12 Sm1 -167.3(4) 2_676 . . . ?
F1B C28B S1 O3B 57.7(16) . . . . ?
F2B C28B S1 O3B -177.3(14) . . . . ?
F3B C28B S1 O3B -62.0(14) . . . . ?
F1B C28B S1 O2B -62.6(14) . . . . ?
F2B C28B S1 O2B 62.5(13) . . . . ?
F3B C28B S1 O2B 177.7(10) . . . . ?
F1B C28B S1 O1 173.8(10) . . . . ?
F2B C28B S1 O1 -61.2(12) . . . . ?
F3B C28B S1 O1 54.1(10) . . . . ?
F1 C28 S1 O3 59.6(16) . . . . ?
F2 C28 S1 O3 -178.5(15) . . . . ?
F3 C28 S1 O3 -58.3(14) . . . . ?
F1 C28 S1 O1 -176.3(11) . . . . ?
F2 C28 S1 O1 -54.5(11) . . . . ?
F3 C28 S1 O1 65.7(9) . . . . ?
F1 C28 S1 O2 -60.6(13) . . . . ?
F2 C28 S1 O2 61.3(12) . . . . ?
F3 C28 S1 O2 -178.5(9) . . . . ?
F5 C29 S2 O6 -76.2(13) . . . . ?
F6 C29 S2 O6 163.3(14) . . . . ?
F4 C29 S2 O6 57.8(15) . . . . ?
F5 C29 S2 O5 169.8(10) . . . . ?
F6 C29 S2 O5 49.3(15) . . . . ?
F4 C29 S2 O5 -56.2(13) . . . . ?
F5 C29 S2 O4 56.6(12) . . . . ?
F6 C29 S2 O4 -63.9(14) . . . . ?
F4 C29 S2 O4 -169.4(11) . . . . ?
F5B C29B S2B O4 -51.8(12) . . . . ?
F6B C29B S2B O4 71.3(17) . . . . ?
F4B C29B S2B O4 174.6(9) . . . . ?
F5B C29B S2B O6B 75.8(13) . . . . ?
F6B C29B S2B O6B -161.0(17) . . . . ?
F4B C29B S2B O6B -57.8(12) . . . . ?
F5B C29B S2B O5B -165.8(10) . . . . ?
F6B C29B S2B O5B -42.7(18) . . . . ?
F4B C29B S2B O5B 60.6(11) . . . . ?
F7 C30 S3 O9 -167.4(10) . . . . ?
F9 C30 S3 O9 71.8(15) . . . . ?
F8B C30 S3 O9 -71.3(13) . . . . ?
F9B C30 S3 O9 57.9(12) . . . . ?
F8 C30 S3 O9 -49.7(9) . . . . ?
F7B C30 S3 O9 178.8(7) . . . . ?
F7 C30 S3 O8 69.8(11) . . . . ?
F9 C30 S3 O8 -51.0(16) . . . . ?
F8B C30 S3 O8 166.0(12) . . . . ?
F9B C30 S3 O8 -64.9(12) . . . . ?
F8 C30 S3 O8 -172.5(8) . . . . ?
F7B C30 S3 O8 56.0(8) . . . . ?
F7 C30 S3 O7 -48.2(11) . . . . ?
F9 C30 S3 O7 -169.0(14) . . . . ?
F8B C30 S3 O7 47.9(13) . . . . ?
F9B C30 S3 O7 177.1(11) . . . . ?
F8 C30 S3 O7 69.5(9) . . . . ?
F7B C30 S3 O7 -62.0(7) . . . . ?
O3 S1 O1 Sm1 -62.6(14) . . . . ?
O3B S1 O1 Sm1 -82.4(17) . . . . ?
O2B S1 O1 Sm1 42.4(9) . . . . ?
O2 S1 O1 Sm1 81.9(8) . . . . ?
C28B S1 O1 Sm1 165.0(7) . . . . ?
C28 S1 O1 Sm1 -173.2(7) . . . . ?
O6B S2B O4 Sm1 112.1(13) . . . . ?
O5B S2B O4 Sm1 -14.6(13) . . . . ?
C29B S2B O4 Sm1 -126.0(12) . . . . ?
O6 S2 O4 Sm1 -103.0(12) . . . . ?
O5 S2 O4 Sm1 22.8(11) . . . . ?
C29 S2 O4 Sm1 131.2(10) . . . . ?
O9 S3 O7 Sm1 -34.4(9) . . . . ?
O8 S3 O7 Sm1 103.1(8) . . . . ?
C30 S3 O7 Sm1 -144.7(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O3 0.86(2) 2.19(6) 2.84(2) 132(6) .
N1 H1N O3B 0.86(2) 1.97(5) 2.72(2) 146(7) .

_refine_diff_density_max         2.474
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_Cd4L4
_database_code_depnum_ccdc_archive 'CCDC 2171968'
loop_
_audit_author_name
_audit_author_address
'Corinne Bailly'
;University of Strasbourg
France
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 Cd4 N32, 6(C F3 O3 S)'
_chemical_formula_sum            'C78 H72 Cd4 F18 N32 O18 S6'
_chemical_formula_weight         2729.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

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

_cell_length_a                   19.2681(9)
_cell_length_b                   24.4819(12)
_cell_length_c                   26.1478(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12334.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9293
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.68

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             5432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.875
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129852
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         28.087
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7634
_reflns_number_gt                4585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'

_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)+(0.1080P)²+224.9480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7634
_refine_ls_number_parameters     341
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2882
_refine_ls_wR_factor_gt          0.2404
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
C1 C 0.0784(4) 0.4386(4) 0.2048(3) 0.051(2) Uani 1 1 d . . . . .
H1 H 0.0702 0.4297 0.2396 0.061 Uiso 1 1 calc R U . . .
C2 C 0.0314(5) 0.4212(4) 0.1685(4) 0.064(3) Uani 1 1 d . . . . .
H2 H -0.0081 0.4004 0.1782 0.076 Uiso 1 1 calc R U . . .
C3 C 0.0422(5) 0.4341(4) 0.1189(4) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.0103 0.4225 0.0935 0.072 Uiso 1 1 calc R U . . .
C4 C 0.0982(5) 0.4635(4) 0.1059(3) 0.0518(15) Uani 1 1 d . . . . .
H4 H 0.1054 0.4732 0.0711 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1459(5) 0.4800(4) 0.1431(3) 0.0518(15) Uani 1 1 d . . . . .
C6 C 0.2069(5) 0.5134(3) 0.1306(3) 0.0454(19) Uani 1 1 d . . . . .
H6 H 0.2179 0.5225 0.0962 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3198(6) 0.5796(4) 0.1096(3) 0.067(3) Uani 1 1 d . . . . .
H7A H 0.2843 0.6043 0.0961 0.101 Uiso 1 1 calc R U . . .
H7B H 0.3232 0.5473 0.0875 0.101 Uiso 1 1 calc R U . . .
H7C H 0.3647 0.5984 0.1103 0.101 Uiso 1 1 calc R U . . .
C8 C 0.3272(4) 0.5859(3) 0.2052(3) 0.0382(16) Uani 1 1 d . . . . .
C9 C 0.3810(4) 0.6250(4) 0.2049(3) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.3994 0.6370 0.1731 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3820(4) 0.6283(3) 0.2929(3) 0.0362(16) Uani 1 1 d . . . . .
C11 C 0.3292(4) 0.5891(3) 0.2934(3) 0.0351(16) Uani 1 1 d . . . . .
H11 H 0.3123 0.5765 0.3254 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3892(5) 0.6337(4) 0.3879(4) 0.063(3) Uani 1 1 d . . . . .
H12A H 0.4301 0.6217 0.4072 0.095 Uiso 1 1 calc R U . . .
H12B H 0.3558 0.6036 0.3857 0.095 Uiso 1 1 calc R U . . .
H12C H 0.3676 0.6648 0.4053 0.095 Uiso 1 1 calc R U . . .
C13 C 0.4900(4) 0.7102(3) 0.3692(4) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.4756 0.7019 0.4031 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5465(4) 0.7499(3) 0.3596(4) 0.054(2) Uani 1 1 d . . . . .
C15 C 0.5788(6) 0.7744(4) 0.4021(5) 0.075(3) Uani 1 1 d . . . . .
H15 H 0.5635 0.7660 0.4358 0.090 Uiso 1 1 calc R U . . .
C16 C 0.6322(6) 0.8104(5) 0.3949(6) 0.083(4) Uani 1 1 d . . . . .
H16 H 0.6547 0.8275 0.4230 0.100 Uiso 1 1 calc R U . . .
C17 C 0.6524(6) 0.8212(5) 0.3445(6) 0.088(4) Uani 1 1 d D . . . .
H17 H 0.6898 0.8454 0.3378 0.106 Uiso 1 1 calc R U . . .
C18 C 0.6180(5) 0.7969(4) 0.3056(5) 0.076(4) Uani 1 1 d D . . . .
H18 H 0.6325 0.8051 0.2717 0.091 Uiso 1 1 calc R U . . .
C19 C 0.7060(6) 0.7859(5) 0.1598(4) 0.066(3) Uani 1 1 d . . . . .
C20 C 0.6409(12) 0.6647(11) 0.5000 0.1024(16) Uani 1 2 d S T P . .
N1 N 0.1353(3) 0.4676(3) 0.1928(2) 0.0392(14) Uani 1 1 d . . . . .
N2 N 0.2450(4) 0.5300(2) 0.1681(2) 0.0410(15) Uani 1 1 d . . . . .
N3 N 0.3009(4) 0.5626(3) 0.1616(3) 0.0507(18) Uani 1 1 d . . . . .
N4 N 0.4070(3) 0.6460(2) 0.2489(3) 0.0431(15) Uani 1 1 d . . . . .
N5 N 0.3024(3) 0.5693(2) 0.2517(2) 0.0340(12) Uani 1 1 d . . . . .
N6 N 0.4100(3) 0.6499(3) 0.3368(2) 0.0437(16) Uani 1 1 d . . . . .
N7 N 0.4613(3) 0.6877(2) 0.3311(3) 0.0404(15) Uani 1 1 d . . . . .
N8 N 0.5631(4) 0.7607(3) 0.3117(3) 0.057(2) Uani 1 1 d . . . . .
O1 O 0.6728(4) 0.8725(3) 0.2060(3) 0.076(2) Uani 1 1 d . . . . .
O2 O 0.6485(7) 0.8683(4) 0.1170(4) 0.132(4) Uani 1 1 d . . . . .
O3 O 0.5832(4) 0.8110(3) 0.1809(5) 0.128(5) Uani 1 1 d . . . . .
O4 O 0.5440(7) 0.6232(6) 0.4574(6) 0.181(6) Uani 1 1 d . . . . .
O5 O 0.5266(10) 0.7134(8) 0.5000 0.181(6) Uani 1 2 d S T P . .
F1 F 0.7684(4) 0.8032(3) 0.1484(3) 0.104(3) Uani 1 1 d . . . . .
F2 F 0.7081(4) 0.7516(3) 0.1965(3) 0.106(3) Uani 1 1 d . . . . .
F3 F 0.6906(5) 0.7529(4) 0.1189(3) 0.130(3) Uani 1 1 d . . . . .
F4 F 0.6835(9) 0.6219(8) 0.5000 0.160(3) Uani 1 2 d S T P . .
F5 F 0.6683(6) 0.6994(5) 0.5405(5) 0.160(3) Uani 1 1 d . . . . .
S1 S 0.64407(15) 0.83959(13) 0.16662(13) 0.0770(8) Uani 1 1 d . . . . .
S2 S 0.5545(3) 0.6558(3) 0.5000 0.1024(16) Uani 1 2 d S T P . .
Cd1 Cd 0.21537(4) 0.5000 0.2500 0.0400(2) Uani 1 2 d S T P . .
Cd2 Cd 0.5000 0.71626(4) 0.2500 0.0540(3) Uani 1 2 d S T 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
C1 N1 1.343(11) . ?
C1 C2 1.380(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.349(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.340(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(12) . ?
C4 H4 0.9500 . ?
C5 N1 1.350(11) . ?
C5 C6 1.470(13) . ?
C6 N2 1.292(10) . ?
C6 H6 0.9500 . ?
C7 N3 1.469(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N5 1.367(9) . ?
C8 N3 1.371(10) . ?
C8 C9 1.412(11) . ?
C9 N4 1.356(11) . ?
C9 H9 0.9500 . ?
C10 N4 1.320(10) . ?
C10 N6 1.375(10) . ?
C10 C11 1.398(10) . ?
C11 N5 1.299(9) . ?
C11 H11 0.9500 . ?
C12 N6 1.451(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N7 1.266(11) . ?
C13 C14 1.481(12) . ?
C13 H13 0.9500 . ?
C14 N8 1.320(13) . ?
C14 C15 1.409(15) . ?
C15 C16 1.368(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.354(13) . ?
C17 H17 0.9500 . ?
C18 N8 1.388(12) . ?
C18 H18 0.9500 . ?
C19 F2 1.276(12) . ?
C19 F1 1.308(12) . ?
C19 F3 1.372(13) . ?
C19 S1 1.785(11) . ?
C20 F4 1.33(3) . ?
C20 F5 1.457(19) . ?
C20 F5 1.457(19) 12_556 ?
C20 S2 1.68(2) . ?
N1 Cd1 2.291(6) . ?
N2 N3 1.352(9) . ?
N2 Cd1 2.334(6) . ?
N4 Cd2 2.485(6) . ?
N5 Cd1 2.386(6) . ?
N6 N7 1.361(8) . ?
N7 Cd2 2.356(7) . ?
N8 Cd2 2.294(8) . ?
O1 S1 1.421(8) . ?
O2 S1 1.479(11) . ?
O3 S1 1.415(10) . ?
O4 S2 1.384(11) . ?
O5 S2 1.508(19) . ?
S2 O4 1.384(11) 12_556 ?
Cd1 N1 2.291(6) 2_565 ?
Cd1 N2 2.334(6) 2_565 ?
Cd1 N5 2.386(6) 2_565 ?
Cd2 N8 2.294(8) 3_655 ?
Cd2 N7 2.356(7) 3_655 ?
Cd2 N4 2.485(6) 3_655 ?

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 C1 C2 122.5(9) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.2(10) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 119.6(9) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.4(9) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 120.4(9) . . ?
N1 C5 C6 117.5(7) . . ?
C4 C5 C6 122.1(8) . . ?
N2 C6 C5 117.3(7) . . ?
N2 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 N3 119.1(7) . . ?
N5 C8 C9 117.6(7) . . ?
N3 C8 C9 123.2(7) . . ?
N4 C9 C8 121.5(7) . . ?
N4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
N4 C10 N6 117.3(7) . . ?
N4 C10 C11 119.9(7) . . ?
N6 C10 C11 122.8(7) . . ?
N5 C11 C10 122.5(7) . . ?
N5 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 C14 118.2(9) . . ?
N7 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
N8 C14 C15 123.9(9) . . ?
N8 C14 C13 118.1(9) . . ?
C15 C14 C13 118.0(10) . . ?
C16 C15 C14 119.8(12) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 117.5(12) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C18 C17 C16 119.3(11) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 N8 124.5(11) . . ?
C17 C18 H18 117.7 . . ?
N8 C18 H18 117.7 . . ?
F2 C19 F1 110.8(10) . . ?
F2 C19 F3 102.0(10) . . ?
F1 C19 F3 102.2(9) . . ?
F2 C19 S1 115.4(8) . . ?
F1 C19 S1 113.5(8) . . ?
F3 C19 S1 111.5(8) . . ?
F4 C20 F5 103.7(15) . . ?
F4 C20 F5 103.7(15) . 12_556 ?
F5 C20 F5 93.3(18) . 12_556 ?
F4 C20 S2 121(2) . . ?
F5 C20 S2 115.8(13) . . ?
F5 C20 S2 115.8(13) 12_556 . ?
C1 N1 C5 117.9(7) . . ?
C1 N1 Cd1 125.5(5) . . ?
C5 N1 Cd1 116.6(6) . . ?
C6 N2 N3 122.8(7) . . ?
C6 N2 Cd1 117.4(6) . . ?
N3 N2 Cd1 119.8(5) . . ?
N2 N3 C8 115.8(6) . . ?
N2 N3 C7 118.8(7) . . ?
C8 N3 C7 124.1(7) . . ?
C10 N4 C9 118.8(7) . . ?
C10 N4 Cd2 118.7(5) . . ?
C9 N4 Cd2 122.5(5) . . ?
C11 N5 C8 119.7(6) . . ?
C11 N5 Cd1 124.0(5) . . ?
C8 N5 Cd1 116.1(5) . . ?
N7 N6 C10 117.2(6) . . ?
N7 N6 C12 119.1(7) . . ?
C10 N6 C12 123.7(6) . . ?
C13 N7 N6 121.9(7) . . ?
C13 N7 Cd2 116.2(5) . . ?
N6 N7 Cd2 121.9(5) . . ?
C14 N8 C18 114.9(9) . . ?
C14 N8 Cd2 116.3(6) . . ?
C18 N8 Cd2 128.7(8) . . ?
O3 S1 O1 114.3(6) . . ?
O3 S1 O2 121.0(7) . . ?
O1 S1 O2 110.1(5) . . ?
O3 S1 C19 102.5(5) . . ?
O1 S1 C19 103.3(5) . . ?
O2 S1 C19 102.9(6) . . ?
O4 S2 O4 107.0(16) 12_556 . ?
O4 S2 O5 119.1(8) 12_556 . ?
O4 S2 O5 119.1(8) . . ?
O4 S2 C20 102.7(8) 12_556 . ?
O4 S2 C20 102.7(8) . . ?
O5 S2 C20 103.4(13) . . ?
N1 Cd1 N1 95.3(3) . 2_565 ?
N1 Cd1 N2 71.0(2) . . ?
N1 Cd1 N2 130.9(2) 2_565 . ?
N1 Cd1 N2 130.9(2) . 2_565 ?
N1 Cd1 N2 71.0(2) 2_565 2_565 ?
N2 Cd1 N2 151.7(4) . 2_565 ?
N1 Cd1 N5 137.1(2) . . ?
N1 Cd1 N5 102.4(2) 2_565 . ?
N2 Cd1 N5 67.7(2) . . ?
N2 Cd1 N5 92.0(2) 2_565 . ?
N1 Cd1 N5 102.4(2) . 2_565 ?
N1 Cd1 N5 137.1(2) 2_565 2_565 ?
N2 Cd1 N5 92.0(2) . 2_565 ?
N2 Cd1 N5 67.7(2) 2_565 2_565 ?
N5 Cd1 N5 90.7(3) . 2_565 ?
N8 Cd2 N8 123.4(4) . 3_655 ?
N8 Cd2 N7 127.3(2) . 3_655 ?
N8 Cd2 N7 71.1(2) 3_655 3_655 ?
N8 Cd2 N7 71.1(2) . . ?
N8 Cd2 N7 127.3(2) 3_655 . ?
N7 Cd2 N7 145.4(3) 3_655 . ?
N8 Cd2 N4 136.0(3) . . ?
N8 Cd2 N4 86.4(2) 3_655 . ?
N7 Cd2 N4 90.7(2) 3_655 . ?
N7 Cd2 N4 64.9(2) . . ?
N8 Cd2 N4 86.4(2) . 3_655 ?
N8 Cd2 N4 136.0(3) 3_655 3_655 ?
N7 Cd2 N4 64.9(2) 3_655 3_655 ?
N7 Cd2 N4 90.7(2) . 3_655 ?
N4 Cd2 N4 92.4(3) . 3_655 ?

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 -0.7(15) . . . . ?
C1 C2 C3 C4 0.0(15) . . . . ?
C2 C3 C4 C5 1.1(14) . . . . ?
C3 C4 C5 N1 -1.6(13) . . . . ?
C3 C4 C5 C6 -178.3(8) . . . . ?
N1 C5 C6 N2 -2.0(12) . . . . ?
C4 C5 C6 N2 174.8(8) . . . . ?
N5 C8 C9 N4 -0.5(12) . . . . ?
N3 C8 C9 N4 -178.1(8) . . . . ?
N4 C10 C11 N5 -0.8(11) . . . . ?
N6 C10 C11 N5 179.2(7) . . . . ?
N7 C13 C14 N8 1.4(12) . . . . ?
N7 C13 C14 C15 -179.2(8) . . . . ?
N8 C14 C15 C16 -2.1(16) . . . . ?
C13 C14 C15 C16 178.6(9) . . . . ?
C14 C15 C16 C17 -0.1(17) . . . . ?
C15 C16 C17 C18 1.3(18) . . . . ?
C16 C17 C18 N8 -0.5(17) . . . . ?
C2 C1 N1 C5 0.2(13) . . . . ?
C2 C1 N1 Cd1 178.6(7) . . . . ?
C4 C5 N1 C1 0.9(12) . . . . ?
C6 C5 N1 C1 177.8(7) . . . . ?
C4 C5 N1 Cd1 -177.6(6) . . . . ?
C6 C5 N1 Cd1 -0.8(10) . . . . ?
C5 C6 N2 N3 -177.6(7) . . . . ?
C5 C6 N2 Cd1 3.7(10) . . . . ?
C6 N2 N3 C8 166.9(7) . . . . ?
Cd1 N2 N3 C8 -14.4(9) . . . . ?
C6 N2 N3 C7 -0.6(12) . . . . ?
Cd1 N2 N3 C7 178.1(6) . . . . ?
N5 C8 N3 N2 8.9(10) . . . . ?
C9 C8 N3 N2 -173.6(7) . . . . ?
N5 C8 N3 C7 175.6(8) . . . . ?
C9 C8 N3 C7 -6.8(13) . . . . ?
N6 C10 N4 C9 179.3(7) . . . . ?
C11 C10 N4 C9 -0.7(10) . . . . ?
N6 C10 N4 Cd2 -0.6(8) . . . . ?
C11 C10 N4 Cd2 179.5(5) . . . . ?
C8 C9 N4 C10 1.3(12) . . . . ?
C8 C9 N4 Cd2 -178.8(6) . . . . ?
C10 C11 N5 C8 1.7(10) . . . . ?
C10 C11 N5 Cd1 177.6(5) . . . . ?
N3 C8 N5 C11 176.7(7) . . . . ?
C9 C8 N5 C11 -1.0(10) . . . . ?
N3 C8 N5 Cd1 0.5(9) . . . . ?
C9 C8 N5 Cd1 -177.2(6) . . . . ?
N4 C10 N6 N7 -0.1(10) . . . . ?
C11 C10 N6 N7 179.8(6) . . . . ?
N4 C10 N6 C12 -178.5(8) . . . . ?
C11 C10 N6 C12 1.4(12) . . . . ?
C14 C13 N7 N6 178.5(7) . . . . ?
C14 C13 N7 Cd2 -2.8(9) . . . . ?
C10 N6 N7 C13 179.4(7) . . . . ?
C12 N6 N7 C13 -2.1(11) . . . . ?
C10 N6 N7 Cd2 0.8(9) . . . . ?
C12 N6 N7 Cd2 179.3(6) . . . . ?
C15 C14 N8 C18 2.8(13) . . . . ?
C13 C14 N8 C18 -178.0(7) . . . . ?
C15 C14 N8 Cd2 -178.6(7) . . . . ?
C13 C14 N8 Cd2 0.7(10) . . . . ?
C17 C18 N8 C14 -1.5(13) . . . . ?
C17 C18 N8 Cd2 -180.0(8) . . . . ?
F2 C19 S1 O3 -48.0(11) . . . . ?
F1 C19 S1 O3 -177.5(9) . . . . ?
F3 C19 S1 O3 67.8(10) . . . . ?
F2 C19 S1 O1 71.1(10) . . . . ?
F1 C19 S1 O1 -58.4(9) . . . . ?
F3 C19 S1 O1 -173.1(8) . . . . ?
F2 C19 S1 O2 -174.3(9) . . . . ?
F1 C19 S1 O2 56.3(10) . . . . ?
F3 C19 S1 O2 -58.5(9) . . . . ?
F4 C20 S2 O4 55.5(8) . . . 12_556 ?
F5 C20 S2 O4 -70.7(18) . . . 12_556 ?
F5 C20 S2 O4 -178.3(15) 12_556 . . 12_556 ?
F4 C20 S2 O4 -55.5(8) . . . . ?
F5 C20 S2 O4 178.3(15) . . . . ?
F5 C20 S2 O4 70.7(18) 12_556 . . . ?
F4 C20 S2 O5 180.0 . . . . ?
F5 C20 S2 O5 53.8(14) . . . . ?
F5 C20 S2 O5 -53.8(14) 12_556 . . . ?

_refine_diff_density_max         1.553
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.162

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.026 0.020 -0.158 3269 1861 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
'The residual electron density was assigned to half a molecule of the triflate anion and two molecules of the dimethylsulfoxide solvent [1861/16= 116 e per asymmetric unit; half a molecule of C1F3O3S1 and two molecules of C2H6O1S1 would give 120 e].'




####################################################################### 
# 
# 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_Eucplx
_database_code_depnum_ccdc_archive 'CCDC 2171969'
loop_
_audit_author_name
_audit_author_address
'Corinne Bailly'
;University of Strasbourg
France
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C60 H56 Eu2 F18 N24 O18 S6, 2(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C72 H74 Eu2 F30 N30 O18 P2 S6'
_chemical_formula_weight         2775.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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                   12.5676(7)
_cell_length_b                   14.0097(6)
_cell_length_c                   15.1758(9)
_cell_angle_alpha                100.556(2)
_cell_angle_beta                 96.448(2)
_cell_angle_gamma                91.114(2)
_cell_volume                     2607.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9320
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.84

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_F_000             1382
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.473
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            204125
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         32.012
_diffrn_reflns_theta_full        25.242
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18098
_reflns_number_gt                16377
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0387P)²+9.0241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18098
_refine_ls_number_parameters     767
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.107
_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
C1 C 0.8874(3) 0.9301(4) 0.7449(2) 0.0428(9) Uani 1 1 d . . . . .
H1 H 0.8432 0.8785 0.7554 0.051 Uiso 1 1 calc R U . . .
C2 C 0.9688(4) 0.9726(4) 0.8100(3) 0.0478(11) Uani 1 1 d . . . . .
H2 H 0.9814 0.9506 0.8657 0.057 Uiso 1 1 calc R U . . .
C3 C 1.0315(3) 1.0477(3) 0.7928(3) 0.0457(10) Uani 1 1 d . . . . .
H3 H 1.0885 1.0767 0.8366 0.055 Uiso 1 1 calc R U . . .
C4 C 1.0119(3) 1.0805(3) 0.7127(3) 0.0391(8) Uani 1 1 d . . . . .
H4 H 1.0542 1.1331 0.7018 0.047 Uiso 1 1 calc R U . . .
C5 C 0.9298(3) 1.0365(2) 0.6475(2) 0.0293(6) Uani 1 1 d . . . . .
C6 C 0.9060(3) 1.0673(2) 0.5616(2) 0.0276(6) Uani 1 1 d . . . . .
H6 H 0.9408 1.1232 0.5491 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8567(3) 1.1324(2) 0.4035(2) 0.0280(6) Uani 1 1 d . . . . .
H7A H 0.8382 1.1880 0.4477 0.042 Uiso 1 1 calc R U . . .
H7B H 0.8278 1.1404 0.3427 0.042 Uiso 1 1 calc R U . . .
H7C H 0.9348 1.1288 0.4071 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7388(2) 0.98182(19) 0.36047(19) 0.0197(5) Uani 1 1 d . . . . .
C9 C 0.7021(2) 0.8922(2) 0.37650(18) 0.0188(5) Uani 1 1 d . . . . .
H9 H 0.7255 0.8727 0.4320 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6007(2) 0.86477(19) 0.23763(18) 0.0188(5) Uani 1 1 d . . . . .
C11 C 0.6413(3) 0.9528(2) 0.2217(2) 0.0250(6) Uani 1 1 d . . . . .
H11 H 0.6192 0.9721 0.1659 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4681(3) 0.8402(3) 0.0998(2) 0.0373(9) Uani 1 1 d . . . . .
H12A H 0.5015 0.8214 0.0442 0.056 Uiso 1 1 calc R U . . .
H12B H 0.4660 0.9112 0.1147 0.056 Uiso 1 1 calc R U . . .
H12C H 0.3949 0.8119 0.0910 0.056 Uiso 1 1 calc R U . . .
C13 C 0.4647(2) 0.6489(2) 0.11984(19) 0.0221(5) Uani 1 1 d . . . . .
H13 H 0.4373 0.6675 0.0648 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4456(2) 0.5499(2) 0.13380(19) 0.0216(5) Uani 1 1 d . . . . .
C15 C 0.3852(3) 0.4836(2) 0.0656(2) 0.0325(7) Uani 1 1 d . . . . .
H15 H 0.3618 0.5011 0.0092 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3599(3) 0.3923(3) 0.0813(2) 0.0378(8) Uani 1 1 d . . . . .
H16 H 0.3188 0.3462 0.0359 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3953(3) 0.3690(2) 0.1643(2) 0.0309(7) Uani 1 1 d . . . . .
H17 H 0.3784 0.3070 0.1772 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4561(2) 0.4382(2) 0.2279(2) 0.0230(5) Uani 1 1 d . . . . .
H18 H 0.4806 0.4218 0.2846 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7587(3) 0.6734(2) 0.1644(2) 0.0239(5) Uani 1 1 d . . . . .
H19 H 0.7262 0.7341 0.1650 0.029 Uiso 1 1 calc R U . . .
C20 C 0.8378(3) 0.6500(3) 0.1084(2) 0.0284(6) Uani 1 1 d . . . . .
H20 H 0.8599 0.6943 0.0729 0.034 Uiso 1 1 calc R U . . .
C21 C 0.8839(3) 0.5610(3) 0.1051(2) 0.0325(7) Uani 1 1 d . . . . .
H21 H 0.9372 0.5422 0.0664 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8507(3) 0.4998(2) 0.1596(2) 0.0296(6) Uani 1 1 d . . . . .
H22 H 0.8807 0.4379 0.1586 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7730(2) 0.5299(2) 0.21584(19) 0.0204(5) Uani 1 1 d . . . . .
C24 C 0.7464(2) 0.4688(2) 0.27909(19) 0.0195(5) Uani 1 1 d . . . . .
H24 H 0.7782 0.4077 0.2785 0.023 Uiso 1 1 calc R U . . .
C25 C 0.7312(3) 0.3654(3) 0.4140(3) 0.0367(8) Uani 1 1 d . . . . .
H25A H 0.7121 0.3100 0.3646 0.055 Uiso 1 1 calc R U . . .
H25B H 0.7205 0.3465 0.4715 0.055 Uiso 1 1 calc R U . . .
H25C H 0.8065 0.3855 0.4149 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5827(2) 0.47385(18) 0.45235(17) 0.0150(4) Uani 1 1 d . . . . .
C27 C 0.4430(2) 0.57445(19) 0.47967(18) 0.0174(4) Uani 1 1 d . . . . .
H27 H 0.4012 0.6269 0.4663 0.021 Uiso 1 1 calc R U . . .
C28 C 0.9645(6) 0.6372(5) 0.4121(6) 0.0382(13) Uani 0.55 1 d . . P A 1
C28B C 0.9474(7) 0.6133(7) 0.4518(8) 0.0382(13) Uani 0.45 1 d . . P B 2
C29 C 0.5240(8) 0.8993(7) 0.5981(6) 0.0451(15) Uani 0.55 1 d . . P C 1
C29B C 0.5070(10) 0.8615(8) 0.6213(7) 0.0451(15) Uani 0.45 1 d . . P C 2
C30 C 0.2147(4) 0.6847(5) 0.2550(4) 0.0693(18) Uani 1 1 d D . . . .
C31 C 0.3538(5) 0.7313(3) 0.8749(3) 0.0517(12) Uani 1 1 d . . . . .
C32 C 0.3756(8) 0.8043(4) 0.8211(4) 0.095(3) Uani 1 1 d . . . . .
H32A H 0.4261 0.8546 0.8570 0.143 Uiso 1 1 calc R U . . .
H32B H 0.3086 0.8339 0.8029 0.143 Uiso 1 1 calc R U . . .
H32C H 0.4068 0.7733 0.7671 0.143 Uiso 1 1 calc R U . . .
C33 C 0.0580(5) 0.7311(4) 0.9842(4) 0.0640(16) Uani 1 1 d . . . . .
C34 C 0.1188(7) 0.8208(5) 1.0108(8) 0.114(4) Uani 1 1 d . . . . .
H34A H 0.1559 0.8336 0.9605 0.171 Uiso 1 1 calc R U . . .
H34B H 0.1716 0.8169 1.0626 0.171 Uiso 1 1 calc R U . . .
H34C H 0.0707 0.8736 1.0277 0.171 Uiso 1 1 calc R U . . .
C35 C -0.0092(5) 0.6902(4) 0.7355(4) 0.0556(12) Uani 1 1 d . . . . .
C36 C -0.1209(6) 0.6542(6) 0.7361(5) 0.085(2) Uani 1 1 d . . . . .
H36A H -0.1262 0.5836 0.7154 0.128 Uiso 1 1 calc R U . . .
H36B H -0.1696 0.6852 0.6958 0.128 Uiso 1 1 calc R U . . .
H36C H -0.1408 0.6699 0.7976 0.128 Uiso 1 1 calc R U . . .
N1 N 0.8715(2) 0.9627(2) 0.6668(2) 0.0326(6) Uani 1 1 d . . . . .
N2 N 0.8353(2) 1.01559(18) 0.50278(18) 0.0237(5) Uani 1 1 d . . . . .
N3 N 0.8109(2) 1.04328(17) 0.42304(18) 0.0229(5) Uani 1 1 d . . . . .
N4 N 0.63437(19) 0.83389(17) 0.31445(16) 0.0183(4) Uani 1 1 d . . . . .
N5 N 0.7097(2) 1.01016(18) 0.28226(18) 0.0253(5) Uani 1 1 d . . . . .
N6 N 0.5301(2) 0.80480(18) 0.17321(16) 0.0222(5) Uani 1 1 d . . . . .
N7 N 0.51950(19) 0.71094(17) 0.18325(15) 0.0182(4) Uani 1 1 d . . . . .
N8 N 0.4824(2) 0.52717(17) 0.21416(16) 0.0195(4) Uani 1 1 d . . . . .
N9 N 0.72523(19) 0.61527(18) 0.21788(16) 0.0193(4) Uani 1 1 d . . . . .
N10 N 0.67964(18) 0.49782(16) 0.33562(15) 0.0162(4) Uani 1 1 d . . . . .
N11 N 0.66403(19) 0.44514(17) 0.40058(16) 0.0182(4) Uani 1 1 d . . . . .
N12 N 0.52484(18) 0.54855(16) 0.43311(15) 0.0161(4) Uani 1 1 d . . . . .
N13 N 0.3417(4) 0.6751(3) 0.9164(3) 0.0558(11) Uani 1 1 d . . . . .
N14 N 0.0088(5) 0.6605(4) 0.9611(4) 0.0745(16) Uani 1 1 d . . . . .
N15 N 0.0787(4) 0.7170(3) 0.7376(4) 0.0627(13) Uani 1 1 d . . . . .
O1 O 0.76548(18) 0.68486(17) 0.41271(18) 0.0309(5) Uani 1 1 d . . . . .
O2 O 0.8970(8) 0.7788(7) 0.5264(6) 0.0419(7) Uani 0.55 1 d . . P A 1
O3 O 0.8429(4) 0.6155(4) 0.5318(4) 0.0419(7) Uani 0.55 1 d . . P A 1
O2B O 0.9017(10) 0.7896(9) 0.5081(7) 0.0419(7) Uani 0.45 1 d . . P B 2
O3B O 0.9101(5) 0.7487(5) 0.3605(5) 0.0419(7) Uani 0.45 1 d . . P B 2
O4 O 0.57413(18) 0.75901(16) 0.48076(14) 0.0237(4) Uani 1 1 d . . . . .
O5 O 0.5389(6) 0.7244(4) 0.6278(4) 0.0449(12) Uani 0.55 1 d . . P C 1
O5B O 0.6034(7) 0.7021(5) 0.6206(4) 0.0449(12) Uani 0.45 1 d . . P C 2
O6 O 0.7030(3) 0.8264(3) 0.6082(2) 0.0724(13) Uani 1 1 d . . . . .
O7 O 0.40655(17) 0.69865(17) 0.33126(14) 0.0243(4) Uani 1 1 d . . . . .
O8 O 0.3212(4) 0.8434(3) 0.2988(3) 0.0758(13) Uani 1 1 d . . . . .
O9 O 0.2693(2) 0.7656(3) 0.4191(2) 0.0468(7) Uani 1 1 d . . . . .
P1 P 0.73455(11) 0.91643(9) -0.03281(9) 0.0297(2) Uani 0.7 1 d . . P D 1
P1B P 0.7793(3) 0.8805(2) -0.0264(2) 0.0297(2) Uani 0.3 1 d D . P E 2
F1 F 0.9375(14) 0.546(2) 0.374(3) 0.0448(19) Uani 0.55 1 d . . P A 1
F2 F 0.9712(4) 0.6825(4) 0.3414(4) 0.0565(9) Uani 0.55 1 d . . P A 1
F3 F 1.0595(5) 0.6501(5) 0.4571(5) 0.0565(9) Uani 0.55 1 d . . P A 1
F1B F 0.9581(19) 0.544(3) 0.381(3) 0.0448(19) Uani 0.45 1 d . . P B 2
F2B F 0.9102(5) 0.5700(5) 0.5119(5) 0.0565(9) Uani 0.45 1 d . . P B 2
F3B F 1.0473(7) 0.6359(7) 0.4859(6) 0.0565(9) Uani 0.45 1 d . . P B 2
F4 F 0.5332(6) 0.9381(5) 0.6852(4) 0.0609(14) Uani 0.55 1 d . . P C 1
F5 F 0.4237(5) 0.8864(6) 0.5662(5) 0.0795(18) Uani 0.55 1 d . . P C 1
F6 F 0.5738(7) 0.9639(4) 0.5573(5) 0.0781(18) Uani 0.55 1 d . . P C 1
F4B F 0.5317(7) 0.8903(6) 0.7103(5) 0.0609(14) Uani 0.45 1 d . . P C 2
F5B F 0.4114(6) 0.8137(7) 0.6077(6) 0.0795(18) Uani 0.45 1 d . . P C 2
F6B F 0.4955(10) 0.9393(6) 0.5830(6) 0.0781(18) Uani 0.45 1 d . . P C 2
F7 F 0.2343(6) 0.6468(6) 0.1762(7) 0.0710(13) Uani 0.5 1 d . . P F 1
F8 F 0.2074(5) 0.5942(7) 0.2988(5) 0.0710(13) Uani 0.5 1 d . . P F 1
F9 F 0.1133(6) 0.7048(6) 0.2557(7) 0.0710(13) Uani 0.5 1 d . . P F 1
F7B F 0.2521(6) 0.6894(6) 0.1683(7) 0.0710(13) Uani 0.5 1 d . . P F 2
F8B F 0.1955(6) 0.5997(7) 0.2576(5) 0.0710(13) Uani 0.5 1 d D . P F 2
F9B F 0.1274(6) 0.7428(6) 0.2466(7) 0.0710(13) Uani 0.5 1 d . . P F 2
F10 F 0.8550(4) 0.9428(6) -0.0002(7) 0.0663(14) Uani 0.7 1 d . . P D 1
F11 F 0.7330(7) 0.8490(5) 0.0384(5) 0.0470(9) Uani 0.7 1 d . . P D 1
F12 F 0.6010(4) 0.8942(8) -0.0740(6) 0.115(3) Uani 0.7 1 d . . P D 1
F13 F 0.7282(6) 0.9937(5) -0.1121(5) 0.0639(13) Uani 0.7 1 d . . P D 1
F14 F 0.7699(7) 0.8259(5) -0.1003(5) 0.0820(12) Uani 0.7 1 d . . P D 1
F15 F 0.6791(5) 1.0120(4) 0.0253(4) 0.0820(12) Uani 0.7 1 d . . P D 1
F10B F 0.8873(9) 0.9407(16) -0.0020(17) 0.0663(14) Uani 0.3 1 d D . P E 2
F11B F 0.7374(19) 0.8352(15) 0.0537(13) 0.0470(9) Uani 0.3 1 d D . P E 2
F12B F 0.6476(7) 0.879(2) -0.0640(14) 0.115(3) Uani 0.3 1 d D . P E 2
F13B F 0.7441(17) 0.9666(13) -0.0989(12) 0.0639(13) Uani 0.3 1 d D . P E 2
F14B F 0.7872(19) 0.8149(12) -0.1179(9) 0.0820(12) Uani 0.3 1 d D . P E 2
F15B F 0.7402(13) 0.9882(7) 0.0397(9) 0.0820(12) Uani 0.3 1 d D . P E 2
S1 S 0.85780(11) 0.68639(10) 0.47562(11) 0.0265(2) Uani 0.55 1 d . . P A 1
S1B S 0.87381(14) 0.72039(13) 0.43672(13) 0.0265(2) Uani 0.45 1 d . . P B 2
S2 S 0.60014(7) 0.78504(6) 0.57813(5) 0.02747(15) Uani 1 1 d . . . . .
S3 S 0.31225(6) 0.75772(6) 0.33539(6) 0.02661(15) Uani 1 1 d . . . . .
Eu1 Eu 0.58934(2) 0.66062(2) 0.33300(2) 0.01386(4) Uani 1 1 d . . . . .
H1N H 0.820(4) 0.937(3) 0.628(3) 0.036(12) Uiso 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
C1 N1 1.343(5) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.349(5) . ?
C5 C6 1.448(5) . ?
C6 N2 1.293(4) . ?
C6 H6 0.9500 . ?
C7 N3 1.457(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N5 1.335(4) . ?
C8 N3 1.393(4) . ?
C8 C9 1.401(4) . ?
C9 N4 1.338(3) . ?
C9 H9 0.9500 . ?
C10 N4 1.344(3) . ?
C10 N6 1.387(4) . ?
C10 C11 1.397(4) . ?
C11 N5 1.324(4) . ?
C11 H11 0.9500 . ?
C12 N6 1.455(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N7 1.295(4) . ?
C13 C14 1.459(4) . ?
C13 H13 0.9500 . ?
C14 N8 1.351(4) . ?
C14 C15 1.398(4) . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 N8 1.342(4) . ?
C18 H18 0.9500 . ?
C19 N9 1.344(3) . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 N9 1.346(4) . ?
C23 C24 1.460(4) . ?
C24 N10 1.285(3) . ?
C24 H24 0.9500 . ?
C25 N11 1.443(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N12 1.343(3) . ?
C26 N11 1.380(3) . ?
C26 C27 1.396(3) 2_666 ?
C27 N12 1.332(3) . ?
C27 C26 1.396(3) 2_666 ?
C27 H27 0.9500 . ?
C28 F3 1.298(10) . ?
C28 F1 1.32(3) . ?
C28 F2 1.352(10) . ?
C28 S1 1.813(8) . ?
C28B F2B 1.305(13) . ?
C28B F3B 1.313(12) . ?
C28B F1B 1.34(4) . ?
C28B S1B 1.814(9) . ?
C29 F5 1.296(12) . ?
C29 F4 1.325(10) . ?
C29 F6 1.365(13) . ?
C29 S2 1.875(10) . ?
C29B F6B 1.329(13) . ?
C29B F4B 1.336(12) . ?
C29B F5B 1.340(15) . ?
C29B S2 1.707(11) . ?
C30 F8B 1.219(11) . ?
C30 F7 1.269(11) . ?
C30 F9 1.311(9) . ?
C30 F9B 1.387(10) . ?
C30 F7B 1.458(12) . ?
C30 F8 1.542(13) . ?
C30 S3 1.787(5) . ?
C31 N13 1.112(6) . ?
C31 C32 1.461(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N14 1.133(8) . ?
C33 C34 1.427(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N15 1.155(7) . ?
C35 C36 1.485(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 H1N 0.85(5) . ?
N2 N3 1.342(4) . ?
N4 Eu1 2.554(2) . ?
N6 N7 1.357(3) . ?
N7 Eu1 2.568(2) . ?
N8 Eu1 2.584(2) . ?
N9 Eu1 2.584(2) . ?
N10 N11 1.364(3) . ?
N10 Eu1 2.572(2) . ?
N12 Eu1 2.556(2) . ?
O1 S1 1.414(3) . ?
O1 S1B 1.425(3) . ?
O1 Eu1 2.387(2) . ?
O2 S1 1.427(10) . ?
O3 S1 1.444(6) . ?
O2B S1B 1.324(13) . ?
O3B S1B 1.408(7) . ?
O4 S2 1.454(2) . ?
O4 Eu1 2.437(2) . ?
O5 S2 1.490(5) . ?
O5B S2 1.427(7) . ?
O6 S2 1.399(3) . ?
O7 S3 1.459(2) . ?
O7 Eu1 2.367(2) . ?
O8 S3 1.420(3) . ?
O9 S3 1.423(3) . ?
P1 F10 1.555(5) . ?
P1 F11 1.562(3) . ?
P1 F14 1.582(5) . ?
P1 F15 1.673(5) . ?
P1 F12 1.725(6) . ?
P1 F13 1.756(4) . ?
P1B F14B 1.533(8) . ?
P1B F10B 1.556(9) . ?
P1B F11B 1.602(8) . ?
P1B F12B 1.687(8) . ?
P1B F15B 1.763(8) . ?
P1B F13B 1.805(7) . ?

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 C1 C2 119.1(4) . . ?
N1 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 117.6(4) . . ?
N1 C5 C6 119.9(3) . . ?
C4 C5 C6 122.5(4) . . ?
N2 C6 C5 117.3(3) . . ?
N2 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 N3 116.8(2) . . ?
N5 C8 C9 121.1(3) . . ?
N3 C8 C9 122.0(3) . . ?
N4 C9 C8 120.7(2) . . ?
N4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N4 C10 N6 118.4(2) . . ?
N4 C10 C11 120.1(3) . . ?
N6 C10 C11 121.4(3) . . ?
N5 C11 C10 121.9(3) . . ?
N5 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 C14 119.3(3) . . ?
N7 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N8 C14 C15 122.2(3) . . ?
N8 C14 C13 118.6(2) . . ?
C15 C14 C13 119.1(3) . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
N8 C18 C17 123.8(3) . . ?
N8 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
N9 C19 C20 123.9(3) . . ?
N9 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N9 C23 C22 123.0(3) . . ?
N9 C23 C24 118.4(2) . . ?
C22 C23 C24 118.5(3) . . ?
N10 C24 C23 119.7(3) . . ?
N10 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N11 C25 H25A 109.5 . . ?
N11 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N11 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N12 C26 N11 117.8(2) . . ?
N12 C26 C27 120.0(2) . 2_666 ?
N11 C26 C27 122.2(2) . 2_666 ?
N12 C27 C26 121.4(2) . 2_666 ?
N12 C27 H27 119.3 . . ?
C26 C27 H27 119.3 2_666 . ?
F3 C28 F1 114.6(9) . . ?
F3 C28 F2 104.5(7) . . ?
F1 C28 F2 104.2(19) . . ?
F3 C28 S1 114.4(6) . . ?
F1 C28 S1 108.4(14) . . ?
F2 C28 S1 110.1(5) . . ?
F2B C28B F3B 103.1(9) . . ?
F2B C28B F1B 106(2) . . ?
F3B C28B F1B 102.3(12) . . ?
F2B C28B S1B 111.7(7) . . ?
F3B C28B S1B 111.6(7) . . ?
F1B C28B S1B 120.1(18) . . ?
F5 C29 F4 109.9(8) . . ?
F5 C29 F6 110.6(10) . . ?
F4 C29 F6 106.2(8) . . ?
F5 C29 S2 113.0(7) . . ?
F4 C29 S2 111.0(7) . . ?
F6 C29 S2 105.9(6) . . ?
F6B C29B F4B 109.1(9) . . ?
F6B C29B F5B 107.2(11) . . ?
F4B C29B F5B 107.5(10) . . ?
F6B C29B S2 113.3(9) . . ?
F4B C29B S2 110.5(9) . . ?
F5B C29B S2 109.0(7) . . ?
F7 C30 F9 111.1(7) . . ?
F8B C30 F9B 116.9(6) . . ?
F8B C30 F7B 108.2(6) . . ?
F9B C30 F7B 97.3(7) . . ?
F7 C30 F8 101.2(7) . . ?
F9 C30 F8 95.7(7) . . ?
F8B C30 S3 121.8(6) . . ?
F7 C30 S3 122.5(5) . . ?
F9 C30 S3 119.0(5) . . ?
F9B C30 S3 105.4(5) . . ?
F7B C30 S3 103.8(5) . . ?
F8 C30 S3 100.2(4) . . ?
N13 C31 C32 177.1(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 C34 178.3(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N15 C35 C36 177.7(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 N1 C5 123.9(3) . . ?
C1 N1 H1N 118(3) . . ?
C5 N1 H1N 118(3) . . ?
C6 N2 N3 118.4(3) . . ?
N2 N3 C8 115.9(2) . . ?
N2 N3 C7 121.9(3) . . ?
C8 N3 C7 122.2(3) . . ?
C9 N4 C10 118.2(2) . . ?
C9 N4 Eu1 120.65(17) . . ?
C10 N4 Eu1 120.74(17) . . ?
C11 N5 C8 117.9(3) . . ?
N7 N6 C10 116.4(2) . . ?
N7 N6 C12 121.2(2) . . ?
C10 N6 C12 122.4(2) . . ?
C13 N7 N6 119.3(2) . . ?
C13 N7 Eu1 120.02(18) . . ?
N6 N7 Eu1 120.39(17) . . ?
C18 N8 C14 117.4(2) . . ?
C18 N8 Eu1 124.77(19) . . ?
C14 N8 Eu1 117.77(18) . . ?
C19 N9 C23 116.7(2) . . ?
C19 N9 Eu1 125.2(2) . . ?
C23 N9 Eu1 117.85(17) . . ?
C24 N10 N11 119.1(2) . . ?
C24 N10 Eu1 119.79(18) . . ?
N11 N10 Eu1 120.88(16) . . ?
N10 N11 C26 116.1(2) . . ?
N10 N11 C25 120.8(2) . . ?
C26 N11 C25 123.0(2) . . ?
C27 N12 C26 118.6(2) . . ?
C27 N12 Eu1 119.08(17) . . ?
C26 N12 Eu1 121.24(16) . . ?
S1 O1 Eu1 165.09(19) . . ?
S1B O1 Eu1 159.46(19) . . ?
S2 O4 Eu1 153.60(15) . . ?
S3 O7 Eu1 158.89(15) . . ?
F10 P1 F11 89.7(5) . . ?
F10 P1 F14 88.5(5) . . ?
F11 P1 F14 87.5(4) . . ?
F10 P1 F15 100.0(4) . . ?
F11 P1 F15 97.4(4) . . ?
F14 P1 F15 170.2(4) . . ?
F10 P1 F12 175.5(5) . . ?
F11 P1 F12 94.8(4) . . ?
F14 P1 F12 92.4(5) . . ?
F15 P1 F12 78.8(4) . . ?
F10 P1 F13 93.2(5) . . ?
F11 P1 F13 176.6(4) . . ?
F14 P1 F13 94.4(4) . . ?
F15 P1 F13 80.3(3) . . ?
F12 P1 F13 82.3(4) . . ?
F14B P1B F10B 105.7(12) . . ?
F14B P1B F11B 119.7(11) . . ?
F10B P1B F11B 115.7(14) . . ?
F14B P1B F12B 84.2(13) . . ?
F10B P1B F12B 147.0(13) . . ?
F11B P1B F12B 83.7(11) . . ?
F14B P1B F15B 151.5(10) . . ?
F10B P1B F15B 78.3(8) . . ?
F11B P1B F15B 81.1(9) . . ?
F12B P1B F15B 78.9(11) . . ?
F14B P1B F13B 81.0(11) . . ?
F10B P1B F13B 84.6(13) . . ?
F11B P1B F13B 141.5(9) . . ?
F12B P1B F13B 65.5(10) . . ?
F15B P1B F13B 71.1(8) . . ?
O1 S1 O2 117.2(4) . . ?
O1 S1 O3 109.3(3) . . ?
O2 S1 O3 112.8(4) . . ?
O1 S1 C28 106.8(3) . . ?
O2 S1 C28 106.6(5) . . ?
O3 S1 C28 102.9(4) . . ?
O2B S1B O3B 108.9(5) . . ?
O2B S1B O1 121.4(6) . . ?
O3B S1B O1 108.0(3) . . ?
O2B S1B C28B 108.3(6) . . ?
O3B S1B C28B 105.0(5) . . ?
O1 S1B C28B 104.2(3) . . ?
O6 S2 O5B 100.5(4) . . ?
O6 S2 O4 115.57(19) . . ?
O5B S2 O4 112.4(3) . . ?
O6 S2 O5 124.9(3) . . ?
O4 S2 O5 112.9(2) . . ?
O6 S2 C29B 109.6(4) . . ?
O5B S2 C29B 109.2(5) . . ?
O4 S2 C29B 109.2(4) . . ?
O6 S2 C29 97.9(4) . . ?
O4 S2 C29 98.7(3) . . ?
O5 S2 C29 99.3(4) . . ?
O8 S3 O9 117.7(2) . . ?
O8 S3 O7 114.1(2) . . ?
O9 S3 O7 112.71(15) . . ?
O8 S3 C30 102.6(3) . . ?
O9 S3 C30 104.7(3) . . ?
O7 S3 C30 102.6(2) . . ?
O7 Eu1 O1 147.08(8) . . ?
O7 Eu1 O4 74.48(8) . . ?
O1 Eu1 O4 72.77(8) . . ?
O7 Eu1 N4 89.32(8) . . ?
O1 Eu1 N4 79.60(8) . . ?
O4 Eu1 N4 75.81(7) . . ?
O7 Eu1 N12 78.97(7) . . ?
O1 Eu1 N12 94.05(8) . . ?
O4 Eu1 N12 72.13(7) . . ?
N4 Eu1 N12 147.75(7) . . ?
O7 Eu1 N7 69.49(7) . . ?
O1 Eu1 N7 128.40(9) . . ?
O4 Eu1 N7 123.72(8) . . ?
N4 Eu1 N7 62.28(7) . . ?
N12 Eu1 N7 136.62(7) . . ?
O7 Eu1 N10 130.32(8) . . ?
O1 Eu1 N10 68.85(8) . . ?
O4 Eu1 N10 115.20(7) . . ?
N4 Eu1 N10 140.04(7) . . ?
N12 Eu1 N10 61.11(7) . . ?
N7 Eu1 N10 121.08(7) . . ?
O7 Eu1 N8 73.21(8) . . ?
O1 Eu1 N8 137.46(8) . . ?
O4 Eu1 N8 139.84(8) . . ?
N4 Eu1 N8 126.54(7) . . ?
N12 Eu1 N8 78.82(7) . . ?
N7 Eu1 N8 64.27(7) . . ?
N10 Eu1 N8 71.17(7) . . ?
O7 Eu1 N9 137.93(8) . . ?
O1 Eu1 N9 71.87(9) . . ?
O4 Eu1 N9 141.57(8) . . ?
N4 Eu1 N9 83.46(8) . . ?
N12 Eu1 N9 124.87(7) . . ?
N7 Eu1 N9 70.51(8) . . ?
N10 Eu1 N9 64.16(7) . . ?
N8 Eu1 N9 78.22(8) . . ?

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 0.1(7) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C3 C4 C5 N1 0.6(5) . . . . ?
C3 C4 C5 C6 -179.5(3) . . . . ?
N1 C5 C6 N2 -6.7(5) . . . . ?
C4 C5 C6 N2 173.5(3) . . . . ?
N5 C8 C9 N4 -1.8(4) . . . . ?
N3 C8 C9 N4 -178.8(3) . . . . ?
N4 C10 C11 N5 -2.9(5) . . . . ?
N6 C10 C11 N5 -179.2(3) . . . . ?
N7 C13 C14 N8 2.4(4) . . . . ?
N7 C13 C14 C15 179.1(3) . . . . ?
N8 C14 C15 C16 1.6(6) . . . . ?
C13 C14 C15 C16 -175.0(4) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 N8 0.4(6) . . . . ?
N9 C19 C20 C21 1.6(5) . . . . ?
C19 C20 C21 C22 -1.5(6) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C21 C22 C23 N9 2.3(5) . . . . ?
C21 C22 C23 C24 -174.2(3) . . . . ?
N9 C23 C24 N10 -0.9(4) . . . . ?
C22 C23 C24 N10 175.7(3) . . . . ?
C2 C1 N1 C5 -1.0(6) . . . . ?
C4 C5 N1 C1 0.6(5) . . . . ?
C6 C5 N1 C1 -179.3(3) . . . . ?
C5 C6 N2 N3 179.3(3) . . . . ?
C6 N2 N3 C8 176.5(3) . . . . ?
C6 N2 N3 C7 -3.8(4) . . . . ?
N5 C8 N3 N2 177.1(3) . . . . ?
C9 C8 N3 N2 -5.8(4) . . . . ?
N5 C8 N3 C7 -2.6(4) . . . . ?
C9 C8 N3 C7 174.4(3) . . . . ?
C8 C9 N4 C10 -1.7(4) . . . . ?
C8 C9 N4 Eu1 170.8(2) . . . . ?
N6 C10 N4 C9 -179.7(3) . . . . ?
C11 C10 N4 C9 3.9(4) . . . . ?
N6 C10 N4 Eu1 7.8(4) . . . . ?
C11 C10 N4 Eu1 -168.5(2) . . . . ?
C10 C11 N5 C8 -0.5(5) . . . . ?
N3 C8 N5 C11 180.0(3) . . . . ?
C9 C8 N5 C11 2.9(5) . . . . ?
N4 C10 N6 N7 -14.6(4) . . . . ?
C11 C10 N6 N7 161.7(3) . . . . ?
N4 C10 N6 C12 163.8(3) . . . . ?
C11 C10 N6 C12 -20.0(5) . . . . ?
C14 C13 N7 N6 -174.8(3) . . . . ?
C14 C13 N7 Eu1 -1.4(4) . . . . ?
C10 N6 N7 C13 -172.0(3) . . . . ?
C12 N6 N7 C13 9.6(4) . . . . ?
C10 N6 N7 Eu1 14.6(3) . . . . ?
C12 N6 N7 Eu1 -163.8(3) . . . . ?
C17 C18 N8 C14 1.0(5) . . . . ?
C17 C18 N8 Eu1 177.5(3) . . . . ?
C15 C14 N8 C18 -2.0(5) . . . . ?
C13 C14 N8 C18 174.6(3) . . . . ?
C15 C14 N8 Eu1 -178.8(3) . . . . ?
C13 C14 N8 Eu1 -2.2(4) . . . . ?
C20 C19 N9 C23 0.3(5) . . . . ?
C20 C19 N9 Eu1 174.8(2) . . . . ?
C22 C23 N9 C19 -2.2(4) . . . . ?
C24 C23 N9 C19 174.3(3) . . . . ?
C22 C23 N9 Eu1 -177.1(3) . . . . ?
C24 C23 N9 Eu1 -0.7(3) . . . . ?
C23 C24 N10 N11 -173.1(2) . . . . ?
C23 C24 N10 Eu1 2.0(4) . . . . ?
C24 N10 N11 C26 -172.8(2) . . . . ?
Eu1 N10 N11 C26 12.2(3) . . . . ?
C24 N10 N11 C25 8.3(4) . . . . ?
Eu1 N10 N11 C25 -166.8(3) . . . . ?
N12 C26 N11 N10 1.7(4) . . . . ?
C27 C26 N11 N10 179.1(2) 2_666 . . . ?
N12 C26 N11 C25 -179.4(3) . . . . ?
C27 C26 N11 C25 -2.0(4) 2_666 . . . ?
C26 C27 N12 C26 0.4(4) 2_666 . . . ?
C26 C27 N12 Eu1 -167.86(19) 2_666 . . . ?
N11 C26 N12 C27 177.0(2) . . . . ?
C27 C26 N12 C27 -0.4(4) 2_666 . . . ?
N11 C26 N12 Eu1 -15.0(3) . . . . ?
C27 C26 N12 Eu1 167.60(19) 2_666 . . . ?
Eu1 O1 S1 O2 -113.0(7) . . . . ?
Eu1 O1 S1 O3 16.9(7) . . . . ?
Eu1 O1 S1 C28 127.6(7) . . . . ?
F3 C28 S1 O1 167.8(6) . . . . ?
F1 C28 S1 O1 -63.0(16) . . . . ?
F2 C28 S1 O1 50.5(5) . . . . ?
F3 C28 S1 O2 41.7(7) . . . . ?
F1 C28 S1 O2 171.0(16) . . . . ?
F2 C28 S1 O2 -75.6(6) . . . . ?
F3 C28 S1 O3 -77.1(7) . . . . ?
F1 C28 S1 O3 52.1(16) . . . . ?
F2 C28 S1 O3 165.6(5) . . . . ?
Eu1 O1 S1B O2B 104.2(7) . . . . ?
Eu1 O1 S1B O3B -22.4(6) . . . . ?
Eu1 O1 S1B C28B -133.6(6) . . . . ?
F2B C28B S1B O2B 73.6(8) . . . . ?
F3B C28B S1B O2B -41.2(10) . . . . ?
F1B C28B S1B O2B -161(2) . . . . ?
F2B C28B S1B O3B -170.2(6) . . . . ?
F3B C28B S1B O3B 75.0(9) . . . . ?
F1B C28B S1B O3B -45(2) . . . . ?
F2B C28B S1B O1 -56.8(7) . . . . ?
F3B C28B S1B O1 -171.6(7) . . . . ?
F1B C28B S1B O1 69(2) . . . . ?
Eu1 O4 S2 O6 71.1(4) . . . . ?
Eu1 O4 S2 O5B -43.5(5) . . . . ?
Eu1 O4 S2 O5 -81.8(4) . . . . ?
Eu1 O4 S2 C29B -164.8(5) . . . . ?
Eu1 O4 S2 C29 174.2(4) . . . . ?
F6B C29B S2 O6 73.3(10) . . . . ?
F4B C29B S2 O6 -49.5(9) . . . . ?
F5B C29B S2 O6 -167.5(7) . . . . ?
F6B C29B S2 O5B -177.5(9) . . . . ?
F4B C29B S2 O5B 59.7(9) . . . . ?
F5B C29B S2 O5B -58.3(9) . . . . ?
F6B C29B S2 O4 -54.3(10) . . . . ?
F4B C29B S2 O4 -177.1(7) . . . . ?
F5B C29B S2 O4 65.0(9) . . . . ?
F5 C29 S2 O6 172.4(7) . . . . ?
F4 C29 S2 O6 -63.7(8) . . . . ?
F6 C29 S2 O6 51.2(6) . . . . ?
F5 C29 S2 O4 54.9(8) . . . . ?
F4 C29 S2 O4 178.8(7) . . . . ?
F6 C29 S2 O4 -66.3(6) . . . . ?
F5 C29 S2 O5 -60.2(8) . . . . ?
F4 C29 S2 O5 63.8(8) . . . . ?
F6 C29 S2 O5 178.6(6) . . . . ?
Eu1 O7 S3 O8 33.9(5) . . . . ?
Eu1 O7 S3 O9 -103.8(4) . . . . ?
Eu1 O7 S3 C30 144.2(4) . . . . ?
F8B C30 S3 O8 170.6(6) . . . . ?
F7 C30 S3 O8 70.3(8) . . . . ?
F9 C30 S3 O8 -76.8(8) . . . . ?
F9B C30 S3 O8 -53.3(6) . . . . ?
F7B C30 S3 O8 48.5(5) . . . . ?
F8 C30 S3 O8 -179.3(4) . . . . ?
F8B C30 S3 O9 -66.0(6) . . . . ?
F7 C30 S3 O9 -166.2(7) . . . . ?
F9 C30 S3 O9 46.6(8) . . . . ?
F9B C30 S3 O9 70.2(6) . . . . ?
F7B C30 S3 O9 171.9(5) . . . . ?
F8 C30 S3 O9 -55.8(4) . . . . ?
F8B C30 S3 O7 51.9(6) . . . . ?
F7 C30 S3 O7 -48.3(8) . . . . ?
F9 C30 S3 O7 164.5(8) . . . . ?
F9B C30 S3 O7 -171.9(6) . . . . ?
F7B C30 S3 O7 -70.2(5) . . . . ?
F8 C30 S3 O7 62.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O6 0.85(5) 2.06(5) 2.779(5) 141(4) .

_refine_diff_density_max         2.415
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.130



