# 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_try1_orth_i_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2152673'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H72 Ag4 N16, 4(F6 P) [+ solvent]'
_chemical_formula_sum            'C84 H72 Ag4 F24 N16 P4 [+ solvent]'
_chemical_formula_weight         2316.94

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'

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

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

_cell_length_a                   15.3006(8)
_cell_length_b                   16.2883(14)
_cell_length_c                   22.8113(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5685.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6522
_cell_measurement_theta_min      2.274
_cell_measurement_theta_max      30.5115

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.176
_exptl_absorpt_coefficient_mu    0.818
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_T_max  0.7319
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            33709
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6522
_reflns_number_gt                6456
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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       'Apex3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          SQEEZE/PLATON
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 0.000 0.000 0.000 125 16 ' '
2 0.000 0.000 0.500 754 181 ' '
3 0.500 0.500 0.000 754 181 ' '
4 0.500 0.500 0.500 125 16 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
	The unit cell contains three acetonitrile molecules which have been treated 
	as a diffuse contribution to the overall scattering without specific atom positions
	by SQEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+6.1968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_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_abs_structure_details 
;
 Flack x determined using 2900 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6522
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.01257(2) 0.59501(2) 0.58765(2) 0.02324(7) Uani 1 1 d . . . . .
P1 P 0.500000 0.78088(9) 0.500000 0.0393(3) Uani 1 2 d S T P . .
P2 P 0.500000 0.500000 0.72369(8) 0.0424(3) Uani 1 2 d S T P . .
F2 F 0.40167(19) 0.7811(2) 0.47616(15) 0.0704(10) Uani 1 1 d . . . . .
F4 F 0.5436(3) 0.5559(3) 0.67571(18) 0.0832(11) Uani 1 1 d . . . . .
F5 F 0.4148(2) 0.5570(2) 0.7247(2) 0.0804(11) Uani 1 1 d . . . . .
F6 F 0.5416(2) 0.5549(2) 0.77499(16) 0.0721(9) Uani 1 1 d . . . . .
N1 N 0.78858(18) 0.60274(19) 0.37195(12) 0.0262(5) Uani 1 1 d . . . . .
N2 N 0.8111(2) 0.66452(18) 0.45297(12) 0.0275(6) Uani 1 1 d . . . . .
N3 N 0.8224(2) 0.64606(19) 0.55738(12) 0.0292(6) Uani 1 1 d . . . . .
N4 N 0.82139(18) 0.56774(18) 0.63234(12) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.8515(2) 0.61586(17) 0.41288(16) 0.0239(6) Uani 1 1 d . . . . .
C2 C 0.7112(2) 0.6429(2) 0.38649(16) 0.0331(7) Uani 1 1 d . . . . .
H2 H 0.658317 0.642749 0.364638 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7259(3) 0.6818(2) 0.43738(16) 0.0346(8) Uani 1 1 d . . . . .
H3 H 0.685523 0.714794 0.458533 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8510(3) 0.69434(19) 0.50662(16) 0.0301(7) Uani 1 1 d . . . . .
H4A H 0.835015 0.752637 0.512570 0.036 Uiso 1 1 calc R U . . .
H4AB H 0.915413 0.691044 0.503091 0.036 Uiso 1 1 calc R U . . .
C5 C 0.87596(19) 0.59973(19) 0.59135(13) 0.0233(5) Uani 1 1 d . . . . .
C6 C 0.7368(3) 0.6428(3) 0.57688(16) 0.0436(10) Uani 1 1 d . . . . .
H6 H 0.688094 0.670510 0.560235 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7357(2) 0.5931(3) 0.62378(15) 0.0388(8) Uani 1 1 d . . . . .
H7 H 0.686222 0.578285 0.646580 0.047 Uiso 1 1 calc R U . . .
C8 C 0.8505(2) 0.51735(18) 0.68247(13) 0.0228(6) Uani 1 1 d . . . . .
H8 H 0.913378 0.503114 0.676104 0.027 Uiso 1 1 calc R U . . .
C9 C 0.8438(2) 0.5645(2) 0.74019(15) 0.0278(6) Uani 1 1 d . . . . .
C10 C 0.9176(3) 0.5818(3) 0.77210(18) 0.0448(10) Uani 1 1 d . . . . .
H10 H 0.973440 0.569670 0.756037 0.054 Uiso 1 1 calc R U . . .
C11 C 0.9118(3) 0.6167(4) 0.8276(2) 0.0597(15) Uani 1 1 d . . . . .
H11 H 0.963431 0.625333 0.849954 0.072 Uiso 1 1 calc R U . . .
C12 C 0.8326(4) 0.6387(3) 0.8504(2) 0.0509(11) Uani 1 1 d . . . . .
H12 H 0.829481 0.664380 0.887715 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7563(4) 0.6235(4) 0.8188(2) 0.0569(14) Uani 1 1 d . . . . .
H13 H 0.700980 0.638214 0.834435 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7626(3) 0.5862(4) 0.76372(18) 0.0517(11) Uani 1 1 d . . . . .
H14 H 0.710859 0.575359 0.741984 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7981(2) 0.4360(2) 0.68607(15) 0.0276(6) Uani 1 1 d . . . . .
H15 H 0.737887 0.451065 0.699238 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8336(2) 0.3757(2) 0.73114(16) 0.0309(7) Uani 1 1 d . . . . .
C17 C 0.8823(3) 0.3083(2) 0.71648(18) 0.0407(9) Uani 1 1 d . . . . .
H17 H 0.895732 0.299110 0.676354 0.049 Uiso 1 1 calc R U . . .
C18 C 0.9131(4) 0.2525(3) 0.7582(2) 0.0533(12) Uani 1 1 d . . . . .
H18 H 0.945334 0.205495 0.746424 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8963(4) 0.2666(3) 0.8164(2) 0.0518(12) Uani 1 1 d . . . . .
H19 H 0.917367 0.229459 0.845191 0.062 Uiso 1 1 calc R U . . .
C20 C 0.8490(4) 0.3341(3) 0.8329(2) 0.0573(13) Uani 1 1 d . . . . .
H20 H 0.837497 0.343438 0.873312 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8181(4) 0.3886(3) 0.79178(19) 0.0486(11) Uani 1 1 d . . . . .
H21 H 0.785999 0.435395 0.804118 0.058 Uiso 1 1 calc R U . . .
F1 F 0.5148(6) 0.7013(5) 0.4658(4) 0.094(3) Uiso 0.568(11) 1 d . . P A 1
F3 F 0.4856(4) 0.8623(4) 0.5429(2) 0.0462(13) Uiso 0.568(11) 1 d . . P A 1
F1' F 0.5344(4) 0.7326(4) 0.4377(3) 0.048(2) Uiso 0.432(11) 1 d . . P A 2
F3' F 0.4660(5) 0.8284(6) 0.5497(3) 0.057(2) Uiso 0.432(11) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C5 2.093(3) . ?
Ag1 C1 2.107(3) 3_756 ?
Ag1 Ag1 3.1189(5) 2_765 ?
P1 F3' 1.469(7) . ?
P1 F3' 1.469(7) 3_656 ?
P1 F1 1.529(8) 3_656 ?
P1 F1 1.529(8) . ?
P1 F2 1.600(3) 3_656 ?
P1 F2 1.600(3) . ?
P1 F3 1.663(5) . ?
P1 F3 1.663(5) 3_656 ?
P1 F1' 1.707(7) 3_656 ?
P1 F1' 1.707(7) . ?
P2 F4 1.572(4) . ?
P2 F4 1.572(4) 2_665 ?
P2 F5 1.600(3) 2_665 ?
P2 F5 1.600(3) . ?
P2 F6 1.604(4) . ?
P2 F6 1.605(4) 2_665 ?
N1 C1 1.358(4) . ?
N1 C2 1.393(4) . ?
N1 C15 1.474(4) 4_566 ?
N2 C1 1.359(4) . ?
N2 C3 1.381(5) . ?
N2 C4 1.452(5) . ?
N3 C5 1.357(4) . ?
N3 C6 1.385(5) . ?
N3 C4 1.466(5) . ?
N4 C5 1.358(4) . ?
N4 C7 1.388(4) . ?
N4 C8 1.476(4) . ?
C2 C3 1.342(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C6 C7 1.342(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.528(4) . ?
C8 C15 1.550(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.373(5) . ?
C9 C14 1.399(5) . ?
C10 C11 1.392(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.522(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.368(6) . ?
C16 C21 1.419(5) . ?
C17 C18 1.398(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
F1 F1 1.623(18) 3_656 ?
F1' F3' 1.587(12) 3_656 ?

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
C5 Ag1 C1 168.45(11) . 3_756 ?
C5 Ag1 Ag1 85.03(9) . 2_765 ?
C1 Ag1 Ag1 106.36(8) 3_756 2_765 ?
F3' P1 F3' 116.3(8) . 3_656 ?
F1 P1 F1 64.1(7) 3_656 . ?
F1 P1 F2 88.1(4) 3_656 3_656 ?
F1 P1 F2 92.0(4) . 3_656 ?
F3' P1 F2 85.9(3) . . ?
F3' P1 F2 94.0(3) 3_656 . ?
F1 P1 F2 92.0(4) 3_656 . ?
F1 P1 F2 88.1(4) . . ?
F2 P1 F2 179.8(3) 3_656 . ?
F1 P1 F3 110.9(5) 3_656 . ?
F1 P1 F3 174.5(4) . . ?
F2 P1 F3 85.6(2) 3_656 . ?
F2 P1 F3 94.3(2) . . ?
F1 P1 F3 174.5(4) 3_656 3_656 ?
F1 P1 F3 110.9(5) . 3_656 ?
F2 P1 F3 94.3(2) 3_656 3_656 ?
F2 P1 F3 85.6(2) . 3_656 ?
F3 P1 F3 74.2(4) . 3_656 ?
F1 P1 F1' 30.6(3) 3_656 3_656 ?
F1 P1 F1' 94.5(5) . 3_656 ?
F2 P1 F1' 90.4(3) 3_656 3_656 ?
F2 P1 F1' 89.7(2) . 3_656 ?
F3 P1 F1' 80.6(3) . 3_656 ?
F3 P1 F1' 153.9(3) 3_656 3_656 ?
F3' P1 F1' 174.2(4) . . ?
F3' P1 F1' 59.4(5) 3_656 . ?
F2 P1 F1' 89.7(2) 3_656 . ?
F2 P1 F1' 90.4(3) . . ?
F1' P1 F1' 125.1(5) 3_656 . ?
F4 P2 F4 91.7(3) . 2_665 ?
F4 P2 F5 90.0(2) . 2_665 ?
F4 P2 F5 91.1(2) 2_665 2_665 ?
F4 P2 F5 91.1(2) . . ?
F4 P2 F5 90.0(2) 2_665 . ?
F5 P2 F5 178.4(3) 2_665 . ?
F4 P2 F6 91.0(2) . . ?
F4 P2 F6 177.3(2) 2_665 . ?
F5 P2 F6 89.4(2) 2_665 . ?
F5 P2 F6 89.4(2) . . ?
F4 P2 F6 177.3(2) . 2_665 ?
F4 P2 F6 91.0(2) 2_665 2_665 ?
F5 P2 F6 89.4(2) 2_665 2_665 ?
F5 P2 F6 89.4(2) . 2_665 ?
F6 P2 F6 86.3(3) . 2_665 ?
C1 N1 C2 111.4(3) . . ?
C1 N1 C15 127.9(3) . 4_566 ?
C2 N1 C15 120.0(3) . 4_566 ?
C1 N2 C3 112.1(3) . . ?
C1 N2 C4 124.8(3) . . ?
C3 N2 C4 123.1(3) . . ?
C5 N3 C6 111.5(3) . . ?
C5 N3 C4 124.7(3) . . ?
C6 N3 C4 123.8(3) . . ?
C5 N4 C7 111.7(3) . . ?
C5 N4 C8 124.1(3) . . ?
C7 N4 C8 124.0(3) . . ?
N1 C1 N2 103.4(3) . . ?
N1 C1 Ag1 132.1(3) . 3_756 ?
N2 C1 Ag1 123.2(2) . 3_756 ?
C3 C2 N1 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 106.5(3) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
N2 C4 N3 111.1(3) . . ?
N2 C4 H4A 109.4 . . ?
N3 C4 H4A 109.4 . . ?
N2 C4 H4AB 109.4 . . ?
N3 C4 H4AB 109.4 . . ?
H4A C4 H4AB 108.0 . . ?
N3 C5 N4 103.6(3) . . ?
N3 C5 Ag1 126.9(2) . . ?
N4 C5 Ag1 128.9(2) . . ?
C7 C6 N3 106.9(3) . . ?
C7 C6 H6 126.6 . . ?
N3 C6 H6 126.6 . . ?
C6 C7 N4 106.3(3) . . ?
C6 C7 H7 126.9 . . ?
N4 C7 H7 126.9 . . ?
N4 C8 C9 111.6(3) . . ?
N4 C8 C15 111.1(3) . . ?
C9 C8 C15 110.4(3) . . ?
N4 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
C15 C8 H8 107.9 . . ?
C10 C9 C14 118.4(3) . . ?
C10 C9 C8 120.3(3) . . ?
C14 C9 C8 121.2(3) . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 121.0(4) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N1 C15 C16 111.4(3) 4_566 . ?
N1 C15 C8 111.7(3) 4_566 . ?
C16 C15 C8 113.8(3) . . ?
N1 C15 H15 106.5 4_566 . ?
C16 C15 H15 106.5 . . ?
C8 C15 H15 106.5 . . ?
C17 C16 C21 116.6(4) . . ?
C17 C16 C15 123.1(3) . . ?
C21 C16 C15 120.3(4) . . ?
C16 C17 C18 122.6(4) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.9(5) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
P1 F1 F1 57.9(4) . 3_656 ?
F3' F1' P1 52.8(3) 3_656 . ?
P1 F3' F1' 67.8(5) . 3_656 ?

_refine_diff_density_max         0.869
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_TRY_1_a
_database_code_depnum_ccdc_archive 'CCDC 2152674'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 N4'
_chemical_formula_sum            'C20 H18 N4'
_chemical_formula_weight         314.38

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'

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

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

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

_cell_length_a                   8.7976(3)
_cell_length_b                   9.2716(4)
_cell_length_c                   20.6359(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1683.23(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      4.23
_cell_measurement_theta_max      72.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.595
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            12361
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.285
_diffrn_reflns_theta_max         72.243
_diffrn_reflns_theta_full        67.679
_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 0.996
_reflns_number_total             3306
_reflns_number_gt                3283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0388P)²+0.3021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_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_abs_structure_details 
;
 Flack x determined using 1381 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3306
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.66922(15) 0.37823(14) 0.48861(7) 0.0268(3) Uani 1 1 d . . . . .
C1 C 0.57356(16) 0.48100(17) 0.39867(7) 0.0238(3) Uani 1 1 d . . . . .
H1 H 0.565132 0.534639 0.359611 0.029 Uiso 1 1 calc R U . . .
N2 N 0.45997(13) 0.40688(13) 0.42968(6) 0.0195(2) Uani 1 1 d . . . . .
C2 C 0.70076(18) 0.46217(18) 0.43518(7) 0.0256(3) Uani 1 1 d . . . . .
H2 H 0.797754 0.501390 0.425226 0.031 Uiso 1 1 calc R U . . .
C3 C 0.52319(18) 0.34751(16) 0.48328(7) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.468666 0.290292 0.513579 0.028 Uiso 1 1 calc R U . . .
N3 N 0.49577(15) 0.04909(14) 0.27240(6) 0.0264(3) Uani 1 1 d . . . . .
C4 C 0.39051(18) 0.09688(16) 0.36989(7) 0.0238(3) Uani 1 1 d . . . . .
H4 H 0.358069 0.087566 0.413603 0.029 Uiso 1 1 calc R U . . .
N4 N 0.36683(13) 0.21221(13) 0.32922(6) 0.0192(2) Uani 1 1 d . . . . .
C5 C 0.47017(18) -0.00115(17) 0.33442(7) 0.0265(3) Uani 1 1 d . . . . .
H5 H 0.503657 -0.091983 0.350226 0.032 Uiso 1 1 calc R U . . .
C7 C 0.12037(18) 0.53771(17) 0.48161(7) 0.0255(3) Uani 1 1 d . . . . .
H7 H 0.114222 0.456041 0.509285 0.031 Uiso 1 1 calc R U . . .
C6 C 0.43122(16) 0.17700(17) 0.27162(7) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.429821 0.238170 0.234694 0.028 Uiso 1 1 calc R U . . .
C9 C 0.04587(19) 0.78041(18) 0.45658(8) 0.0308(4) Uani 1 1 d . . . . .
H9 H -0.011446 0.864446 0.466408 0.037 Uiso 1 1 calc R U . . .
C8 C 0.0375(2) 0.66102(19) 0.49632(8) 0.0313(4) Uani 1 1 d . . . . .
H8 H -0.025092 0.663114 0.533821 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1386(2) 0.77704(17) 0.40209(8) 0.0309(3) Uani 1 1 d . . . . .
H10 H 0.145315 0.859369 0.374829 0.037 Uiso 1 1 calc R U . . .
C11 C 0.22163(18) 0.65392(17) 0.38728(7) 0.0259(3) Uani 1 1 d . . . . .
H11 H 0.285063 0.652528 0.350027 0.031 Uiso 1 1 calc R U . . .
C12 C 0.21223(16) 0.53259(16) 0.42680(7) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.29837(16) 0.39407(15) 0.41226(6) 0.0188(3) Uani 1 1 d . . . . .
H13 H 0.253618 0.316448 0.439977 0.023 Uiso 1 1 calc R U . . .
C14 C 0.28099(16) 0.34615(16) 0.34098(6) 0.0187(3) Uani 1 1 d . . . . .
H14 H 0.324700 0.423403 0.312756 0.022 Uiso 1 1 calc R U . . .
C15 C 0.11417(16) 0.32836(16) 0.32349(6) 0.0209(3) Uani 1 1 d . . . . .
C16 C 0.04596(19) 0.42775(18) 0.28219(7) 0.0277(3) Uani 1 1 d . . . . .
H16 H 0.104603 0.504115 0.264380 0.033 Uiso 1 1 calc R U . . .
C17 C -0.1073(2) 0.4161(2) 0.26679(8) 0.0336(4) Uani 1 1 d . . . . .
H17 H -0.153063 0.484621 0.238652 0.040 Uiso 1 1 calc R U . . .
C18 C -0.19266(19) 0.3057(2) 0.29222(8) 0.0354(4) Uani 1 1 d . . . . .
H18 H -0.297471 0.298090 0.281681 0.042 Uiso 1 1 calc R U . . .
C19 C -0.12603(18) 0.2050(2) 0.33338(8) 0.0318(4) Uani 1 1 d . . . . .
H19 H -0.185197 0.128499 0.350756 0.038 Uiso 1 1 calc R U . . .
C20 C 0.02775(17) 0.21648(17) 0.34911(7) 0.0249(3) Uani 1 1 d . . . . .
H20 H 0.073349 0.147954 0.377279 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C3 1.320(2) . ?
N1 C2 1.378(2) . ?
C1 C2 1.360(2) . ?
C1 N2 1.3713(19) . ?
C1 H1 0.9500 . ?
N2 C3 1.3549(19) . ?
N2 C13 1.4713(18) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
N3 C6 1.315(2) . ?
N3 C5 1.380(2) . ?
C4 C5 1.361(2) . ?
C4 N4 1.3752(19) . ?
C4 H4 0.9500 . ?
N4 C6 1.3566(18) . ?
N4 C14 1.4736(18) . ?
C5 H5 0.9500 . ?
C7 C8 1.390(2) . ?
C7 C12 1.391(2) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C9 C8 1.380(2) . ?
C9 C10 1.390(2) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.521(2) . ?
C13 C14 1.5442(18) . ?
C13 H13 1.0000 . ?
C14 C15 1.5204(19) . ?
C14 H14 1.0000 . ?
C15 C20 1.390(2) . ?
C15 C16 1.391(2) . ?
C16 C17 1.389(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C2 104.54(13) . . ?
C2 C1 N2 106.07(13) . . ?
C2 C1 H1 127.0 . . ?
N2 C1 H1 127.0 . . ?
C3 N2 C1 106.58(12) . . ?
C3 N2 C13 124.29(12) . . ?
C1 N2 C13 129.10(12) . . ?
C1 C2 N1 110.49(14) . . ?
C1 C2 H2 124.8 . . ?
N1 C2 H2 124.8 . . ?
N1 C3 N2 112.32(14) . . ?
N1 C3 H3 123.8 . . ?
N2 C3 H3 123.8 . . ?
C6 N3 C5 104.19(12) . . ?
C5 C4 N4 105.60(13) . . ?
C5 C4 H4 127.2 . . ?
N4 C4 H4 127.2 . . ?
C6 N4 C4 106.52(12) . . ?
C6 N4 C14 124.13(12) . . ?
C4 N4 C14 129.23(12) . . ?
C4 C5 N3 110.94(14) . . ?
C4 C5 H5 124.5 . . ?
N3 C5 H5 124.5 . . ?
C8 C7 C12 120.70(15) . . ?
C8 C7 H7 119.6 . . ?
C12 C7 H7 119.6 . . ?
N3 C6 N4 112.75(13) . . ?
N3 C6 H6 123.6 . . ?
N4 C6 H6 123.6 . . ?
C8 C9 C10 119.62(15) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C8 C7 120.15(15) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C11 C10 C9 120.34(15) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.27(14) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 118.90(14) . . ?
C7 C12 C13 118.60(13) . . ?
C11 C12 C13 122.50(13) . . ?
N2 C13 C12 111.41(11) . . ?
N2 C13 C14 110.58(11) . . ?
C12 C13 C14 112.42(11) . . ?
N2 C13 H13 107.4 . . ?
C12 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
N4 C14 C15 111.35(12) . . ?
N4 C14 C13 110.40(11) . . ?
C15 C14 C13 110.66(11) . . ?
N4 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
C13 C14 H14 108.1 . . ?
C20 C15 C16 119.42(14) . . ?
C20 C15 C14 121.23(13) . . ?
C16 C15 C14 119.33(14) . . ?
C17 C16 C15 120.49(16) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.06(17) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.18(15) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.94(16) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 119.91(15) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.029

####################################################################### 
# 
# 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_TRY1_a
_database_code_depnum_ccdc_archive 'CCDC 2152675'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2022-01-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 N8 4+, 4(F6 P1 1-), C3 H2 N'
_chemical_formula_sum            'C44 H43 F24 N9 O0 P4'
_chemical_formula_weight         1277.75
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.5316(12)
_cell_length_b                   8.7897(7)
_cell_length_c                   17.5025(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.590(2)
_cell_angle_gamma                90
_cell_volume                     2531.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0966 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.9461.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72508
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.056
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                9457
_reflns_number_total             9978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 4114 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9978
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+1.4485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C5(H5), C6(H01N), C12(H01F), C13(H13)
1.b Secondary CH2 refined with riding coordinates:
 C9(H01C,H01D), C16(H01A,H01B)
1.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H01I), C7(H7), C8(H01G), C10(H10), C11(H01J),
 C14(H01K), C15(H01H), C17(H01M), C18(H01P), C20(H20), C21(H01U), C22(H01V),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H01T), C30(H01R),
 C32(H01Q), C33(H33), C34(H34), C35(H35), C36(H36), C38(H01E), C39(H39),
 C40(H01O), C41(H01S), C42(H01L)
1.d Idealised Me refined as rotating group:
 C44(H02A,H02B,H02C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.45488(6) 0.17908(12) 0.86373(5) 0.0238(2) Uani 1 1 d . . . . .
P2 P 0.77579(7) 0.90426(13) 0.93282(7) 0.0310(2) Uani 1 1 d . . . . .
P3 P 0.46360(6) 0.32911(11) 0.36203(5) 0.0242(2) Uani 1 1 d . . . . .
P4 P 0.22399(6) 0.10195(13) 0.54321(6) 0.0296(2) Uani 1 1 d . . . . .
F1 F 0.44580(16) 0.0258(3) 0.91289(13) 0.0358(6) Uani 1 1 d . . . . .
F2 F 0.46572(14) 0.3320(3) 0.81420(12) 0.0297(5) Uani 1 1 d . . . . .
F3 F 0.42636(14) 0.0881(3) 0.78604(12) 0.0322(5) Uani 1 1 d . . . . .
F4 F 0.54713(14) 0.1343(3) 0.85427(13) 0.0310(5) Uani 1 1 d . . . . .
F5 F 0.48461(15) 0.2698(3) 0.94120(13) 0.0338(5) Uani 1 1 d . . . . .
F6 F 0.36384(15) 0.2233(3) 0.87276(16) 0.0427(7) Uani 1 1 d . . . . .
F7 F 0.78554(17) 0.7261(3) 0.91959(18) 0.0484(7) Uani 1 1 d . . . . .
F8 F 0.76347(18) 1.0820(3) 0.94616(18) 0.0501(7) Uani 1 1 d . . . . .
F9 F 0.8212(2) 0.8912(4) 1.0162(2) 0.0734(11) Uani 1 1 d . . . . .
F10 F 0.8583(2) 0.9353(4) 0.8971(3) 0.0796(12) Uani 1 1 d . . . . .
F11 F 0.7259(2) 0.9155(4) 0.84973(16) 0.0633(9) Uani 1 1 d . . . . .
F12 F 0.69247(16) 0.8722(3) 0.96869(16) 0.0448(7) Uani 1 1 d . . . . .
F13 F 0.48669(16) 0.2496(3) 0.44305(12) 0.0354(6) Uani 1 1 d . . . . .
F14 F 0.43868(14) 0.4087(3) 0.28020(12) 0.0306(5) Uani 1 1 d . . . . .
F15 F 0.48745(13) 0.1770(3) 0.31867(12) 0.0272(5) Uani 1 1 d . . . . .
F16 F 0.55457(15) 0.3891(3) 0.35999(14) 0.0401(6) Uani 1 1 d . . . . .
F17 F 0.44008(19) 0.4829(3) 0.40432(14) 0.0436(7) Uani 1 1 d . . . . .
F18 F 0.37235(14) 0.2674(3) 0.36151(14) 0.0345(6) Uani 1 1 d . . . . .
F19 F 0.2506(2) 0.0979(4) 0.63339(15) 0.0563(8) Uani 1 1 d . . . . .
F20 F 0.19965(16) 0.1049(3) 0.45174(14) 0.0381(6) Uani 1 1 d . . . . .
F21 F 0.31638(16) 0.0709(5) 0.52776(18) 0.0639(10) Uani 1 1 d . . . . .
F22 F 0.2422(2) 0.2791(3) 0.54327(18) 0.0590(9) Uani 1 1 d . . . . .
F23 F 0.13313(18) 0.1321(5) 0.5570(2) 0.0687(11) Uani 1 1 d . . . . .
F24 F 0.2096(2) -0.0769(3) 0.54202(18) 0.0599(9) Uani 1 1 d . . . . .
N1 N 0.34387(18) 0.6527(3) 0.83097(17) 0.0199(6) Uani 1 1 d . . . . .
N2 N 0.46923(17) 0.6883(4) 0.87412(17) 0.0195(6) Uani 1 1 d . . . . .
N3 N 0.60993(18) 0.6173(4) 0.87010(17) 0.0205(6) Uani 1 1 d . . . . .
N4 N 0.69737(18) 0.4804(3) 0.81808(17) 0.0213(6) Uani 1 1 d . . . . .
N5 N 0.64245(17) 0.3145(4) 0.67851(16) 0.0199(6) Uani 1 1 d . . . . .
N6 N 0.51637(18) 0.3201(4) 0.63335(16) 0.0198(6) Uani 1 1 d . . . . .
N7 N 0.38096(18) 0.4245(4) 0.62450(17) 0.0224(6) Uani 1 1 d . . . . .
N8 N 0.30739(17) 0.6059(4) 0.66337(17) 0.0226(6) Uani 1 1 d . . . . .
N9 N 0.1944(3) 0.3216(5) 0.7784(3) 0.0629(13) Uani 1 1 d . . . . .
C1 C 0.4123(2) 0.7220(4) 0.8171(2) 0.0207(7) Uani 1 1 d . . . . .
H1 H 0.419599 0.784654 0.774070 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6495(2) 0.6000(4) 0.8080(2) 0.0215(7) Uani 1 1 d . . . . .
H2 H 0.644197 0.663266 0.763810 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5689(2) 0.2656(4) 0.6898(2) 0.0212(7) Uani 1 1 d . . . . .
H3 H 0.555647 0.202562 0.730881 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3443(2) 0.4769(4) 0.6840(2) 0.0229(8) Uani 1 1 d . . . . .
H01I H 0.344637 0.429399 0.732821 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2551(2) 0.7061(5) 0.7069(2) 0.0253(8) Uani 1 1 d . . . . .
H5 H 0.272953 0.813954 0.701380 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2601(2) 0.6670(5) 0.7928(2) 0.0240(8) Uani 1 1 d . . . . .
H01N H 0.233266 0.565807 0.797082 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3573(2) 0.5745(4) 0.9001(2) 0.0240(8) Uani 1 1 d . . . . .
H7 H 0.318363 0.515989 0.923839 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4341(2) 0.5963(5) 0.9267(2) 0.0255(8) Uani 1 1 d . . . . .
H01G H 0.460462 0.556593 0.973114 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5529(2) 0.7408(4) 0.8824(2) 0.0207(7) Uani 1 1 d . . . . .
H01C H 0.565868 0.783216 0.934592 0.025 Uiso 1 1 calc R U . . .
H01D H 0.559464 0.823131 0.844938 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6344(2) 0.5052(4) 0.9221(2) 0.0231(8) Uani 1 1 d . . . . .
H10 H 0.616272 0.492003 0.971533 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6889(2) 0.4172(4) 0.8898(2) 0.0236(8) Uani 1 1 d . . . . .
H01J H 0.715997 0.329894 0.911690 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7543(2) 0.4256(4) 0.7627(2) 0.0238(8) Uani 1 1 d . . . . .
H01F H 0.754410 0.503009 0.720830 0.029 Uiso 1 1 calc R U . . .
C13 C 0.7196(2) 0.2763(4) 0.7262(2) 0.0207(7) Uani 1 1 d . . . . .
H13 H 0.706603 0.206150 0.768285 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6379(2) 0.4008(5) 0.6118(2) 0.0247(8) Uani 1 1 d . . . . .
H01K H 0.681993 0.448283 0.590114 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5593(2) 0.4042(5) 0.5837(2) 0.0237(8) Uani 1 1 d . . . . .
H01H H 0.537313 0.454664 0.538324 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4293(2) 0.2858(4) 0.6229(2) 0.0241(8) Uani 1 1 d . . . . .
H01A H 0.416206 0.233408 0.573159 0.029 Uiso 1 1 calc R U . . .
H01B H 0.415233 0.216481 0.664208 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3649(2) 0.5230(5) 0.5639(2) 0.0286(9) Uani 1 1 d . . . . .
H01M H 0.382835 0.512999 0.514160 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3191(2) 0.6361(5) 0.5882(2) 0.0287(9) Uani 1 1 d . . . . .
H01P H 0.298643 0.721150 0.558834 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1666(2) 0.6921(6) 0.6730(2) 0.0315(9) Uani 1 1 d . . . . .
C20 C 0.1362(3) 0.5622(6) 0.6380(3) 0.0365(10) Uani 1 1 d . . . . .
H20 H 0.171125 0.477749 0.632782 0.044 Uiso 1 1 calc R U . . .
C21 C 0.0544(3) 0.5524(6) 0.6099(3) 0.0453(12) Uani 1 1 d . . . . .
H01U H 0.034013 0.462121 0.585168 0.054 Uiso 1 1 calc R U . . .
C22 C 0.0041(3) 0.6717(7) 0.6181(3) 0.0491(13) Uani 1 1 d . . . . .
H01V H -0.051796 0.663886 0.599925 0.059 Uiso 1 1 calc R U . . .
C23 C 0.0330(3) 0.8025(7) 0.6520(3) 0.0559(14) Uani 1 1 d . . . . .
H23 H -0.002667 0.885612 0.657547 0.067 Uiso 1 1 calc R U . . .
C24 C 0.1149(3) 0.8149(6) 0.6785(3) 0.0458(12) Uani 1 1 d . . . . .
H24 H 0.135374 0.907686 0.700488 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2155(2) 0.7787(5) 0.8402(2) 0.0262(8) Uani 1 1 d . . . . .
C26 C 0.1547(2) 0.7245(5) 0.8816(2) 0.0344(10) Uani 1 1 d . . . . .
H26 H 0.138379 0.620989 0.876968 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1173(3) 0.8223(6) 0.9302(3) 0.0439(11) Uani 1 1 d . . . . .
H27 H 0.074477 0.785682 0.957707 0.053 Uiso 1 1 calc R U . . .
C28 C 0.1418(3) 0.9696(6) 0.9385(3) 0.0420(11) Uani 1 1 d . . . . .
H28 H 0.116520 1.034930 0.972343 0.050 Uiso 1 1 calc R U . . .
C29 C 0.2034(3) 1.0248(6) 0.8979(3) 0.0371(10) Uani 1 1 d . . . . .
H01T H 0.220724 1.127558 0.904182 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2397(2) 0.9299(5) 0.8483(2) 0.0303(9) Uani 1 1 d . . . . .
H01R H 0.281275 0.967973 0.819658 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8390(2) 0.4165(5) 0.8019(2) 0.0282(8) Uani 1 1 d . . . . .
C32 C 0.8688(2) 0.2836(6) 0.8381(2) 0.0343(10) Uani 1 1 d . . . . .
H01Q H 0.836959 0.193431 0.835409 0.041 Uiso 1 1 calc R U . . .
C33 C 0.9460(3) 0.2850(7) 0.8784(3) 0.0449(12) Uani 1 1 d . . . . .
H33 H 0.967244 0.195637 0.903432 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9916(3) 0.4187(7) 0.8815(3) 0.0504(13) Uani 1 1 d . . . . .
H34 H 1.043395 0.421091 0.910230 0.061 Uiso 1 1 calc R U . . .
C35 C 0.9630(3) 0.5445(7) 0.8441(4) 0.0554(14) Uani 1 1 d . . . . .
H35 H 0.996075 0.633038 0.844575 0.066 Uiso 1 1 calc R U . . .
C36 C 0.8858(3) 0.5465(6) 0.8049(3) 0.0424(11) Uani 1 1 d . . . . .
H36 H 0.865430 0.636839 0.780204 0.051 Uiso 1 1 calc R U . . .
C37 C 0.7751(2) 0.1929(5) 0.6755(2) 0.0232(8) Uani 1 1 d . . . . .
C38 C 0.7677(3) 0.0356(5) 0.6718(2) 0.0311(9) Uani 1 1 d . . . . .
H01E H 0.733146 -0.015581 0.703639 0.037 Uiso 1 1 calc R U . . .
C39 C 0.8106(3) -0.0467(6) 0.6218(3) 0.0413(11) Uani 1 1 d . . . . .
H39 H 0.805758 -0.154362 0.619211 0.050 Uiso 1 1 calc R U . . .
C40 C 0.8608(3) 0.0293(6) 0.5755(3) 0.0394(11) Uani 1 1 d . . . . .
H01O H 0.889657 -0.026770 0.540547 0.047 Uiso 1 1 calc R U . . .
C41 C 0.8693(2) 0.1851(6) 0.5795(2) 0.0363(10) Uani 1 1 d . . . . .
H01S H 0.904033 0.236028 0.547658 0.044 Uiso 1 1 calc R U . . .
C42 C 0.8265(2) 0.2680(5) 0.6308(2) 0.0302(9) Uani 1 1 d . . . . .
H01L H 0.832849 0.375208 0.634784 0.036 Uiso 1 1 calc R U . . .
C43 C 0.1331(4) 0.2681(6) 0.7555(3) 0.0528(13) Uani 1 1 d . . . . .
C44 C 0.0569(3) 0.2015(7) 0.7250(3) 0.0606(15) Uani 1 1 d . . . . .
H02A H 0.045989 0.110660 0.754776 0.091 Uiso 1 1 calc R U . . .
H02B H 0.059961 0.173261 0.671213 0.091 Uiso 1 1 calc R U . . .
H02C H 0.013023 0.275499 0.728353 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F1 1.614(3) . ?
P1 F2 1.619(2) . ?
P1 F3 1.608(2) . ?
P1 F4 1.599(2) . ?
P1 F5 1.608(2) . ?
P1 F6 1.577(3) . ?
P2 F7 1.593(3) . ?
P2 F8 1.595(3) . ?
P2 F9 1.578(3) . ?
P2 F10 1.578(3) . ?
P2 F11 1.603(3) . ?
P2 F12 1.593(3) . ?
P3 F13 1.594(2) . ?
P3 F14 1.611(2) . ?
P3 F15 1.606(2) . ?
P3 F16 1.597(3) . ?
P3 F17 1.607(3) . ?
P3 F18 1.602(3) . ?
P4 F19 1.597(3) . ?
P4 F20 1.613(3) . ?
P4 F21 1.600(3) . ?
P4 F22 1.586(3) . ?
P4 F23 1.567(3) . ?
P4 F24 1.590(3) . ?
N1 C1 1.328(5) . ?
N1 C6 1.484(4) . ?
N1 C7 1.390(5) . ?
N2 C1 1.336(5) . ?
N2 C8 1.393(5) . ?
N2 C9 1.453(4) . ?
N3 C2 1.331(5) . ?
N3 C9 1.467(5) . ?
N3 C10 1.375(5) . ?
N4 C2 1.317(5) . ?
N4 C11 1.392(5) . ?
N4 C12 1.495(4) . ?
N5 C3 1.322(5) . ?
N5 C13 1.493(4) . ?
N5 C14 1.388(5) . ?
N6 C3 1.339(5) . ?
N6 C15 1.389(5) . ?
N6 C16 1.465(4) . ?
N7 C4 1.337(5) . ?
N7 C16 1.459(5) . ?
N7 C17 1.376(5) . ?
N8 C4 1.321(5) . ?
N8 C5 1.494(5) . ?
N8 C18 1.375(5) . ?
N9 C43 1.155(7) . ?
C5 C6 1.536(5) . ?
C5 C19 1.529(5) . ?
C6 C25 1.521(5) . ?
C7 C8 1.324(6) . ?
C10 C11 1.353(5) . ?
C12 C13 1.545(5) . ?
C12 C31 1.500(5) . ?
C13 C37 1.526(5) . ?
C14 C15 1.344(5) . ?
C17 C18 1.343(6) . ?
C19 C20 1.368(6) . ?
C19 C24 1.386(7) . ?
C20 C21 1.396(6) . ?
C21 C22 1.354(8) . ?
C22 C23 1.360(8) . ?
C23 C24 1.391(6) . ?
C25 C26 1.380(6) . ?
C25 C30 1.391(6) . ?
C26 C27 1.396(6) . ?
C27 C28 1.360(8) . ?
C28 C29 1.386(7) . ?
C29 C30 1.383(6) . ?
C31 C32 1.395(6) . ?
C31 C36 1.378(6) . ?
C32 C33 1.397(6) . ?
C33 C34 1.395(8) . ?
C34 C35 1.347(8) . ?
C35 C36 1.390(7) . ?
C37 C38 1.389(6) . ?
C37 C42 1.377(6) . ?
C38 C39 1.383(6) . ?
C39 C40 1.386(7) . ?
C40 C41 1.378(7) . ?
C41 C42 1.401(6) . ?
C43 C44 1.443(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
F1 P1 F2 178.93(14) . . ?
F3 P1 F1 90.04(14) . . ?
F3 P1 F2 89.94(13) . . ?
F3 P1 F5 179.25(15) . . ?
F4 P1 F1 89.37(14) . . ?
F4 P1 F2 89.56(13) . . ?
F4 P1 F3 89.66(13) . . ?
F4 P1 F5 89.60(13) . . ?
F5 P1 F1 90.07(13) . . ?
F5 P1 F2 89.93(13) . . ?
F6 P1 F1 90.76(15) . . ?
F6 P1 F2 90.31(14) . . ?
F6 P1 F3 90.19(14) . . ?
F6 P1 F4 179.81(16) . . ?
F6 P1 F5 90.54(14) . . ?
F7 P2 F8 178.46(17) . . ?
F7 P2 F11 88.80(19) . . ?
F7 P2 F12 89.26(16) . . ?
F8 P2 F11 90.62(19) . . ?
F9 P2 F7 90.97(18) . . ?
F9 P2 F8 89.55(19) . . ?
F9 P2 F10 91.6(2) . . ?
F9 P2 F11 177.4(2) . . ?
F9 P2 F12 88.5(2) . . ?
F10 P2 F7 90.49(18) . . ?
F10 P2 F8 90.95(17) . . ?
F10 P2 F11 91.0(2) . . ?
F10 P2 F12 179.7(2) . . ?
F12 P2 F8 89.31(15) . . ?
F12 P2 F11 88.88(17) . . ?
F13 P3 F14 179.04(15) . . ?
F13 P3 F15 90.39(13) . . ?
F13 P3 F16 91.16(14) . . ?
F13 P3 F17 90.40(13) . . ?
F13 P3 F18 90.02(14) . . ?
F15 P3 F14 89.71(13) . . ?
F15 P3 F17 179.11(14) . . ?
F16 P3 F14 89.80(13) . . ?
F16 P3 F15 89.38(14) . . ?
F16 P3 F17 90.18(16) . . ?
F16 P3 F18 178.32(15) . . ?
F17 P3 F14 89.51(13) . . ?
F18 P3 F14 89.02(13) . . ?
F18 P3 F15 89.41(13) . . ?
F18 P3 F17 91.00(15) . . ?
F19 P4 F20 178.41(17) . . ?
F19 P4 F21 89.29(17) . . ?
F21 P4 F20 89.13(15) . . ?
F22 P4 F19 89.28(19) . . ?
F22 P4 F20 90.81(16) . . ?
F22 P4 F21 89.0(2) . . ?
F22 P4 F24 177.5(2) . . ?
F23 P4 F19 91.56(18) . . ?
F23 P4 F20 90.03(17) . . ?
F23 P4 F21 179.15(18) . . ?
F23 P4 F22 91.1(2) . . ?
F23 P4 F24 91.4(2) . . ?
F24 P4 F19 90.98(18) . . ?
F24 P4 F20 88.86(16) . . ?
F24 P4 F21 88.5(2) . . ?
C1 N1 C6 130.8(3) . . ?
C1 N1 C7 108.6(3) . . ?
C7 N1 C6 119.8(3) . . ?
C1 N2 C8 108.3(3) . . ?
C1 N2 C9 126.8(3) . . ?
C8 N2 C9 124.9(3) . . ?
C2 N3 C9 125.4(3) . . ?
C2 N3 C10 108.8(3) . . ?
C10 N3 C9 125.8(3) . . ?
C2 N4 C11 109.1(3) . . ?
C2 N4 C12 125.3(3) . . ?
C11 N4 C12 125.5(3) . . ?
C3 N5 C13 126.2(3) . . ?
C3 N5 C14 109.2(3) . . ?
C14 N5 C13 124.5(3) . . ?
C3 N6 C15 108.5(3) . . ?
C3 N6 C16 125.3(3) . . ?
C15 N6 C16 126.0(3) . . ?
C4 N7 C16 126.4(3) . . ?
C4 N7 C17 108.4(3) . . ?
C17 N7 C16 125.2(3) . . ?
C4 N8 C5 129.9(3) . . ?
C4 N8 C18 108.9(3) . . ?
C18 N8 C5 121.1(3) . . ?
N1 C1 N2 108.2(3) . . ?
N4 C2 N3 108.6(3) . . ?
N5 C3 N6 108.3(3) . . ?
N8 C4 N7 108.3(3) . . ?
N8 C5 C6 112.9(3) . . ?
N8 C5 C19 109.5(3) . . ?
C19 C5 C6 108.6(3) . . ?
N1 C6 C5 114.7(3) . . ?
N1 C6 C25 106.8(3) . . ?
C25 C6 C5 114.0(3) . . ?
C8 C7 N1 107.5(3) . . ?
C7 C8 N2 107.4(3) . . ?
N2 C9 N3 111.7(3) . . ?
C11 C10 N3 107.4(3) . . ?
C10 C11 N4 106.1(3) . . ?
N4 C12 C13 108.1(3) . . ?
N4 C12 C31 109.8(3) . . ?
C31 C12 C13 115.8(3) . . ?
N5 C13 C12 107.6(3) . . ?
N5 C13 C37 108.2(3) . . ?
C37 C13 C12 115.4(3) . . ?
C15 C14 N5 106.9(3) . . ?
C14 C15 N6 107.1(3) . . ?
N7 C16 N6 111.0(3) . . ?
C18 C17 N7 107.1(3) . . ?
C17 C18 N8 107.2(3) . . ?
C20 C19 C5 122.5(4) . . ?
C20 C19 C24 118.6(4) . . ?
C24 C19 C5 118.9(4) . . ?
C19 C20 C21 120.7(4) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 C23 120.5(4) . . ?
C22 C23 C24 120.1(5) . . ?
C19 C24 C23 120.2(5) . . ?
C26 C25 C6 118.7(4) . . ?
C26 C25 C30 119.6(4) . . ?
C30 C25 C6 121.5(4) . . ?
C25 C26 C27 119.7(4) . . ?
C28 C27 C26 120.4(4) . . ?
C27 C28 C29 120.3(4) . . ?
C30 C29 C28 119.7(5) . . ?
C29 C30 C25 120.2(4) . . ?
C32 C31 C12 121.7(4) . . ?
C36 C31 C12 118.0(4) . . ?
C36 C31 C32 120.3(4) . . ?
C31 C32 C33 119.1(4) . . ?
C34 C33 C32 119.4(5) . . ?
C35 C34 C33 120.7(4) . . ?
C34 C35 C36 120.8(5) . . ?
C31 C36 C35 119.6(5) . . ?
C38 C37 C13 116.8(3) . . ?
C42 C37 C13 122.6(4) . . ?
C42 C37 C38 120.5(4) . . ?
C39 C38 C37 120.1(4) . . ?
C38 C39 C40 119.3(4) . . ?
C41 C40 C39 120.9(4) . . ?
C40 C41 C42 119.6(4) . . ?
C37 C42 C41 119.5(4) . . ?
N9 C43 C44 178.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kb_3_141
_database_code_depnum_ccdc_archive 'CCDC 2152676'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CRYSS02_kb_3_141            
;
PROBLEM: The value of _exptl_crystal_size_max is > 1.0
RESPONSE: No alternative crystal was available and reducing crystal size by 
cutting resulted in much less suitable crystals.
;
_vrf_PLAT201_kb_3_141            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......3 Report C21'      C22       C23    
RESPONSE: Disorder in the phenyl ring these atoms are a part of was 
modeled but some components were left isotropic.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C46 H40.73 Fe N10, C46 H42 Fe N10, 4(F6 P), 3(C4 H10 O), C3.53'
_chemical_formula_sum            'C114 H130.85 F24 Fe2 N23 O4 P4'
_chemical_formula_weight         2578.84

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.300(2)
_cell_length_b                   20.123(2)
_cell_length_c                   36.057(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13278(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    9084
_cell_measurement_theta_min      2.514
_cell_measurement_theta_max      72.296

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             5343
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.226
_exptl_crystal_size_mid          0.766
_exptl_crystal_size_min          0.47
_exptl_absorpt_coefficient_mu    2.982
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4459
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            126457
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.514
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             24126
_reflns_number_gt                21398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.987

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

_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
; 
Refined as a 2-component inversion twin.

SQUEEZE/PLATON used
;
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 -0.098 0.378 -0.076 404 90 ' '
2 0.000 0.969 0.094 7 0 ' '
3 0.000 0.469 0.406 7 0 ' '
4 0.098 0.878 0.576 405 92 ' '
5 0.401 1.122 1.076 406 92 ' '
6 0.598 0.622 0.424 404 92 ' '
7 0.500 0.031 0.594 7 0 ' '
8 0.500 0.531 0.906 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
	The unit cell contains solvent molecules which have been treated 
	as a diffuse contribution to the overall scattering without specific 
	atom positions by SQEEZE/PLATON. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0896P)²+18.8024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.077(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         24126
_refine_ls_number_parameters     1572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

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
Fe1 Fe 0.19336(4) 0.74302(5) 0.41213(2) 0.0267(2) Uani 1 1 d . . . . .
Fe2 Fe 0.67837(4) 0.25797(5) 0.40893(2) 0.0270(2) Uani 1 1 d . . . . .
P1 P 0.55620(13) 0.89101(12) 0.43496(7) 0.0589(5) Uani 1 1 d . . . . .
P2 P 1.04898(10) 0.10973(10) 0.42600(6) 0.0470(5) Uani 1 1 d . . . . .
P3 P 0.82742(12) 0.09334(11) 0.54109(5) 0.0510(5) Uani 1 1 d . . . . .
P4 P 0.34383(14) 0.90701(12) 0.54480(5) 0.0565(5) Uani 1 1 d . . . . .
F1 F 0.5984(4) 0.8560(3) 0.40230(19) 0.098(2) Uani 1 1 d . . . . .
F2 F 0.4864(5) 0.8975(6) 0.4100(2) 0.154(4) Uani 1 1 d . . . . .
F3 F 0.5282(4) 0.8205(3) 0.44886(18) 0.099(2) Uani 1 1 d . . . . .
F4 F 0.5137(4) 0.9255(4) 0.46865(19) 0.114(3) Uani 1 1 d . . . . .
F5 F 0.6234(3) 0.8849(3) 0.46149(17) 0.0821(17) Uani 1 1 d . . . . .
F6 F 0.6027(7) 0.9591(5) 0.4220(2) 0.069(4) Uiso 0.62(2) 1 d . . P A 1
F6' F 0.5584(10) 0.9631(7) 0.4215(4) 0.059(5) Uiso 0.38(2) 1 d . . P A 2
F7 F 0.9699(3) 0.0908(5) 0.4328(3) 0.140(3) Uani 1 1 d . . . . .
F8 F 1.0222(6) 0.1827(3) 0.4232(2) 0.136(4) Uani 1 1 d . . . . .
F9 F 1.0803(8) 0.1322(7) 0.4657(3) 0.058(3) Uiso 0.465(18) 1 d . . P B 1
F9' F 1.0560(7) 0.1148(6) 0.4689(3) 0.056(3) Uiso 0.535(18) 1 d . . P B 2
F10 F 1.1142(8) 0.1511(9) 0.4093(4) 0.083(5) Uiso 0.465(18) 1 d . . P B 1
F10' F 1.1341(6) 0.1168(7) 0.4187(3) 0.075(4) Uiso 0.535(18) 1 d . . P B 2
F11 F 1.0340(4) 0.0978(3) 0.38223(15) 0.092(2) Uani 1 1 d . . . . .
F12 F 1.0934(7) 0.0449(5) 0.4264(3) 0.048(3) Uiso 0.465(18) 1 d . . P B 1
F12' F 1.0613(6) 0.0303(5) 0.4301(2) 0.053(3) Uiso 0.535(18) 1 d . . P B 2
F13 F 0.7726(3) 0.1064(4) 0.50744(13) 0.093(2) Uani 1 1 d . . . . .
F14 F 0.8305(7) 0.0148(5) 0.5449(3) 0.068(3) Uiso 0.525(12) 1 d . . P C 1
F14' F 0.7921(5) 0.0187(4) 0.5370(2) 0.043(2) Uiso 0.475(12) 1 d . . P C 2
F15 F 0.7609(2) 0.1057(3) 0.56899(13) 0.0609(12) Uani 1 1 d . . . . .
F16 F 0.8866(5) 0.0981(6) 0.5767(2) 0.049(2) Uiso 0.525(12) 1 d . . P C 1
F16' F 0.8717(6) 0.0671(7) 0.5738(3) 0.056(3) Uiso 0.475(12) 1 d . . P C 2
F17 F 0.8932(4) 0.0820(3) 0.51309(15) 0.0914(19) Uani 1 1 d . . . . .
F18 F 0.8455(3) 0.1709(2) 0.54091(15) 0.0648(13) Uani 1 1 d . . . . .
F19 F 0.3357(5) 0.9828(4) 0.5525(2) 0.047(2) Uiso 0.525(12) 1 d . . P C 1
F19' F 0.2856(9) 0.9716(7) 0.5567(4) 0.088(4) Uiso 0.475(12) 1 d . . P C 2
F20 F 0.3743(9) 0.9451(8) 0.5102(4) 0.099(4) Uiso 0.525(12) 1 d . . P C 1
F20' F 0.4001(5) 0.9206(5) 0.5102(2) 0.043(2) Uiso 0.475(12) 1 d . . P C 2
F21 F 0.2743(3) 0.8972(3) 0.51788(12) 0.0605(12) Uani 1 1 d . . . . .
F22 F 0.3670(3) 0.8338(3) 0.53623(14) 0.0791(18) Uani 1 1 d . . . . .
F23 F 0.2982(4) 0.8797(4) 0.57892(14) 0.0921(19) Uani 1 1 d . . . . .
F24 F 0.4123(4) 0.9156(4) 0.57114(17) 0.119(3) Uani 1 1 d . . . . .
O1 O 0.2604(3) 0.2426(3) 0.30982(16) 0.0668(16) Uani 1 1 d . . . . .
O2 O -0.0074(3) 0.6408(3) 0.29434(13) 0.0458(12) Uani 1 1 d . . . . .
O3 O -0.1834(3) 0.8501(3) 0.42836(16) 0.0604(15) Uani 1 1 d . . . . .
O4 O 0.9851(5) 0.1446(4) 0.7034(2) 0.089(2) Uani 1 1 d . . . . .
N1 N 0.3291(3) 0.6596(3) 0.40030(14) 0.0331(12) Uani 1 1 d . . . . .
N2 N 0.3484(3) 0.7471(3) 0.43247(14) 0.0355(12) Uani 1 1 d . . . . .
N3 N 0.2913(3) 0.8548(3) 0.42988(13) 0.0339(12) Uani 1 1 d . . . . .
N4 N 0.2009(3) 0.8981(3) 0.40087(13) 0.0291(11) Uani 1 1 d . . . . .
N5 N 0.0557(3) 0.8236(2) 0.39952(13) 0.0274(11) Uani 1 1 d . . . . .
N6 N 0.0412(3) 0.7435(3) 0.43778(13) 0.0309(11) Uani 1 1 d . . . . .
N7 N 0.0987(3) 0.6356(3) 0.44058(14) 0.0327(12) Uani 1 1 d . . . . .
N8 N 0.1860(3) 0.5860(3) 0.41223(14) 0.0315(11) Uani 1 1 d . . . . .
N9 N 0.1852(2) 0.7350(3) 0.35978(13) 0.0275(10) Uani 1 1 d . . . . .
N10 N 0.1972(3) 0.7494(3) 0.46587(13) 0.0333(11) Uani 1 1 d . . . . .
N11 N 0.8327(3) 0.2625(3) 0.43114(13) 0.0296(11) Uani 1 1 d . . . . .
N12 N 0.8097(3) 0.3583(3) 0.40777(13) 0.0313(11) Uani 1 1 d . . . . .
N13 N 0.6529(3) 0.4063(3) 0.40068(14) 0.0363(12) Uani 1 1 d . . . . .
N14 N 0.5751(3) 0.3582(3) 0.43627(15) 0.0342(12) Uani 1 1 d . . . . .
N15 N 0.5275(2) 0.2472(3) 0.43611(14) 0.0326(11) Uani 1 1 d . . . . .
N16 N 0.5468(3) 0.1584(3) 0.40494(14) 0.0305(11) Uani 1 1 d . . . . .
N17 N 0.7017(3) 0.1135(3) 0.38914(13) 0.0304(11) Uani 1 1 d . . . . .
N18 N 0.7844(3) 0.1519(3) 0.42483(14) 0.0305(11) Uani 1 1 d . . . . .
N19 N 0.6725(3) 0.2645(3) 0.35636(13) 0.0298(11) Uani 1 1 d . . . . .
N20 N 0.6821(2) 0.2520(3) 0.46238(14) 0.0328(11) Uani 1 1 d . . . . .
N21 N 0.5511(14) 0.144(3) 0.5312(12) 0.064(11) Uiso 0.33(7) 1 d . . P D 1
N21' N 0.5518(7) 0.1218(12) 0.5423(6) 0.062(5) Uiso 0.67(7) 1 d . . P D 2
N22 N 0.0575(5) 0.2861(5) 0.3037(3) 0.077(2) Uani 1 1 d . . . . .
N23 N 0.8198(4) 0.2045(3) 0.29823(18) 0.0552(16) Uani 1 1 d . . . . .
C1 C 0.2951(3) 0.7155(3) 0.41317(16) 0.0304(13) Uani 1 1 d . . . . .
C2 C 0.2281(3) 0.8369(3) 0.41137(15) 0.0285(12) Uani 1 1 d . . . . .
C3 C 0.0914(3) 0.7719(3) 0.41542(15) 0.0292(12) Uani 1 1 d . . . . .
C4 C 0.1605(3) 0.6494(3) 0.41985(16) 0.0327(14) Uani 1 1 d . . . . .
C5 C 0.4017(3) 0.6572(4) 0.4125(2) 0.0469(18) Uani 1 1 d . . . . .
H5 H 0.436394 0.623445 0.407062 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4129(3) 0.7107(4) 0.4331(2) 0.0417(16) Uani 1 1 d . . . . .
H6 H 0.456630 0.722002 0.445887 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3392(3) 0.8107(3) 0.45090(17) 0.0353(14) Uani 1 1 d . . . . .
H7A H 0.387506 0.832020 0.454006 0.042 Uiso 1 1 calc R U . . .
H7AB H 0.318179 0.803328 0.475870 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3014(4) 0.9229(3) 0.43060(16) 0.0339(14) Uani 1 1 d . . . . .
H8 H 0.340772 0.946055 0.441934 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2458(3) 0.9498(3) 0.41251(17) 0.0337(13) Uani 1 1 d . . . . .
H9 H 0.237946 0.995890 0.408285 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1377(3) 0.9163(3) 0.37693(15) 0.0264(12) Uani 1 1 d . . . . .
H10 H 0.109864 0.952233 0.389882 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0843(3) 0.8609(3) 0.36779(16) 0.0293(13) Uani 1 1 d . . . . .
H11 H 0.108(5) 0.823(4) 0.354(2) 0.06(2) Uiso 1 1 d . . . . .
C12 C -0.0162(3) 0.8275(4) 0.41276(18) 0.0363(14) Uani 1 1 d . . . . .
H12 H -0.051965 0.859475 0.405952 0.044 Uiso 1 1 calc R U . . .
C13 C -0.0248(3) 0.7774(4) 0.43683(18) 0.0374(15) Uani 1 1 d . . . . .
H13 H -0.067666 0.767140 0.450559 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0533(4) 0.6842(3) 0.45987(18) 0.0364(15) Uani 1 1 d . . . . .
H14A H 0.005614 0.663761 0.465955 0.044 Uiso 1 1 calc R U . . .
H14B H 0.077322 0.696812 0.483454 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0881(4) 0.5688(3) 0.44582(19) 0.0394(16) Uani 1 1 d . . . . .
H15 H 0.049603 0.548550 0.459447 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1421(4) 0.5376(3) 0.4281(2) 0.0403(15) Uani 1 1 d . . . . .
H16 H 0.149227 0.490892 0.426717 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2469(3) 0.5615(3) 0.38853(17) 0.0312(13) Uani 1 1 d . . . . .
H17 H 0.286(3) 0.531(3) 0.4052(16) 0.019(14) Uiso 1 1 d . . . . .
C18 C 0.2954(3) 0.6165(3) 0.37262(18) 0.0320(13) Uani 1 1 d . . . . .
H18 H 0.256(4) 0.640(4) 0.361(2) 0.04(2) Uiso 1 1 d . . . . .
C19 C 0.3525(3) 0.5892(4) 0.3463(2) 0.0401(16) Uani 1 1 d . . . . .
C20 C 0.3996(4) 0.5363(4) 0.3563(3) 0.066(3) Uani 1 1 d . . . . .
C21 C 0.4529(11) 0.5015(13) 0.3412(9) 0.056(7) Uiso 0.46(5) 1 d . . P E 1
H21A H 0.468182 0.510728 0.316570 0.068 Uiso 0.46(5) 1 calc R U P E 1
H21B H 0.476070 0.467135 0.354970 0.068 Uiso 0.46(5) 1 calc R U P E 1
C21' C 0.4512(7) 0.5213(9) 0.3258(6) 0.039(5) Uiso 0.54(5) 1 d . . P E 2
C22 C 0.4588(7) 0.5576(9) 0.2922(4) 0.055(5) Uiso 0.67(4) 1 d . . P F 1
H22A H 0.485335 0.544889 0.269664 0.082 Uiso 0.67(4) 1 calc R U P F 1
H22B H 0.430042 0.519770 0.301062 0.082 Uiso 0.67(4) 1 calc R U P F 1
H22C H 0.493804 0.570964 0.311373 0.082 Uiso 0.67(4) 1 calc R U P F 1
C22' C 0.4553(10) 0.5265(12) 0.3040(7) 0.031(7) Uiso 0.33(4) 1 d . . P E 2
H22' H 0.484684 0.498786 0.288759 0.037 Uiso 0.33(4) 1 calc R U P F 2
C23 C 0.4089(8) 0.6146(14) 0.2837(5) 0.049(6) Uiso 0.53(5) 1 d . . P F 1
H23 H 0.411946 0.642344 0.262454 0.059 Uiso 0.53(5) 1 calc R U P F 1
C23' C 0.4138(10) 0.5823(16) 0.2896(5) 0.047(6) Uiso 0.47(5) 1 d . . P E 2
H23' H 0.422540 0.595487 0.264742 0.056 Uiso 0.47(5) 1 calc R U P F 2
C24 C 0.3585(4) 0.6203(5) 0.3111(2) 0.058(2) Uani 1 1 d . . . . .
C25 C 0.1674(3) 0.9452(3) 0.34108(16) 0.0295(13) Uani 1 1 d . . . . .
C26 C 0.2110(4) 0.9076(4) 0.31825(17) 0.0412(16) Uani 1 1 d . . . . .
H26 H 0.225052 0.864148 0.325697 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2351(5) 0.9327(5) 0.2841(2) 0.057(2) Uani 1 1 d . . . . .
H27 H 0.265617 0.906627 0.268475 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2140(5) 0.9954(5) 0.2735(2) 0.063(3) Uani 1 1 d . . . . .
H28 H 0.228965 1.012557 0.250131 0.075 Uiso 1 1 calc R U . . .
C29 C 0.1721(4) 1.0328(5) 0.2961(3) 0.065(3) Uani 1 1 d . . . . .
H29 H 0.158128 1.076137 0.288464 0.078 Uiso 1 1 calc R U . . .
C30 C 0.0215(3) 0.8874(3) 0.34395(16) 0.0308(13) Uani 1 1 d . . . . .
C31 C 0.1488(4) 1.0093(4) 0.3304(2) 0.0495(19) Uani 1 1 d . . . . .
H31 H 0.120534 1.036788 0.346369 0.059 Uiso 1 1 calc R U . . .
C32 C -0.0158(3) 0.9445(4) 0.35321(18) 0.0357(14) Uani 1 1 d . . . . .
H32 H -0.001096 0.969447 0.374312 0.043 Uiso 1 1 calc R U . . .
C33 C -0.0751(4) 0.9662(4) 0.33186(19) 0.0404(16) Uani 1 1 d . . . . .
H33 H -0.101120 1.005352 0.338398 0.048 Uiso 1 1 calc R U . . .
C34 C -0.0953(4) 0.9290(4) 0.3007(2) 0.0446(17) Uani 1 1 d . . . . .
H34 H -0.135525 0.943013 0.285947 0.053 Uiso 1 1 calc R U . . .
C35 C -0.0576(4) 0.8724(4) 0.29118(19) 0.0456(17) Uani 1 1 d . . . . .
H35 H -0.071986 0.847413 0.270043 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0019(4) 0.8515(4) 0.31254(17) 0.0374(15) Uani 1 1 d . . . . .
H36 H 0.028697 0.812960 0.305651 0.045 Uiso 1 1 calc R U . . .
C37 C 0.2151(3) 0.5208(3) 0.35751(17) 0.0319(13) Uani 1 1 d . . . . .
C38 C 0.1594(3) 0.5466(4) 0.33470(19) 0.0386(15) Uani 1 1 d . . . . .
H38 H 0.140805 0.590003 0.339061 0.046 Uiso 1 1 calc R U . . .
C39 C 0.1315(4) 0.5085(4) 0.3058(2) 0.0470(19) Uani 1 1 d . . . . .
H39 H 0.094177 0.525937 0.290316 0.056 Uiso 1 1 calc R U . . .
C40 C 0.1580(5) 0.4456(4) 0.2996(2) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.138093 0.419521 0.280152 0.062 Uiso 1 1 calc R U . . .
C41 C 0.2131(4) 0.4197(4) 0.32133(19) 0.0474(17) Uani 1 1 d . . . . .
H41 H 0.231775 0.376511 0.316501 0.057 Uiso 1 1 calc R U . . .
C42 C 0.2412(4) 0.4574(4) 0.35033(18) 0.0373(15) Uani 1 1 d . . . . .
H42 H 0.278884 0.439470 0.365455 0.045 Uiso 1 1 calc R U . . .
C43 C 0.1776(3) 0.7282(3) 0.32814(15) 0.0281(12) Uani 1 1 d . . . . .
C44 C 0.1648(4) 0.7178(4) 0.28862(17) 0.0424(16) Uani 1 1 d . . . . .
H44A H 0.167132 0.760545 0.275645 0.064 Uiso 1 1 calc R U . . .
H44B H 0.116472 0.697929 0.285004 0.064 Uiso 1 1 calc R U . . .
H44C H 0.202324 0.687943 0.278659 0.064 Uiso 1 1 calc R U . . .
C45 C 0.1978(4) 0.7530(4) 0.49750(17) 0.0380(14) Uani 1 1 d . . . . .
C46 C 0.1982(5) 0.7578(4) 0.53777(18) 0.054(2) Uani 1 1 d . . . . .
H46A H 0.227582 0.796180 0.545353 0.082 Uiso 1 1 calc R U . . .
H46B H 0.219343 0.717181 0.548281 0.082 Uiso 1 1 calc R U . . .
H46C H 0.148067 0.763181 0.546798 0.082 Uiso 1 1 calc R U . . .
C47 C 0.7787(3) 0.2968(3) 0.41319(16) 0.0292(12) Uani 1 1 d . . . . .
C48 C 0.6341(3) 0.3448(3) 0.41440(17) 0.0340(14) Uani 1 1 d . . . . .
C49 C 0.5794(3) 0.2178(3) 0.41404(16) 0.0299(13) Uani 1 1 d . . . . .
C50 C 0.7224(3) 0.1714(3) 0.40607(16) 0.0293(12) Uani 1 1 d . . . . .
C51 C 0.8940(3) 0.3022(4) 0.43783(17) 0.0360(15) Uani 1 1 d . . . . .
H51 H 0.937634 0.289077 0.450123 0.043 Uiso 1 1 calc R U . . .
C52 C 0.8797(3) 0.3619(4) 0.42370(17) 0.0363(15) Uani 1 1 d . . . . .
H52 H 0.910784 0.399730 0.424267 0.044 Uiso 1 1 calc R U . . .
C53 C 0.7880(3) 0.4154(3) 0.38515(17) 0.0336(13) Uani 1 1 d . . . . .
H53 H 0.794261 0.456216 0.400662 0.040 Uiso 1 1 calc R U . . .
C54 C 0.7084(4) 0.4146(3) 0.37098(17) 0.0351(14) Uani 1 1 d . . . . .
H1 H 0.703(3) 0.383(3) 0.3550(18) 0.027(16) Uiso 1 1 d . . . . .
C55 C 0.6077(4) 0.4570(3) 0.41444(19) 0.0410(15) Uani 1 1 d . . . . .
H55 H 0.610674 0.503112 0.409036 0.049 Uiso 1 1 calc R U . . .
C56 C 0.5595(4) 0.4269(3) 0.43680(19) 0.0417(16) Uani 1 1 d . . . . .
H56 H 0.521606 0.447870 0.450498 0.050 Uiso 1 1 calc R U . . .
C57 C 0.5349(3) 0.3096(3) 0.45682(19) 0.0371(15) Uani 1 1 d . . . . .
H57A H 0.485688 0.327260 0.462567 0.045 Uiso 1 1 calc R U . . .
H57B H 0.560162 0.300758 0.480592 0.045 Uiso 1 1 calc R U . . .
C58 C 0.4663(3) 0.2081(4) 0.44144(17) 0.0374(15) Uani 1 1 d . . . . .
H58 H 0.424399 0.218801 0.455801 0.045 Uiso 1 1 calc R U . . .
C59 C 0.4780(3) 0.1523(4) 0.42235(17) 0.0377(15) Uani 1 1 d . . . . .
H59 H 0.445889 0.115264 0.420748 0.045 Uiso 1 1 calc R U . . .
C60 C 0.5668(3) 0.1037(3) 0.37908(17) 0.0331(14) Uani 1 1 d . . . . .
H60 H 0.565586 0.060986 0.393246 0.040 Uiso 1 1 calc R U . . .
C61 C 0.6425(3) 0.1106(3) 0.36146(16) 0.0311(13) Uani 1 1 d . . . . .
H61 H 0.639(3) 0.158(3) 0.3472(13) 0.005(11) Uiso 1 1 d . . . . .
C62 C 0.7484(4) 0.0602(3) 0.39782(18) 0.0383(15) Uani 1 1 d . . . . .
H62 H 0.744118 0.015506 0.389640 0.046 Uiso 1 1 calc R U . . .
C63 C 0.8003(3) 0.0855(3) 0.42008(19) 0.0384(15) Uani 1 1 d . . . . .
H63 H 0.840426 0.062118 0.430540 0.046 Uiso 1 1 calc R U . . .
C64 C 0.8275(3) 0.1968(3) 0.44744(16) 0.0320(13) Uani 1 1 d . . . . .
H64A H 0.877286 0.178237 0.450497 0.038 Uiso 1 1 calc R U . . .
H64B H 0.805108 0.200321 0.472341 0.038 Uiso 1 1 calc R U . . .
C65 C 0.8392(4) 0.4214(4) 0.35213(17) 0.0377(15) Uani 1 1 d . . . . .
C66 C 0.8820(5) 0.4758(4) 0.3477(2) 0.0507(19) Uani 1 1 d . . . . .
H66 H 0.880771 0.510039 0.365814 0.061 Uiso 1 1 calc R U . . .
C67 C 0.9284(5) 0.4825(5) 0.3166(2) 0.059(2) Uani 1 1 d . . . . .
H67 H 0.956499 0.521749 0.313124 0.071 Uiso 1 1 calc R U . . .
C68 C 0.9322(5) 0.4306(4) 0.2912(2) 0.0524(19) Uani 1 1 d . . . . .
H68 H 0.964778 0.433335 0.270739 0.063 Uiso 1 1 calc R U . . .
C69 C 0.8888(4) 0.3755(4) 0.29563(19) 0.0472(18) Uani 1 1 d . . . . .
H69 H 0.890031 0.340746 0.277801 0.057 Uiso 1 1 calc R U . . .
C70 C 0.8432(4) 0.3708(4) 0.32633(18) 0.0384(15) Uani 1 1 d . . . . .
H70 H 0.814290 0.332023 0.329646 0.046 Uiso 1 1 calc R U . . .
C71 C 0.6921(4) 0.4755(3) 0.34786(19) 0.0387(15) Uani 1 1 d . . . . .
C72 C 0.7122(6) 0.5400(4) 0.3580(2) 0.063(2) Uani 1 1 d . . . . .
H72 H 0.734830 0.547224 0.381348 0.075 Uiso 1 1 calc R U . . .
C73 C 0.7003(5) 0.5920(4) 0.3354(3) 0.064(2) Uani 1 1 d . . . . .
H73 H 0.715538 0.635108 0.342915 0.077 Uiso 1 1 calc R U . . .
C74 C 0.6663(4) 0.5842(4) 0.3015(2) 0.0527(19) Uani 1 1 d . . . . .
H74 H 0.658544 0.621200 0.285649 0.063 Uiso 1 1 calc R U . . .
C75 C 0.6438(4) 0.5215(4) 0.29122(19) 0.0447(17) Uani 1 1 d . . . . .
H75 H 0.619866 0.515160 0.268123 0.054 Uiso 1 1 calc R U . . .
C76 C 0.6560(3) 0.4676(3) 0.31437(17) 0.0341(14) Uani 1 1 d . . . . .
H76 H 0.639424 0.424796 0.307185 0.041 Uiso 1 1 calc R U . . .
C77 C 0.5076(4) 0.1011(4) 0.34976(18) 0.0383(15) Uani 1 1 d . . . . .
C78 C 0.4977(4) 0.1511(4) 0.32470(18) 0.0458(18) Uani 1 1 d . . . . .
H78 H 0.530421 0.187762 0.324586 0.055 Uiso 1 1 calc R U . . .
C79 C 0.4398(5) 0.1491(5) 0.2990(2) 0.058(2) Uani 1 1 d . . . . .
H79 H 0.433708 0.184192 0.281634 0.070 Uiso 1 1 calc R U . . .
C80 C 0.3930(5) 0.0973(5) 0.2992(2) 0.065(3) Uani 1 1 d . . . . .
H80 H 0.353676 0.096563 0.282003 0.078 Uiso 1 1 calc R U . . .
C81 C 0.4014(5) 0.0449(5) 0.3240(3) 0.066(3) Uani 1 1 d . . . . .
H81 H 0.368772 0.008188 0.323837 0.080 Uiso 1 1 calc R U . . .
C82 C 0.4584(5) 0.0481(4) 0.3490(2) 0.053(2) Uani 1 1 d . . . . .
H82 H 0.464418 0.012885 0.366271 0.064 Uiso 1 1 calc R U . . .
C83 C 0.6584(3) 0.0577(3) 0.33297(17) 0.0335(14) Uani 1 1 d . . . . .
C84 C 0.6388(4) -0.0099(4) 0.3381(2) 0.0514(19) Uani 1 1 d . . . . .
H84 H 0.611936 -0.022997 0.359419 0.062 Uiso 1 1 calc R U . . .
C85 C 0.6589(4) -0.0566(4) 0.3119(3) 0.058(2) Uani 1 1 d . . . . .
H85 H 0.645643 -0.101837 0.315351 0.069 Uiso 1 1 calc R U . . .
C86 C 0.6979(4) -0.0383(4) 0.2809(2) 0.052(2) Uani 1 1 d . . . . .
H86 H 0.711110 -0.071014 0.263134 0.062 Uiso 1 1 calc R U . . .
C87 C 0.7182(4) 0.0274(5) 0.2754(2) 0.054(2) Uani 1 1 d . . . . .
H87 H 0.744742 0.039950 0.253853 0.065 Uiso 1 1 calc R U . . .
C88 C 0.6991(4) 0.0744(4) 0.30172(18) 0.0386(15) Uani 1 1 d . . . . .
H88 H 0.714201 0.119220 0.298371 0.046 Uiso 1 1 calc R U . . .
C89 C 0.6661(4) 0.2687(3) 0.32509(18) 0.0366(14) Uani 1 1 d . . . . .
C90 C 0.6599(6) 0.2738(4) 0.2846(2) 0.059(2) Uani 1 1 d . . . . .
H90A H 0.706134 0.290204 0.274287 0.089 Uiso 1 1 calc R U . . .
H90B H 0.620520 0.304792 0.278229 0.089 Uiso 1 1 calc R U . . .
H90C H 0.649038 0.229967 0.274163 0.089 Uiso 1 1 calc R U . . .
C91 C 0.6847(3) 0.2495(3) 0.49442(16) 0.0326(13) Uani 1 1 d . . . . .
C92 C 0.6875(4) 0.2466(4) 0.53472(18) 0.0473(17) Uani 1 1 d . . . . .
H92A H 0.697459 0.200874 0.542597 0.071 Uiso 1 1 calc R U . . .
H92B H 0.640534 0.261096 0.544961 0.071 Uiso 1 1 calc R U . . .
H92C H 0.726425 0.275883 0.543742 0.071 Uiso 1 1 calc R U . . .
C93 C 0.2459(6) 0.1998(6) 0.3406(3) 0.079(3) Uani 1 1 d . . . . .
H93A H 0.259602 0.153567 0.334336 0.095 Uiso 1 1 calc R U . . .
H93B H 0.193201 0.200784 0.346710 0.095 Uiso 1 1 calc R U . . .
C94 C 0.2900(8) 0.2237(8) 0.3732(3) 0.109(5) Uani 1 1 d . . . . .
H94A H 0.340192 0.232835 0.365167 0.164 Uiso 1 1 calc R U . . .
H94B H 0.290429 0.189366 0.392434 0.164 Uiso 1 1 calc R U . . .
H94C H 0.268116 0.264414 0.383088 0.164 Uiso 1 1 calc R U . . .
C95 C 0.2242(5) 0.2191(5) 0.2773(3) 0.068(2) Uani 1 1 d . . . . .
H95A H 0.171223 0.214680 0.282316 0.082 Uiso 1 1 calc R U . . .
H95B H 0.243445 0.174803 0.270533 0.082 Uiso 1 1 calc R U . . .
C96 C 0.2357(7) 0.2652(6) 0.2469(3) 0.086(3) Uani 1 1 d . . . . .
H96A H 0.287983 0.274531 0.244388 0.129 Uiso 1 1 calc R U . . .
H96B H 0.209363 0.306651 0.251896 0.129 Uiso 1 1 calc R U . . .
H96C H 0.217367 0.245456 0.223843 0.129 Uiso 1 1 calc R U . . .
C97 C -0.0550(4) 0.6660(4) 0.3221(2) 0.0490(18) Uani 1 1 d . . . . .
H97A H -0.099885 0.638595 0.323410 0.059 Uiso 1 1 calc R U . . .
H97B H -0.069252 0.712221 0.316103 0.059 Uiso 1 1 calc R U . . .
C98 C -0.0155(5) 0.6640(5) 0.3587(2) 0.064(2) Uani 1 1 d . . . . .
H98A H 0.003731 0.619202 0.362930 0.096 Uiso 1 1 calc R U . . .
H98B H -0.049377 0.675736 0.378674 0.096 Uiso 1 1 calc R U . . .
H98C H 0.025058 0.695873 0.358268 0.096 Uiso 1 1 calc R U . . .
C99 C -0.0424(5) 0.6424(5) 0.2586(2) 0.064(2) Uani 1 1 d . . . . .
H99A H -0.047905 0.688912 0.250211 0.077 Uiso 1 1 calc R U . . .
H99B H -0.091552 0.622101 0.260280 0.077 Uiso 1 1 calc R U . . .
C100 C 0.0041(5) 0.6042(5) 0.2315(2) 0.065(3) Uani 1 1 d . . . . .
H10A H -0.015013 0.610431 0.206383 0.098 Uiso 1 1 calc R U . . .
H10B H 0.002963 0.556802 0.237860 0.098 Uiso 1 1 calc R U . . .
H10C H 0.054532 0.620365 0.232714 0.098 Uiso 1 1 calc R U . . .
C101 C -0.1835(6) 0.9051(5) 0.4518(3) 0.081(3) Uani 1 1 d . . . . .
H10D H -0.233362 0.924000 0.453224 0.097 Uiso 1 1 calc R U . . .
H10E H -0.150403 0.939657 0.441876 0.097 Uiso 1 1 calc R U . . .
C102 C -0.1586(8) 0.8849(6) 0.4900(3) 0.096(4) Uani 1 1 d . . . . .
H10F H -0.194482 0.854497 0.500968 0.144 Uiso 1 1 calc R U . . .
H10G H -0.154001 0.924479 0.505695 0.144 Uiso 1 1 calc R U . . .
H10H H -0.111138 0.862560 0.488304 0.144 Uiso 1 1 calc R U . . .
C103 C -0.2109(5) 0.8647(6) 0.3932(3) 0.088(4) Uani 1 1 d . . . . .
H10I H -0.181403 0.900275 0.381563 0.105 Uiso 1 1 calc R U . . .
H10J H -0.261979 0.880605 0.395259 0.105 Uiso 1 1 calc R U . . .
C104 C -0.2083(7) 0.8035(7) 0.3698(3) 0.096(4) Uani 1 1 d . . . . .
H10K H -0.233740 0.811746 0.346293 0.144 Uiso 1 1 calc R U . . .
H10L H -0.232231 0.766831 0.382912 0.144 Uiso 1 1 calc R U . . .
H10M H -0.157302 0.791782 0.364752 0.144 Uiso 1 1 calc R U . . .
C01 C 0.9354(8) 0.1574(7) 0.6759(4) 0.038(6) Uiso 0.54(4) 1 d . . P G 1
H01A H 0.907538 0.198036 0.682179 0.046 Uiso 0.54(4) 1 calc R U P G 1
H01B H 0.900434 0.120034 0.674134 0.046 Uiso 0.54(4) 1 calc R U P G 1
C01' C 0.888(4) 0.164(3) 0.6765(15) 0.18(2) Uiso 0.46(4) 1 d . . P G 2
C106 C 0.9718(9) 0.1667(7) 0.6395(3) 0.107(4) Uani 1 1 d . . . . .
H10N H 0.992337 0.124309 0.631114 0.160 Uiso 1 1 calc R U . G 1
H10O H 1.011132 0.199512 0.641946 0.160 Uiso 1 1 calc R U . G 1
H10P H 0.936048 0.182551 0.621256 0.160 Uiso 1 1 calc R U . G 1
C107 C 0.9520(7) 0.1229(7) 0.7374(3) 0.096(4) Uani 1 1 d . . . . .
H10Q H 0.923176 0.081998 0.732936 0.116 Uiso 1 1 calc R U . . .
H10R H 0.918483 0.157647 0.746794 0.116 Uiso 1 1 calc R U . . .
C108 C 1.0100(7) 0.1095(8) 0.7652(3) 0.104(4) Uani 1 1 d . . . . .
H10S H 1.044256 0.076507 0.755301 0.156 Uiso 1 1 calc R U . . .
H10T H 0.987799 0.092372 0.788018 0.156 Uiso 1 1 calc R U . . .
H10U H 1.036350 0.150762 0.770676 0.156 Uiso 1 1 calc R U . . .
C109 C 0.5780(4) 0.1017(5) 0.5147(2) 0.055(2) Uani 1 1 d . . . . .
C110 C 0.6139(5) 0.0683(4) 0.4836(2) 0.0512(19) Uani 1 1 d . . . . .
H11A H 0.579778 0.036742 0.472236 0.077 Uiso 1 1 calc R U . . .
H11B H 0.657007 0.044344 0.492621 0.077 Uiso 1 1 calc R U . . .
H11C H 0.628834 0.101351 0.465176 0.077 Uiso 1 1 calc R U . . .
C111 C 0.0593(6) 0.3095(5) 0.3320(3) 0.071(3) Uani 1 1 d . . . . .
C02 C 0.069(2) 0.318(3) 0.3709(10) 0.131(13) Uiso 0.52(7) 1 d . . P H 1
H02A H 0.098727 0.281584 0.380687 0.197 Uiso 0.52(7) 1 calc R U P H 1
H02B H 0.021629 0.318842 0.383215 0.197 Uiso 0.52(7) 1 calc R U P H 1
H02C H 0.094550 0.360458 0.375421 0.197 Uiso 0.52(7) 1 calc R U P H 1
C02' C 0.0560(11) 0.3478(14) 0.3660(5) 0.052(8) Uiso 0.48(7) 1 d . . P H 2
H02D H 0.033127 0.390163 0.366171 0.062 Uiso 0.48(7) 1 calc R U P H 2
H02E H 0.076693 0.330466 0.388162 0.062 Uiso 0.48(7) 1 calc R U P H 2
C113 C 0.8604(4) 0.1980(4) 0.3215(2) 0.0443(17) Uani 1 1 d . . . I 2
C114 C 0.9124(5) 0.1908(5) 0.3517(2) 0.057(2) Uani 1 1 d . . . I 2
H11D H 0.906463 0.147072 0.363203 0.085 Uiso 1 1 calc R U . I 2
H11E H 0.903706 0.225560 0.370212 0.085 Uiso 1 1 calc R U . I 2
H11F H 0.962253 0.195067 0.341975 0.085 Uiso 1 1 calc R U . I 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N9 1.900(5) . ?
Fe1 C1 1.943(6) . ?
Fe1 N10 1.943(5) . ?
Fe1 C3 1.957(6) . ?
Fe1 C2 1.993(6) . ?
Fe1 C4 1.997(7) . ?
Fe2 N19 1.903(5) . ?
Fe2 C50 1.923(6) . ?
Fe2 N20 1.932(5) . ?
Fe2 C48 1.937(7) . ?
Fe2 C49 1.992(6) . ?
Fe2 C47 2.001(6) . ?
P1 F6' 1.531(14) . ?
P1 F5 1.562(5) . ?
P1 F2 1.568(7) . ?
P1 F1 1.575(7) . ?
P1 F3 1.590(6) . ?
P1 F4 1.601(7) . ?
P1 F6 1.679(10) . ?
P2 F7 1.517(6) . ?
P2 F12 1.537(10) . ?
P2 F8 1.551(6) . ?
P2 F9' 1.556(10) . ?
P2 F10 1.577(14) . ?
P2 F10' 1.586(11) . ?
P2 F9 1.607(12) . ?
P2 F11 1.620(5) . ?
P2 F12' 1.621(10) . ?
P3 F16' 1.526(10) . ?
P3 F17 1.587(6) . ?
P3 F14 1.588(11) . ?
P3 F13 1.596(5) . ?
P3 F18 1.596(5) . ?
P3 F15 1.599(5) . ?
P3 F14' 1.641(9) . ?
P3 F16 1.683(9) . ?
P4 F19 1.557(9) . ?
P4 F22 1.563(6) . ?
P4 F20 1.565(15) . ?
P4 F24 1.582(6) . ?
P4 F23 1.585(6) . ?
P4 F21 1.612(5) . ?
P4 F20' 1.642(9) . ?
P4 F19' 1.735(15) . ?
O1 C95 1.426(10) . ?
O1 C93 1.429(12) . ?
O2 C97 1.421(9) . ?
O2 C99 1.437(8) . ?
O3 C101 1.393(13) . ?
O3 C103 1.396(11) . ?
O4 C01 1.370(15) . ?
O4 C107 1.435(13) . ?
N1 C1 1.368(8) . ?
N1 C5 1.401(8) . ?
N1 C18 1.459(8) . ?
N2 C1 1.356(8) . ?
N2 C6 1.391(8) . ?
N2 C7 1.451(9) . ?
N3 C2 1.383(7) . ?
N3 C8 1.383(9) . ?
N3 C7 1.460(8) . ?
N4 C2 1.381(8) . ?
N4 C9 1.392(8) . ?
N4 C10 1.489(7) . ?
N5 C3 1.355(8) . ?
N5 C12 1.402(7) . ?
N5 C11 1.466(7) . ?
N6 C3 1.350(8) . ?
N6 C13 1.389(8) . ?
N6 C14 1.451(8) . ?
N7 C15 1.372(9) . ?
N7 C4 1.384(8) . ?
N7 C14 1.460(8) . ?
N8 C4 1.385(8) . ?
N8 C16 1.387(8) . ?
N8 C17 1.489(7) . ?
N9 C43 1.157(7) . ?
N10 C45 1.143(8) . ?
N11 C47 1.369(7) . ?
N11 C51 1.399(8) . ?
N11 C64 1.450(8) . ?
N12 C47 1.375(8) . ?
N12 C52 1.406(8) . ?
N12 C53 1.465(8) . ?
N13 C48 1.377(9) . ?
N13 C55 1.403(8) . ?
N13 C54 1.485(9) . ?
N14 C48 1.363(8) . ?
N14 C56 1.410(9) . ?
N14 C57 1.432(9) . ?
N15 C49 1.373(7) . ?
N15 C58 1.382(8) . ?
N15 C57 1.468(8) . ?
N16 C49 1.375(8) . ?
N16 C59 1.414(8) . ?
N16 C60 1.489(8) . ?
N17 C50 1.369(8) . ?
N17 C62 1.405(8) . ?
N17 C61 1.475(7) . ?
N18 C50 1.377(8) . ?
N18 C63 1.378(9) . ?
N18 C64 1.450(8) . ?
N19 C89 1.137(8) . ?
N20 C91 1.158(8) . ?
N21 C109 1.15(3) . ?
N21' C109 1.176(17) . ?
N22 C111 1.123(12) . ?
N23 C113 1.128(10) . ?
C5 C6 1.325(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.325(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C25 1.517(8) . ?
C10 C11 1.519(8) . ?
C10 H10 1.0000 . ?
C11 C30 1.530(8) . ?
C11 H11 1.00(9) . ?
C12 C13 1.339(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.333(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C37 1.503(9) . ?
C17 C18 1.530(9) . ?
C17 H17 1.12(6) . ?
C18 C19 1.515(8) . ?
C18 H18 0.96(8) . ?
C19 C24 1.418(12) . ?
C19 C20 1.418(11) . ?
C20 C21 1.32(2) . ?
C20 C21' 1.482(19) . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?
C21' C22' 0.80(2) . ?
C21' C23' 1.92(4) . ?
C22 C23 1.50(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22' C23' 1.45(4) . ?
C22' H22' 0.9500 . ?
C23 C24 1.357(16) . ?
C23 H23 0.9500 . ?
C23' C24 1.49(2) . ?
C23' H23' 0.9500 . ?
C25 C26 1.374(9) . ?
C25 C31 1.389(10) . ?
C26 C27 1.402(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.349(14) . ?
C28 H28 0.9500 . ?
C29 C31 1.391(11) . ?
C29 H29 0.9500 . ?
C30 C32 1.377(9) . ?
C30 C36 1.392(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.388(10) . ?
C37 C38 1.409(9) . ?
C38 C39 1.391(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.459(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.455(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.331(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C65 1.520(9) . ?
C53 C54 1.544(9) . ?
C53 H53 1.0000 . ?
C54 C71 1.512(9) . ?
C54 H1 0.87(7) . ?
C55 C56 1.341(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.334(10) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C77 1.515(8) . ?
C60 C61 1.530(8) . ?
C60 H60 1.0000 . ?
C61 C83 1.508(9) . ?
C61 H61 1.09(5) . ?
C62 C63 1.344(10) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.355(10) . ?
C65 C70 1.382(10) . ?
C66 C67 1.413(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.373(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.390(10) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.385(9) . ?
C71 C72 1.397(10) . ?
C72 C73 1.345(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.378(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.386(10) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.364(11) . ?
C77 C82 1.396(11) . ?
C78 C79 1.408(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.349(13) . ?
C79 H79 0.9500 . ?
C80 C81 1.392(14) . ?
C80 H80 0.9500 . ?
C81 C82 1.379(11) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C88 1.392(9) . ?
C83 C84 1.419(10) . ?
C84 C85 1.382(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.376(12) . ?
C85 H85 0.9500 . ?
C86 C87 1.388(13) . ?
C86 H86 0.9500 . ?
C87 C88 1.385(10) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.469(9) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.455(8) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.503(16) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.452(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.505(11) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.506(13) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.506(16) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C103 C104 1.494(17) . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C01 C106 1.484(17) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C01' C106 2.04(7) . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C107 C108 1.486(16) . ?
C107 H10Q 0.9900 . ?
C107 H10R 0.9900 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C110 1.462(12) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C02 1.42(4) . ?
C111 C02' 1.45(2) . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C02' H02D 0.9500 . ?
C02' H02E 0.9500 . ?
C113 C114 1.453(11) . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Fe1 C1 94.0(2) . . ?
N9 Fe1 N10 177.4(2) . . ?
C1 Fe1 N10 88.0(2) . . ?
N9 Fe1 C3 90.6(2) . . ?
C1 Fe1 C3 175.4(2) . . ?
N10 Fe1 C3 87.4(2) . . ?
N9 Fe1 C2 95.3(2) . . ?
C1 Fe1 C2 87.9(2) . . ?
N10 Fe1 C2 86.5(2) . . ?
C3 Fe1 C2 91.3(2) . . ?
N9 Fe1 C4 92.0(2) . . ?
C1 Fe1 C4 91.0(3) . . ?
N10 Fe1 C4 86.3(2) . . ?
C3 Fe1 C4 89.2(2) . . ?
C2 Fe1 C4 172.7(2) . . ?
N19 Fe2 C50 91.9(2) . . ?
N19 Fe2 N20 178.7(2) . . ?
C50 Fe2 N20 89.0(2) . . ?
N19 Fe2 C48 90.9(2) . . ?
C50 Fe2 C48 177.2(3) . . ?
N20 Fe2 C48 88.2(2) . . ?
N19 Fe2 C49 93.9(2) . . ?
C50 Fe2 C49 91.0(2) . . ?
N20 Fe2 C49 85.1(2) . . ?
C48 Fe2 C49 88.6(3) . . ?
N19 Fe2 C47 95.8(2) . . ?
C50 Fe2 C47 88.5(2) . . ?
N20 Fe2 C47 85.1(2) . . ?
C48 Fe2 C47 91.4(3) . . ?
C49 Fe2 C47 170.2(2) . . ?
F6' P1 F5 104.4(7) . . ?
F6' P1 F2 76.1(8) . . ?
F5 P1 F2 177.2(5) . . ?
F6' P1 F1 100.0(6) . . ?
F5 P1 F1 92.1(4) . . ?
F2 P1 F1 90.5(5) . . ?
F6' P1 F3 162.7(8) . . ?
F5 P1 F3 89.5(3) . . ?
F2 P1 F3 89.6(5) . . ?
F1 P1 F3 89.7(4) . . ?
F6' P1 F4 81.0(6) . . ?
F5 P1 F4 87.2(4) . . ?
F2 P1 F4 90.2(5) . . ?
F1 P1 F4 179.0(4) . . ?
F3 P1 F4 89.5(5) . . ?
F5 P1 F6 80.6(5) . . ?
F2 P1 F6 100.7(6) . . ?
F1 P1 F6 84.8(4) . . ?
F3 P1 F6 168.4(5) . . ?
F4 P1 F6 95.9(5) . . ?
F7 P2 F12 106.8(7) . . ?
F7 P2 F8 87.0(6) . . ?
F12 P2 F8 166.2(7) . . ?
F7 P2 F9' 86.2(6) . . ?
F8 P2 F9' 91.6(5) . . ?
F7 P2 F10 156.6(8) . . ?
F12 P2 F10 93.0(7) . . ?
F8 P2 F10 73.4(8) . . ?
F7 P2 F10' 170.6(7) . . ?
F8 P2 F10' 102.4(7) . . ?
F9' P2 F10' 94.5(6) . . ?
F7 P2 F9 105.4(7) . . ?
F12 P2 F9 92.3(5) . . ?
F8 P2 F9 84.4(5) . . ?
F10 P2 F9 85.5(7) . . ?
F7 P2 F11 87.7(5) . . ?
F12 P2 F11 88.5(4) . . ?
F8 P2 F11 91.4(4) . . ?
F9' P2 F11 173.0(6) . . ?
F10 P2 F11 80.4(6) . . ?
F10' P2 F11 91.0(5) . . ?
F9 P2 F11 166.0(6) . . ?
F7 P2 F12' 82.5(6) . . ?
F8 P2 F12' 169.5(6) . . ?
F9' P2 F12' 87.9(5) . . ?
F10' P2 F12' 88.1(6) . . ?
F11 P2 F12' 88.0(4) . . ?
F16' P3 F17 92.3(5) . . ?
F17 P3 F14 83.4(5) . . ?
F16' P3 F13 168.1(6) . . ?
F17 P3 F13 91.0(4) . . ?
F14 P3 F13 104.6(5) . . ?
F16' P3 F18 103.4(6) . . ?
F17 P3 F18 88.9(3) . . ?
F14 P3 F18 165.3(5) . . ?
F13 P3 F18 88.0(3) . . ?
F16' P3 F15 88.3(4) . . ?
F17 P3 F15 179.2(3) . . ?
F14 P3 F15 97.4(5) . . ?
F13 P3 F15 88.5(3) . . ?
F18 P3 F15 90.4(3) . . ?
F16' P3 F14' 87.8(6) . . ?
F17 P3 F14' 96.3(4) . . ?
F13 P3 F14' 80.5(4) . . ?
F18 P3 F14' 167.5(4) . . ?
F15 P3 F14' 84.2(4) . . ?
F17 P3 F16 90.4(4) . . ?
F14 P3 F16 88.2(5) . . ?
F13 P3 F16 167.2(5) . . ?
F18 P3 F16 79.3(4) . . ?
F15 P3 F16 90.0(3) . . ?
F19 P4 F22 169.6(4) . . ?
F19 P4 F20 72.4(7) . . ?
F22 P4 F20 101.9(7) . . ?
F19 P4 F24 82.0(5) . . ?
F22 P4 F24 90.4(4) . . ?
F20 P4 F24 98.2(7) . . ?
F19 P4 F23 98.7(4) . . ?
F22 P4 F23 88.2(4) . . ?
F20 P4 F23 167.2(7) . . ?
F24 P4 F23 89.4(4) . . ?
F19 P4 F21 98.7(4) . . ?
F22 P4 F21 88.8(3) . . ?
F20 P4 F21 82.0(6) . . ?
F24 P4 F21 179.2(4) . . ?
F23 P4 F21 90.6(3) . . ?
F22 P4 F20' 80.6(5) . . ?
F24 P4 F20' 86.7(4) . . ?
F23 P4 F20' 168.1(5) . . ?
F21 P4 F20' 93.3(4) . . ?
F22 P4 F19' 157.1(6) . . ?
F24 P4 F19' 104.9(6) . . ?
F23 P4 F19' 75.2(5) . . ?
F21 P4 F19' 75.9(5) . . ?
F20' P4 F19' 116.7(7) . . ?
C95 O1 C93 110.6(8) . . ?
C97 O2 C99 110.5(6) . . ?
C101 O3 C103 112.7(8) . . ?
C01 O4 C107 113.3(10) . . ?
C1 N1 C5 110.7(5) . . ?
C1 N1 C18 121.9(5) . . ?
C5 N1 C18 126.6(5) . . ?
C1 N2 C6 111.9(5) . . ?
C1 N2 C7 124.4(5) . . ?
C6 N2 C7 123.8(5) . . ?
C2 N3 C8 112.3(5) . . ?
C2 N3 C7 126.4(6) . . ?
C8 N3 C7 120.9(5) . . ?
C2 N4 C9 111.8(5) . . ?
C2 N4 C10 131.3(5) . . ?
C9 N4 C10 116.6(5) . . ?
C3 N5 C12 110.6(5) . . ?
C3 N5 C11 123.4(5) . . ?
C12 N5 C11 124.9(5) . . ?
C3 N6 C13 111.7(5) . . ?
C3 N6 C14 124.9(5) . . ?
C13 N6 C14 123.4(5) . . ?
C15 N7 C4 112.8(5) . . ?
C15 N7 C14 120.7(5) . . ?
C4 N7 C14 126.0(6) . . ?
C4 N8 C16 111.8(5) . . ?
C4 N8 C17 132.1(5) . . ?
C16 N8 C17 116.0(5) . . ?
C43 N9 Fe1 176.9(5) . . ?
C45 N10 Fe1 178.4(5) . . ?
C47 N11 C51 111.9(5) . . ?
C47 N11 C64 127.2(5) . . ?
C51 N11 C64 120.2(5) . . ?
C47 N12 C52 111.4(5) . . ?
C47 N12 C53 132.3(5) . . ?
C52 N12 C53 115.7(5) . . ?
C48 N13 C55 112.2(6) . . ?
C48 N13 C54 122.1(5) . . ?
C55 N13 C54 125.2(6) . . ?
C48 N14 C56 111.3(6) . . ?
C48 N14 C57 124.8(5) . . ?
C56 N14 C57 123.9(6) . . ?
C49 N15 C58 113.4(5) . . ?
C49 N15 C57 126.8(5) . . ?
C58 N15 C57 119.4(5) . . ?
C49 N16 C59 110.9(5) . . ?
C49 N16 C60 133.3(5) . . ?
C59 N16 C60 115.6(5) . . ?
C50 N17 C62 112.5(5) . . ?
C50 N17 C61 122.5(5) . . ?
C62 N17 C61 124.6(5) . . ?
C50 N18 C63 112.9(5) . . ?
C50 N18 C64 123.2(5) . . ?
C63 N18 C64 123.9(5) . . ?
C89 N19 Fe2 177.3(5) . . ?
C91 N20 Fe2 179.0(6) . . ?
N2 C1 N1 103.5(5) . . ?
N2 C1 Fe1 124.4(4) . . ?
N1 C1 Fe1 131.6(4) . . ?
N4 C2 N3 101.6(5) . . ?
N4 C2 Fe1 137.2(4) . . ?
N3 C2 Fe1 120.5(4) . . ?
N6 C3 N5 104.5(5) . . ?
N6 C3 Fe1 124.0(4) . . ?
N5 C3 Fe1 131.5(4) . . ?
N7 C4 N8 101.4(5) . . ?
N7 C4 Fe1 120.7(5) . . ?
N8 C4 Fe1 137.7(4) . . ?
C6 C5 N1 107.2(6) . . ?
C6 C5 H5 126.4 . . ?
N1 C5 H5 126.4 . . ?
C5 C6 N2 106.7(5) . . ?
C5 C6 H6 126.7 . . ?
N2 C6 H6 126.7 . . ?
N2 C7 N3 111.6(5) . . ?
N2 C7 H7A 109.3 . . ?
N3 C7 H7A 109.3 . . ?
N2 C7 H7AB 109.3 . . ?
N3 C7 H7AB 109.3 . . ?
H7A C7 H7AB 108.0 . . ?
C9 C8 N3 107.0(6) . . ?
C9 C8 H8 126.5 . . ?
N3 C8 H8 126.5 . . ?
C8 C9 N4 107.2(6) . . ?
C8 C9 H9 126.4 . . ?
N4 C9 H9 126.4 . . ?
N4 C10 C25 108.1(4) . . ?
N4 C10 C11 116.4(5) . . ?
C25 C10 C11 109.0(5) . . ?
N4 C10 H10 107.7 . . ?
C25 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
N5 C11 C10 115.9(5) . . ?
N5 C11 C30 110.4(5) . . ?
C10 C11 C30 110.4(5) . . ?
N5 C11 H11 98(5) . . ?
C10 C11 H11 113(5) . . ?
C30 C11 H11 108(5) . . ?
C13 C12 N5 106.8(5) . . ?
C13 C12 H12 126.6 . . ?
N5 C12 H12 126.6 . . ?
C12 C13 N6 106.5(5) . . ?
C12 C13 H13 126.8 . . ?
N6 C13 H13 126.8 . . ?
N6 C14 N7 112.1(5) . . ?
N6 C14 H14A 109.2 . . ?
N7 C14 H14A 109.2 . . ?
N6 C14 H14B 109.2 . . ?
N7 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 N7 106.9(6) . . ?
C16 C15 H15 126.6 . . ?
N7 C15 H15 126.6 . . ?
C15 C16 N8 107.2(6) . . ?
C15 C16 H16 126.4 . . ?
N8 C16 H16 126.4 . . ?
N8 C17 C37 108.5(5) . . ?
N8 C17 C18 114.2(5) . . ?
C37 C17 C18 109.8(5) . . ?
N8 C17 H17 111(3) . . ?
C37 C17 H17 111(3) . . ?
C18 C17 H17 103(3) . . ?
N1 C18 C19 110.6(5) . . ?
N1 C18 C17 114.8(5) . . ?
C19 C18 C17 111.9(5) . . ?
N1 C18 H18 110(5) . . ?
C19 C18 H18 115(4) . . ?
C17 C18 H18 95(5) . . ?
C24 C19 C20 120.9(7) . . ?
C24 C19 C18 117.0(7) . . ?
C20 C19 C18 122.1(7) . . ?
C21 C20 C19 138.0(18) . . ?
C19 C20 C21' 110.5(12) . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C22' C21' C20 140(2) . . ?
C22' C21' C23' 44(2) . . ?
C20 C21' C23' 98.5(11) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21' C22' C23' 114(3) . . ?
C21' C22' H22' 123.1 . . ?
C23' C22' H22' 123.1 . . ?
C24 C23 C22 109.4(19) . . ?
C24 C23 H23 125.3 . . ?
C22 C23 H23 125.3 . . ?
C22' C23' C24 124.7(18) . . ?
C22' C23' C21' 22.3(9) . . ?
C24 C23' C21' 102.6(13) . . ?
C22' C23' H23' 117.7 . . ?
C24 C23' H23' 117.7 . . ?
C21' C23' H23' 139.5 . . ?
C23 C24 C19 131.8(14) . . ?
C19 C24 C23' 106.9(13) . . ?
C26 C25 C31 119.2(6) . . ?
C26 C25 C10 120.5(6) . . ?
C31 C25 C10 120.2(6) . . ?
C25 C26 C27 120.8(8) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.1(8) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 120.2(7) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C31 121.6(8) . . ?
C28 C29 H29 119.2 . . ?
C31 C29 H29 119.2 . . ?
C32 C30 C36 120.2(6) . . ?
C32 C30 C11 121.8(6) . . ?
C36 C30 C11 118.0(6) . . ?
C25 C31 C29 119.1(8) . . ?
C25 C31 H31 120.5 . . ?
C29 C31 H31 120.5 . . ?
C30 C32 C33 120.7(7) . . ?
C30 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 118.6(7) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 120.7(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.2(7) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C30 C36 C35 119.5(7) . . ?
C30 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C42 C37 C38 118.7(6) . . ?
C42 C37 C17 120.4(6) . . ?
C38 C37 C17 120.9(6) . . ?
C39 C38 C37 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 120.0(7) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 121.0(7) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C42 119.4(7) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C41 121.0(7) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
N9 C43 C44 177.2(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N10 C45 C46 179.8(10) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C47 N12 102.9(5) . . ?
N11 C47 Fe2 120.1(4) . . ?
N12 C47 Fe2 136.0(4) . . ?
N14 C48 N13 103.2(5) . . ?
N14 C48 Fe2 124.7(5) . . ?
N13 C48 Fe2 132.1(5) . . ?
N15 C49 N16 102.3(5) . . ?
N15 C49 Fe2 120.5(4) . . ?
N16 C49 Fe2 136.4(4) . . ?
N17 C50 N18 101.8(5) . . ?
N17 C50 Fe2 132.8(4) . . ?
N18 C50 Fe2 125.2(4) . . ?
C52 C51 N11 106.9(5) . . ?
C52 C51 H51 126.5 . . ?
N11 C51 H51 126.5 . . ?
C51 C52 N12 106.8(6) . . ?
C51 C52 H52 126.6 . . ?
N12 C52 H52 126.6 . . ?
N12 C53 C65 109.4(5) . . ?
N12 C53 C54 115.6(5) . . ?
C65 C53 C54 108.9(5) . . ?
N12 C53 H53 107.6 . . ?
C65 C53 H53 107.6 . . ?
C54 C53 H53 107.6 . . ?
N13 C54 C71 110.7(5) . . ?
N13 C54 C53 114.1(5) . . ?
C71 C54 C53 111.1(6) . . ?
N13 C54 H1 108(4) . . ?
C71 C54 H1 102(4) . . ?
C53 C54 H1 110(4) . . ?
C56 C55 N13 105.8(6) . . ?
C56 C55 H55 127.1 . . ?
N13 C55 H55 127.1 . . ?
C55 C56 N14 107.5(6) . . ?
C55 C56 H56 126.3 . . ?
N14 C56 H56 126.3 . . ?
N14 C57 N15 111.7(5) . . ?
N14 C57 H57A 109.3 . . ?
N15 C57 H57A 109.3 . . ?
N14 C57 H57B 109.3 . . ?
N15 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 N15 106.1(6) . . ?
C59 C58 H58 126.9 . . ?
N15 C58 H58 126.9 . . ?
C58 C59 N16 107.3(6) . . ?
C58 C59 H59 126.3 . . ?
N16 C59 H59 126.3 . . ?
N16 C60 C77 106.7(5) . . ?
N16 C60 C61 114.5(5) . . ?
C77 C60 C61 111.1(5) . . ?
N16 C60 H60 108.1 . . ?
C77 C60 H60 108.1 . . ?
C61 C60 H60 108.1 . . ?
N17 C61 C83 110.3(5) . . ?
N17 C61 C60 112.8(5) . . ?
C83 C61 C60 113.1(5) . . ?
N17 C61 H61 109(3) . . ?
C83 C61 H61 108(3) . . ?
C60 C61 H61 103(3) . . ?
C63 C62 N17 105.9(6) . . ?
C63 C62 H62 127.1 . . ?
N17 C62 H62 127.1 . . ?
C62 C63 N18 107.0(6) . . ?
C62 C63 H63 126.5 . . ?
N18 C63 H63 126.5 . . ?
N18 C64 N11 112.1(5) . . ?
N18 C64 H64A 109.2 . . ?
N11 C64 H64A 109.2 . . ?
N18 C64 H64B 109.2 . . ?
N11 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C66 C65 C70 119.0(7) . . ?
C66 C65 C53 120.9(6) . . ?
C70 C65 C53 120.1(6) . . ?
C65 C66 C67 121.3(7) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 H66 119.4 . . ?
C68 C67 C66 118.7(8) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
C69 C68 C67 120.1(7) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 119.7(7) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C65 C70 C69 121.2(7) . . ?
C65 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C76 C71 C72 117.4(6) . . ?
C76 C71 C54 118.8(6) . . ?
C72 C71 C54 123.8(6) . . ?
C73 C72 C71 121.5(7) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C72 C73 C74 121.3(8) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C75 C74 C73 118.6(7) . . ?
C75 C74 H74 120.7 . . ?
C73 C74 H74 120.7 . . ?
C74 C75 C76 120.4(7) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 120.8(7) . . ?
C71 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C78 C77 C82 117.7(7) . . ?
C78 C77 C60 122.1(7) . . ?
C82 C77 C60 120.1(7) . . ?
C77 C78 C79 121.0(8) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
C80 C79 C78 119.7(8) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 121.2(7) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C82 C81 C80 117.9(9) . . ?
C82 C81 H81 121.0 . . ?
C80 C81 H81 121.1 . . ?
C81 C82 C77 122.4(8) . . ?
C81 C82 H82 118.8 . . ?
C77 C82 H82 118.8 . . ?
C88 C83 C84 118.2(6) . . ?
C88 C83 C61 118.9(6) . . ?
C84 C83 C61 122.7(6) . . ?
C85 C84 C83 119.7(7) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C86 C85 C84 120.7(8) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C85 C86 C87 120.7(7) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C88 C87 C86 119.0(7) . . ?
C88 C87 H87 120.5 . . ?
C86 C87 H87 120.5 . . ?
C87 C88 C83 121.6(7) . . ?
C87 C88 H88 119.2 . . ?
C83 C88 H88 119.2 . . ?
N19 C89 C90 178.5(8) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N20 C91 C92 179.6(8) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O1 C93 C94 108.3(10) . . ?
O1 C93 H93A 110.0 . . ?
C94 C93 H93A 110.0 . . ?
O1 C93 H93B 110.0 . . ?
C94 C93 H93B 110.0 . . ?
H93A C93 H93B 108.4 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O1 C95 C96 110.0(8) . . ?
O1 C95 H95A 109.7 . . ?
C96 C95 H95A 109.7 . . ?
O1 C95 H95B 109.7 . . ?
C96 C95 H95B 109.7 . . ?
H95A C95 H95B 108.2 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O2 C97 C98 108.3(6) . . ?
O2 C97 H97A 110.0 . . ?
C98 C97 H97A 110.0 . . ?
O2 C97 H97B 110.0 . . ?
C98 C97 H97B 110.0 . . ?
H97A C97 H97B 108.4 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O2 C99 C100 108.6(7) . . ?
O2 C99 H99A 110.0 . . ?
C100 C99 H99A 110.0 . . ?
O2 C99 H99B 110.0 . . ?
C100 C99 H99B 110.0 . . ?
H99A C99 H99B 108.4 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O3 C101 C102 110.0(8) . . ?
O3 C101 H10D 109.7 . . ?
C102 C101 H10D 109.7 . . ?
O3 C101 H10E 109.7 . . ?
C102 C101 H10E 109.7 . . ?
H10D C101 H10E 108.2 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
O3 C103 C104 109.2(8) . . ?
O3 C103 H10I 109.8 . . ?
C104 C103 H10I 109.8 . . ?
O3 C103 H10J 109.8 . . ?
C104 C103 H10J 109.8 . . ?
H10I C103 H10J 108.3 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C103 C104 H10M 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
O4 C01 C106 111.5(12) . . ?
O4 C01 H01A 109.3 . . ?
C106 C01 H01A 109.3 . . ?
O4 C01 H01B 109.3 . . ?
C106 C01 H01B 109.3 . . ?
H01A C01 H01B 108.0 . . ?
C01 C106 H10N 109.5 . . ?
C01 C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C01 C106 H10P 109.5 . . ?
H10N C106 H10P 109.5 . . ?
H10O C106 H10P 109.5 . . ?
O4 C107 C108 109.3(11) . . ?
O4 C107 H10Q 109.8 . . ?
C108 C107 H10Q 109.8 . . ?
O4 C107 H10R 109.8 . . ?
C108 C107 H10R 109.8 . . ?
H10Q C107 H10R 108.3 . . ?
C107 C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C107 C108 H10U 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
N21 C109 C110 158(3) . . ?
N21' C109 C110 171.7(16) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N22 C111 C02 161(3) . . ?
N22 C111 C02' 171.7(16) . . ?
C111 C02 H02A 109.5 . . ?
C111 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
C111 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
C111 C02' H02D 120.0 . . ?
C111 C02' H02E 120.0 . . ?
H02D C02' H02E 120.0 . . ?
N23 C113 C114 178.9(9) . . ?
C113 C114 H11D 109.5 . . ?
C113 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.089


####################################################################### 
# 
# 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_monoclinic1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2152677'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_monoclinic1_a_sq    
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal is very weakly diffracting and could be 
causing this issue.
;
_vrf_PLAT213_monoclinic1_a_sq    
;
PROBLEM: Atom C75             has ADP max/min Ratio .....        5.3 prolat
RESPONSE: Carbons C8, C72, C72, C75, and C76 have disorder that was unable to be 
modelled sufficiently.
;
_vrf_PLAT234_monoclinic1_a_sq    
;
PROBLEM: Large Hirshfeld Difference
RESPONSE: Carbons C8, C73, C74, C75, C76, C82, C83, C84 have disorder that was 
unable to be modelled sufficiently.
;
_vrf_PLAT241_monoclinic1_a_sq    
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors
RESPONSE: Carbons C8, C73, C74, C75, C76, C82, C83, C84 have disorder that was 
unable to be modelled sufficiently.
;
_vrf_PLAT342_monoclinic1_a_sq    
;
PROBLEM: Low Bond Precision on  C-C Bonds
RESPONSE: Carbons C8, C73, C74, C75, C76, C82, C83, C84 have disorder that was 
unable to be modelled sufficiently.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H72 Ag4 N16, 4(F6 P), C2 H3 N, C2 H2 N [+ solvent]'
_chemical_formula_sum            'C88 H77 Ag4 F24 N18 P4'
_chemical_formula_weight         2398.03

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   28.934(2)
_cell_length_b                   13.6627(8)
_cell_length_c                   26.8175(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.343(7)
_cell_angle_gamma                90
_cell_volume                     10394.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      3.115
_cell_measurement_theta_max      73.999

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             4780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    7.363
_shelx_estimated_absorpt_T_min   0.270
_shelx_estimated_absorpt_T_max   0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            159004
_diffrn_reflns_av_unetI/netI     0.1558
_diffrn_reflns_av_R_equivalents  0.3118
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.115
_diffrn_reflns_theta_max         75.594
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20797
_reflns_number_gt                12962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_max     0.952
_reflns_Friedel_fraction_full    0.997

_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       'Apex3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
SQUEEZE/PLATON used
;
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 0.000 0.359 0.000 66 7 ' '
2 0.253 0.054 -0.152 289 68 ' '
3 0.247 0.554 0.152 289 70 ' '
4 0.500 0.859 0.000 66 7 ' '
5 0.753 0.554 -0.152 289 68 ' '
6 0.747 0.054 0.152 289 70 ' '
7 -0.032 0.448 0.243 87 8 ' '
8 0.468 0.948 0.243 87 8 ' '
9 0.000 0.615 0.500 74 8 ' '
10 0.500 0.115 0.500 74 8 ' '
11 0.032 0.448 0.756 87 8 ' '
12 0.532 0.948 0.756 87 8 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
	The unit cell contains solvent molecules which have been treated 
	as a diffuse contribution to the overall scattering without specific 
	atom positions by SQEEZE/PLATON. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1261P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_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_abs_structure_details 
;
 Flack x determined using 3793 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.082(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         20797
_refine_ls_number_parameters     1238
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.1961
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.53802(4) 0.61648(10) 0.60283(5) 0.0449(3) Uani 1 1 d . . . . .
Ag2 Ag 0.56702(4) 0.61318(9) 0.48485(5) 0.0440(3) Uani 1 1 d . . . . .
Ag3 Ag 0.50811(4) 0.34579(10) 0.90380(5) 0.0468(3) Uani 1 1 d . . . . .
Ag4 Ag 0.57915(5) 0.35206(9) 1.02193(5) 0.0467(3) Uani 1 1 d . . . . .
P1 P 0.66792(17) 0.1424(4) 0.6242(2) 0.0487(12) Uani 1 1 d . . . . .
P2 P 0.6378(3) -0.1200(5) 1.1729(3) 0.095(3) Uani 1 1 d . . . . .
P3 P 0.6052(2) 1.0877(4) 0.3516(2) 0.0566(13) Uani 1 1 d . . . . .
P4 P 0.6346(2) 0.8230(4) 0.8860(3) 0.079(2) Uani 1 1 d . . . . .
F1 F 0.6449(5) 0.0948(11) 0.6687(5) 0.089(4) Uani 1 1 d . . . . .
F2 F 0.7166(4) 0.1508(9) 0.6621(6) 0.087(5) Uani 1 1 d . . . . .
F3 F 0.6806(4) 0.0366(10) 0.6078(6) 0.083(4) Uani 1 1 d . . . . .
F4 F 0.6880(6) 0.1905(14) 0.5795(7) 0.108(6) Uani 1 1 d . . . . .
F5 F 0.6181(4) 0.1307(9) 0.5866(5) 0.072(4) Uani 1 1 d . . . . .
F6 F 0.6546(4) 0.2511(8) 0.6411(5) 0.064(3) Uani 1 1 d . . . . .
F7 F 0.6819(6) -0.1070(14) 1.2165(6) 0.119(6) Uani 1 1 d . . . . .
F8 F 0.6699(6) -0.1882(12) 1.1456(7) 0.110(6) Uani 1 1 d . . . . .
F9 F 0.6205(8) -0.2109(19) 1.1962(9) 0.153(9) Uani 1 1 d . . . . .
F10 F 0.5974(6) -0.1384(10) 1.1237(6) 0.107(6) Uani 1 1 d . . . . .
F11 F 0.599(2) -0.074(5) 1.206(2) 0.19(2) Uiso 0.55(4) 1 d . . P A 1
F12 F 0.6618(10) -0.0317(19) 1.1375(10) 0.076(9) Uiso 0.55(4) 1 d . . P A 1
F11' F 0.6113(9) -0.032(2) 1.1906(10) 0.049(9) Uiso 0.45(4) 1 d . . P A 2
F12' F 0.6374(17) -0.024(3) 1.1600(19) 0.114(16) Uiso 0.45(4) 1 d . . P A 2
F13 F 0.6024(7) 0.9751(9) 0.3647(6) 0.096(5) Uani 1 1 d . . . . .
F14 F 0.6184(6) 1.1105(10) 0.4114(5) 0.087(4) Uani 1 1 d . . . . .
F15 F 0.5487(11) 1.125(3) 0.3447(14) 0.095(10) Uiso 0.55(4) 1 d . . P A 1
F15' F 0.5559(10) 1.087(3) 0.3601(12) 0.063(9) Uiso 0.45(4) 1 d . . P A 2
F16 F 0.6609(6) 1.0757(12) 0.3504(8) 0.111(6) Uani 1 1 d . . . . .
F17 F 0.5960(6) 1.0683(10) 0.2927(5) 0.085(4) Uani 1 1 d . . . . .
F18 F 0.6094(7) 1.2024(9) 0.3422(6) 0.098(5) Uani 1 1 d . . . . .
F19 F 0.5920(9) 0.842(2) 0.9186(9) 0.075(7) Uiso 0.55(2) 1 d . . P B 1
F20 F 0.6561(10) 0.742(2) 0.9349(10) 0.088(9) Uiso 0.55(2) 1 d . . P B 1
F21 F 0.6675(11) 0.906(2) 0.9265(12) 0.106(11) Uiso 0.55(2) 1 d . . P B 1
F22 F 0.6888(11) 0.800(2) 0.8875(14) 0.090(9) Uiso 0.55(2) 1 d . . P B 1
F19' F 0.5732(13) 0.845(3) 0.8608(14) 0.110(13) Uiso 0.45(2) 1 d . . P B 2
F20' F 0.6225(18) 0.800(3) 0.9329(18) 0.125(16) Uiso 0.45(2) 1 d . . P B 2
F21' F 0.6395(9) 0.9304(19) 0.8904(10) 0.058(8) Uiso 0.45(2) 1 d . . P B 2
F22' F 0.6798(11) 0.801(2) 0.8627(14) 0.066(8) Uiso 0.45(2) 1 d . . P B 2
F23 F 0.6135(6) 0.7215(14) 0.8609(7) 0.107(5) Uani 1 1 d . . . . .
F24 F 0.6193(12) 0.907(3) 0.8546(14) 0.112(11) Uiso 0.55(2) 1 d . . P B 1
F24' F 0.6375(13) 0.840(3) 0.8224(14) 0.104(12) Uiso 0.45(2) 1 d . . P B 2
N1 N 0.5848(5) 0.8219(10) 0.6226(6) 0.045(4) Uani 1 1 d . . . . .
N2 N 0.5095(5) 0.8320(11) 0.6110(6) 0.047(4) Uani 1 1 d . . . . .
N3 N 0.5634(6) 0.8320(11) 0.4531(6) 0.050(4) Uani 1 1 d . . . . .
N4 N 0.6056(5) 0.8105(12) 0.5269(7) 0.050(4) Uani 1 1 d . . . . .
N5 N 0.5894(5) 0.3919(10) 0.5125(5) 0.035(3) Uani 1 1 d . . . . .
N6 N 0.5825(5) 0.4243(10) 0.4325(5) 0.040(3) Uani 1 1 d . . . . .
N7 N 0.4977(5) 0.4125(12) 0.3697(6) 0.047(4) Uani 1 1 d . . . . .
N8 N 0.4418(5) 0.3927(11) 0.4104(5) 0.043(3) Uani 1 1 d . . . . .
N9 N 0.4658(5) 0.5512(11) 0.8711(6) 0.043(4) Uani 1 1 d . . . . .
N10 N 0.5342(5) 0.5718(10) 0.9179(6) 0.039(3) Uani 1 1 d . . . . .
N11 N 0.5908(5) 0.5719(11) 0.9982(5) 0.039(3) Uani 1 1 d . . . . .
N12 N 0.6066(6) 0.5440(11) 1.0782(5) 0.046(4) Uani 1 1 d . . . . .
N13 N 0.6051(6) 0.1525(11) 0.9814(7) 0.049(4) Uani 1 1 d . . . . .
N14 N 0.5845(5) 0.1347(11) 1.0529(6) 0.047(4) Uani 1 1 d . . . . .
N15 N 0.5264(5) 0.1303(11) 1.1081(6) 0.049(4) Uani 1 1 d . . . . .
N16 N 0.4546(6) 0.1329(11) 1.1122(6) 0.052(4) Uani 1 1 d . . . . .
N18 N 0.3034(8) 0.483(2) 0.4453(11) 0.101(8) Uani 1 1 d . . . . .
N19 N 0.3614(9) 0.7452(14) 0.6176(8) 0.073(6) Uani 1 1 d . . . . .
C1 C 0.5435(6) 0.7674(15) 0.6106(8) 0.046(5) Uani 1 1 d . . . . .
C2 C 0.4592(6) 0.8108(14) 0.6007(8) 0.049(5) Uani 1 1 d . . . . .
H2A H 0.443762 0.850618 0.623644 0.059 Uiso 1 1 calc R U . . .
H2AB H 0.454357 0.740957 0.608111 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5273(8) 0.9298(15) 0.6236(8) 0.055(5) Uani 1 1 d . . . . .
H3 H 0.509411 0.985960 0.628543 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5747(7) 0.9251(17) 0.6269(10) 0.066(6) Uani 1 1 d . . . . .
H4 H 0.596525 0.977864 0.631099 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6345(7) 0.7907(14) 0.6196(7) 0.047(4) Uani 1 1 d . . . . .
H5 H 0.655312 0.849337 0.627456 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6492(6) 0.718(2) 0.6621(8) 0.063(6) Uani 1 1 d . . . . .
C7 C 0.6535(8) 0.747(3) 0.7134(10) 0.092(9) Uani 1 1 d . . . . .
H7 H 0.648107 0.812383 0.722059 0.110 Uiso 1 1 calc R U . . .
C8 C 0.6664(9) 0.673(3) 0.7522(8) 0.102(12) Uani 1 1 d . . . . .
H8 H 0.666190 0.688315 0.786718 0.123 Uiso 1 1 calc R U . . .
C9 C 0.6788(13) 0.580(3) 0.7400(12) 0.102(10) Uani 1 1 d . . . . .
H9 H 0.689313 0.534710 0.766619 0.122 Uiso 1 1 calc R U . . .
C10 C 0.6767(9) 0.5509(18) 0.6909(11) 0.076(7) Uani 1 1 d . . . . .
H10 H 0.685611 0.486457 0.683284 0.091 Uiso 1 1 calc R U . . .
C11 C 0.6611(7) 0.6189(19) 0.6519(8) 0.063(5) Uani 1 1 d . . . . .
H11 H 0.658350 0.598683 0.617526 0.076 Uiso 1 1 calc R U . . .
C12 C 0.6373(6) 0.7572(13) 0.5673(7) 0.044(4) Uani 1 1 d . . . . .
H12 H 0.625682 0.688061 0.564973 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6858(5) 0.7531(11) 0.5565(8) 0.040(4) Uani 1 1 d . . . . .
C14 C 0.7256(7) 0.7726(15) 0.5943(10) 0.058(5) Uani 1 1 d . . . . .
H14 H 0.722513 0.789181 0.627880 0.069 Uiso 1 1 calc R U . . .
C15 C 0.7716(7) 0.7667(18) 0.5806(10) 0.067(6) Uani 1 1 d . . . . .
H15 H 0.798919 0.781776 0.605310 0.081 Uiso 1 1 calc R U . . .
C16 C 0.7764(7) 0.7395(16) 0.5318(9) 0.059(6) Uani 1 1 d . . . . .
H16 H 0.806894 0.731921 0.524129 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7365(8) 0.7233(17) 0.4943(9) 0.064(6) Uani 1 1 d . . . . .
H17 H 0.739184 0.709097 0.460325 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6913(8) 0.7285(16) 0.5081(9) 0.059(5) Uani 1 1 d . . . . .
H18 H 0.664069 0.714596 0.482946 0.071 Uiso 1 1 calc R U . . .
C19 C 0.5755(6) 0.7601(14) 0.4871(8) 0.043(5) Uani 1 1 d . . . . .
C20 C 0.6105(8) 0.9115(16) 0.5156(9) 0.060(6) Uani 1 1 d . . . . .
H20 H 0.628030 0.960096 0.536493 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5848(7) 0.9221(15) 0.4691(9) 0.051(5) Uani 1 1 d . . . . .
H21 H 0.581408 0.980846 0.449776 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5792(8) 0.4642(14) 0.4784(7) 0.050(5) Uani 1 1 d . . . . .
C23 C 0.6011(8) 0.3064(16) 0.4896(9) 0.061(6) Uani 1 1 d . . . . .
H23 H 0.610361 0.246459 0.506547 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5974(6) 0.3225(13) 0.4402(7) 0.044(4) Uani 1 1 d . . . . .
H24 H 0.603135 0.277356 0.415159 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5795(6) 0.4787(15) 0.3847(6) 0.044(4) Uani 1 1 d . . . . .
H25 H 0.576518 0.549116 0.393842 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6266(6) 0.4710(13) 0.3663(7) 0.038(4) Uani 1 1 d . . . . .
C27 C 0.6297(8) 0.4304(16) 0.3213(8) 0.056(5) Uani 1 1 d . . . . .
H27 H 0.602741 0.401828 0.300491 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6739(6) 0.4305(16) 0.3051(6) 0.047(5) Uani 1 1 d . . . . .
H28 H 0.676590 0.399801 0.274034 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7127(7) 0.4751(14) 0.3346(8) 0.054(5) Uani 1 1 d . . . . .
H29 H 0.741368 0.481773 0.322676 0.065 Uiso 1 1 calc R U . . .
C30 C 0.7087(6) 0.5096(14) 0.3820(8) 0.050(5) Uani 1 1 d . . . . .
H30 H 0.735847 0.533858 0.404383 0.059 Uiso 1 1 calc R U . . .
C31 C 0.6659(6) 0.5096(14) 0.3974(7) 0.049(5) Uani 1 1 d . . . . .
H31 H 0.663650 0.536300 0.429591 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5341(6) 0.4549(12) 0.3453(6) 0.039(4) Uani 1 1 d . . . . .
H32 H 0.542776 0.403498 0.322172 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5166(7) 0.5435(14) 0.3120(8) 0.052(5) Uani 1 1 d . . . . .
C34 C 0.4691(8) 0.5445(18) 0.2843(8) 0.063(6) Uani 1 1 d . . . . .
H34 H 0.447835 0.493734 0.288720 0.076 Uiso 1 1 calc R U . . .
C35 C 0.4546(7) 0.622(2) 0.2505(7) 0.068(6) Uani 1 1 d . . . . .
H35 H 0.423312 0.620499 0.231157 0.081 Uiso 1 1 calc R U . . .
C36 C 0.4828(9) 0.6981(19) 0.2440(8) 0.065(6) Uani 1 1 d . . . . .
H36 H 0.471110 0.750615 0.221910 0.079 Uiso 1 1 calc R U . . .
C37 C 0.5308(8) 0.6978(17) 0.2713(9) 0.064(6) Uani 1 1 d . . . . .
H37 H 0.551494 0.750259 0.267820 0.077 Uiso 1 1 calc R U . . .
C38 C 0.5463(7) 0.6182(16) 0.3034(6) 0.052(4) Uani 1 1 d . . . . .
H38 H 0.578580 0.615436 0.319709 0.062 Uiso 1 1 calc R U . . .
C39 C 0.4692(7) 0.4612(14) 0.3945(6) 0.038(4) Uani 1 1 d . . . . .
C40 C 0.4901(6) 0.3132(15) 0.3733(8) 0.048(5) Uani 1 1 d . . . . .
H40 H 0.507325 0.262788 0.360830 0.058 Uiso 1 1 calc R U . . .
C41 C 0.4552(6) 0.3007(13) 0.3967(7) 0.044(4) Uani 1 1 d . . . . .
H41 H 0.441425 0.239974 0.403133 0.052 Uiso 1 1 calc R U . . .
C42 C 0.4007(6) 0.4115(13) 0.4325(6) 0.041(4) Uani 1 1 d . . . . .
H42A H 0.374351 0.369425 0.415699 0.049 Uiso 1 1 calc R U . . .
H42B H 0.390954 0.480585 0.426435 0.049 Uiso 1 1 calc R U . . .
C43 C 0.5033(7) 0.5031(15) 0.8999(7) 0.046(5) Uani 1 1 d . . . . .
C44 C 0.5168(7) 0.6662(18) 0.9032(10) 0.067(7) Uani 1 1 d . . . . .
H44 H 0.531616 0.727258 0.912580 0.081 Uiso 1 1 calc R U . . .
C45 C 0.4738(7) 0.6503(13) 0.8726(8) 0.045(4) Uani 1 1 d . . . . .
H45 H 0.453147 0.699035 0.855505 0.054 Uiso 1 1 calc R U . . .
C46 C 0.4232(6) 0.5065(13) 0.8420(6) 0.040(4) Uani 1 1 d . . . . .
H46 H 0.409772 0.556475 0.815879 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4328(7) 0.4189(14) 0.8121(6) 0.047(4) Uani 1 1 d . . . . .
C48 C 0.4750(8) 0.4134(18) 0.7944(7) 0.060(6) Uani 1 1 d . . . . .
H48 H 0.495680 0.467979 0.799452 0.072 Uiso 1 1 calc R U . . .
C49 C 0.4877(8) 0.333(2) 0.7702(8) 0.069(6) Uani 1 1 d . . . . .
H49 H 0.515601 0.333439 0.756556 0.083 Uiso 1 1 calc R U . . .
C50 C 0.4606(9) 0.252(2) 0.7657(9) 0.073(7) Uani 1 1 d . . . . .
H50 H 0.470506 0.194067 0.751045 0.087 Uiso 1 1 calc R U . . .
C51 C 0.4180(8) 0.2528(16) 0.7824(8) 0.056(5) Uani 1 1 d . . . . .
H51 H 0.397912 0.197244 0.777883 0.067 Uiso 1 1 calc R U . . .
C52 C 0.4060(10) 0.3332(17) 0.8050(8) 0.070(6) Uani 1 1 d . . . . .
H52 H 0.377313 0.332121 0.817117 0.083 Uiso 1 1 calc R U . . .
C53 C 0.5824(6) 0.5536(13) 0.9451(8) 0.049(5) Uani 1 1 d . . . . .
H53A H 0.590325 0.484449 0.939715 0.059 Uiso 1 1 calc R U . . .
H53B H 0.604059 0.594967 0.929906 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5904(7) 0.5012(15) 1.0331(8) 0.049(5) Uani 1 1 d . . . . .
C55 C 0.6052(7) 0.6612(12) 1.0221(8) 0.045(5) Uani 1 1 d . . . . .
H55 H 0.607287 0.722255 1.005777 0.054 Uiso 1 1 calc R U . . .
C56 C 0.6153(7) 0.6443(13) 1.0723(8) 0.048(5) Uani 1 1 d . . . . .
H56 H 0.626192 0.690419 1.098530 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6156(6) 0.4899(13) 1.1264(7) 0.043(4) Uani 1 1 d . . . . .
H57 H 0.613552 0.419100 1.116829 0.051 Uiso 1 1 calc R U . . .
C58 C 0.6663(7) 0.5055(14) 1.1559(8) 0.052(5) Uani 1 1 d . . . . .
C59 C 0.6985(9) 0.4399(18) 1.1443(12) 0.083(8) Uani 1 1 d . . . . .
H59 H 0.689851 0.388999 1.120191 0.099 Uiso 1 1 calc R U . . .
C60 C 0.7481(10) 0.454(3) 1.1722(14) 0.095(10) Uani 1 1 d . . . . .
H60 H 0.771799 0.409376 1.166750 0.114 Uiso 1 1 calc R U . . .
C61 C 0.7592(9) 0.526(3) 1.2036(11) 0.090(10) Uani 1 1 d . . . . .
H61 H 0.791046 0.534078 1.220474 0.109 Uiso 1 1 calc R U . . .
C62 C 0.7237(9) 0.595(3) 1.2133(10) 0.094(9) Uani 1 1 d . . . . .
H62 H 0.731898 0.649002 1.235509 0.112 Uiso 1 1 calc R U . . .
C63 C 0.6784(8) 0.5786(19) 1.1895(8) 0.066(6) Uani 1 1 d . . . . .
H63 H 0.654424 0.620496 1.196783 0.079 Uiso 1 1 calc R U . . .
C64 C 0.5872(8) 0.2017(14) 1.0186(7) 0.045(5) Uani 1 1 d . . . . .
C65 C 0.5991(9) 0.0404(17) 1.0394(9) 0.064(6) Uani 1 1 d . . . . .
H65 H 0.600679 -0.018751 1.058304 0.077 Uiso 1 1 calc R U . . .
C66 C 0.6098(10) 0.0546(15) 0.9949(11) 0.076(8) Uani 1 1 d . . . . .
H66 H 0.619418 0.004621 0.974516 0.091 Uiso 1 1 calc R U . . .
C67 C 0.5751(7) 0.1526(16) 1.1027(7) 0.053(5) Uani 1 1 d . . . . .
H67A H 0.581647 0.222356 1.111390 0.064 Uiso 1 1 calc R U . . .
H67B H 0.597051 0.112791 1.127619 0.064 Uiso 1 1 calc R U . . .
C68 C 0.4906(7) 0.1925(15) 1.1030(7) 0.044(5) Uani 1 1 d . . . . .
C69 C 0.4676(9) 0.0357(15) 1.1191(12) 0.078(8) Uani 1 1 d . . . . .
H69 H 0.448226 -0.018893 1.122965 0.094 Uiso 1 1 calc R U . . .
C70 C 0.5160(8) 0.0365(14) 1.1191(10) 0.062(6) Uani 1 1 d . . . . .
H70 H 0.537169 -0.017229 1.125548 0.074 Uiso 1 1 calc R U . . .
C71 C 0.6174(8) 0.2055(15) 0.9389(8) 0.056(5) Uani 1 1 d . . . . .
H71 H 0.605602 0.274025 0.940074 0.067 Uiso 1 1 calc R U . . .
C72 C 0.6706(7) 0.210(2) 0.9439(10) 0.073(7) Uani 1 1 d . . . . .
C73 C 0.6927(13) 0.273(5) 0.978(2) 0.25(4) Uani 1 1 d . . . . .
H73 H 0.674196 0.306872 0.998390 0.301 Uiso 1 1 calc R U . . .
C74 C 0.7417(12) 0.294(5) 0.9876(19) 0.23(4) Uani 1 1 d . . . . .
H74 H 0.755652 0.340836 1.012124 0.279 Uiso 1 1 calc R U . . .
C75 C 0.7667(12) 0.244(7) 0.9602(17) 0.30(5) Uani 1 1 d . . . . .
H75 H 0.798498 0.261665 0.960522 0.366 Uiso 1 1 calc R U . . .
C76 C 0.7467(9) 0.164(3) 0.9305(12) 0.129(16) Uani 1 1 d . . . . .
H76 H 0.766192 0.114912 0.920349 0.155 Uiso 1 1 calc R U . . .
C77 C 0.6994(9) 0.158(2) 0.9168(13) 0.093(9) Uani 1 1 d . . . . .
H77 H 0.685579 0.118355 0.888673 0.112 Uiso 1 1 calc R U . . .
C78 C 0.5952(7) 0.1620(15) 0.8866(8) 0.055(5) Uani 1 1 d . . . . .
H78 H 0.612557 0.099640 0.883643 0.066 Uiso 1 1 calc R U . . .
C79 C 0.6002(8) 0.222(2) 0.8410(8) 0.073(7) Uani 1 1 d . . . . .
C80 C 0.6106(9) 0.318(2) 0.8438(11) 0.077(7) Uani 1 1 d . . . . .
H80 H 0.613126 0.351198 0.875384 0.092 Uiso 1 1 calc R U . . .
C81 C 0.6178(8) 0.370(2) 0.8006(12) 0.094(9) Uani 1 1 d . . . . .
H81 H 0.627608 0.436758 0.802908 0.113 Uiso 1 1 calc R U . . .
C82 C 0.6093(12) 0.317(4) 0.7515(12) 0.136(19) Uani 1 1 d . . . . .
H82 H 0.608742 0.352267 0.720855 0.164 Uiso 1 1 calc R U . . .
C83 C 0.6025(14) 0.220(4) 0.7498(13) 0.14(2) Uani 1 1 d . . . . .
H83 H 0.602111 0.185165 0.719118 0.173 Uiso 1 1 calc R U . . .
C84 C 0.5958(10) 0.170(3) 0.7951(8) 0.107(12) Uani 1 1 d . . . . .
H84 H 0.588352 0.102323 0.794010 0.129 Uiso 1 1 calc R U . . .
C87 C 0.3362(10) 0.780(2) 0.6404(9) 0.068(6) Uani 1 1 d . . . . .
C88 C 0.3037(10) 0.828(2) 0.6635(10) 0.089(8) Uani 1 1 d . . . . .
H88A H 0.283494 0.875692 0.645183 0.106 Uiso 1 1 calc R U . . .
H88B H 0.301668 0.812241 0.697518 0.106 Uiso 1 1 calc R U . . .
C89 C 0.2683(8) 0.4790(16) 0.4573(10) 0.064(6) Uani 1 1 d . . . . .
C90 C 0.2208(10) 0.477(2) 0.4692(9) 0.074(7) Uani 1 1 d . . . . .
H90A H 0.207630 0.543006 0.466725 0.110 Uiso 1 1 calc R U . . .
H90B H 0.222648 0.451719 0.503760 0.110 Uiso 1 1 calc R U . . .
H90C H 0.200491 0.433840 0.444940 0.110 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.08(2) . ?
Ag1 C39 2.135(19) 2_656 ?
Ag2 C19 2.021(19) . ?
Ag2 C22 2.079(19) . ?
Ag3 C68 2.10(2) 2_657 ?
Ag3 C43 2.15(2) . ?
Ag4 C64 2.071(19) . ?
Ag4 C54 2.08(2) . ?
P1 F2 1.569(11) . ?
P1 F4 1.575(16) . ?
P1 F3 1.576(13) . ?
P1 F5 1.596(11) . ?
P1 F1 1.614(15) . ?
P1 F6 1.620(12) . ?
P2 F12' 1.36(5) . ?
P2 F9 1.52(2) . ?
P2 F11' 1.54(3) . ?
P2 F7 1.564(17) . ?
P2 F8 1.59(2) . ?
P2 F10 1.600(15) . ?
P2 F11 1.67(6) . ?
P2 F12 1.76(3) . ?
P3 F15' 1.49(3) . ?
P3 F17 1.571(15) . ?
P3 F13 1.583(14) . ?
P3 F18 1.596(14) . ?
P3 F14 1.604(14) . ?
P3 F16 1.626(17) . ?
P3 F15 1.69(4) . ?
P4 F20' 1.41(5) . ?
P4 F24 1.44(4) . ?
P4 F21' 1.48(3) . ?
P4 F22' 1.59(3) . ?
P4 F22 1.59(3) . ?
P4 F23 1.607(18) . ?
P4 F19 1.67(3) . ?
P4 F21 1.72(3) . ?
P4 F20 1.74(3) . ?
P4 F24' 1.74(4) . ?
P4 F19' 1.80(4) . ?
F11' F12' 1.22(6) . ?
F22' F24' 1.56(5) . ?
N1 C1 1.39(2) . ?
N1 C4 1.45(3) . ?
N1 C5 1.52(2) . ?
N2 C1 1.32(2) . ?
N2 C3 1.45(2) . ?
N2 C2 1.46(2) . ?
N3 C19 1.34(3) . ?
N3 C21 1.41(2) . ?
N3 C2 1.49(3) 2_656 ?
N4 C19 1.42(2) . ?
N4 C20 1.43(3) . ?
N4 C12 1.47(2) . ?
N5 C22 1.34(2) . ?
N5 C23 1.39(3) . ?
N5 C42 1.47(2) 2_656 ?
N6 C22 1.36(2) . ?
N6 C24 1.46(2) . ?
N6 C25 1.47(2) . ?
N7 C39 1.33(2) . ?
N7 C40 1.38(2) . ?
N7 C32 1.47(2) . ?
N8 C39 1.35(2) . ?
N8 C41 1.39(2) . ?
N8 C42 1.45(2) . ?
N9 C43 1.37(2) . ?
N9 C45 1.37(2) . ?
N9 C46 1.46(2) . ?
N10 C43 1.32(2) . ?
N10 C44 1.41(3) . ?
N10 C53 1.46(2) . ?
N11 C54 1.35(3) . ?
N11 C55 1.40(2) . ?
N11 C53 1.42(2) . ?
N12 C54 1.34(3) . ?
N12 C56 1.41(2) . ?
N12 C57 1.47(2) . ?
N13 C66 1.38(3) . ?
N13 C64 1.38(2) . ?
N13 C71 1.45(3) . ?
N14 C64 1.31(2) . ?
N14 C65 1.43(3) . ?
N14 C67 1.44(2) . ?
N15 C68 1.33(2) . ?
N15 C70 1.36(2) . ?
N15 C67 1.48(2) . ?
N16 C69 1.38(2) . ?
N16 C68 1.38(3) . ?
N16 C78 1.50(3) 2_657 ?
N18 C89 1.12(3) . ?
N19 C87 1.14(3) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.36(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C12 1.49(3) . ?
C5 C6 1.51(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.41(4) . ?
C6 C11 1.43(4) . ?
C7 C8 1.45(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.37(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.37(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.41(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.49(2) . ?
C12 H12 1.0000 . ?
C13 C18 1.38(3) . ?
C13 C14 1.40(3) . ?
C14 C15 1.45(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.39(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.43(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.33(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C23 C24 1.33(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.54(2) . ?
C25 C32 1.55(2) . ?
C25 H25 1.0000 . ?
C26 C27 1.35(3) . ?
C26 C31 1.38(2) . ?
C27 C28 1.43(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.38(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.38(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.38(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.53(3) . ?
C32 H32 1.0000 . ?
C33 C38 1.38(3) . ?
C33 C34 1.43(3) . ?
C34 C35 1.40(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.36(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.44(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.40(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C40 C41 1.30(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 C45 1.37(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.50(3) . ?
C46 C57 1.55(2) 2_657 ?
C46 H46 1.0000 . ?
C47 C48 1.39(3) . ?
C47 C52 1.40(3) . ?
C48 C49 1.37(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.34(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.39(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.33(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 C56 1.34(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.54(3) . ?
C57 H57 1.0000 . ?
C58 C63 1.34(3) . ?
C58 C59 1.37(3) . ?
C59 C60 1.49(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.29(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.45(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.36(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 C66 1.30(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C69 C70 1.40(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.52(3) . ?
C71 C78 1.54(3) . ?
C71 H71 1.0000 . ?
C72 C73 1.33(4) . ?
C72 C77 1.41(4) . ?
C73 C74 1.42(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.32(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.41(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.35(4) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 C79 1.50(3) . ?
C78 H78 1.0000 . ?
C79 C80 1.34(4) . ?
C79 C84 1.40(4) . ?
C80 C81 1.41(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.48(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.34(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.44(5) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C87 C88 1.39(4) . ?
C88 H88A 0.9500 . ?
C88 H88B 0.9500 . ?
C89 C90 1.47(3) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C39 172.0(7) . 2_656 ?
C19 Ag2 C22 162.4(7) . . ?
C68 Ag3 C43 172.3(6) 2_657 . ?
C64 Ag4 C54 164.6(7) . . ?
F2 P1 F4 92.5(10) . . ?
F2 P1 F3 91.2(7) . . ?
F4 P1 F3 91.6(10) . . ?
F2 P1 F5 178.2(9) . . ?
F4 P1 F5 89.0(9) . . ?
F3 P1 F5 87.8(7) . . ?
F2 P1 F1 90.0(9) . . ?
F4 P1 F1 177.3(10) . . ?
F3 P1 F1 89.4(9) . . ?
F5 P1 F1 88.5(8) . . ?
F2 P1 F6 89.2(6) . . ?
F4 P1 F6 88.5(9) . . ?
F3 P1 F6 179.6(8) . . ?
F5 P1 F6 91.9(6) . . ?
F1 P1 F6 90.4(8) . . ?
F12' P2 F9 155(3) . . ?
F12' P2 F11' 49(3) . . ?
F9 P2 F11' 106.5(16) . . ?
F12' P2 F7 93(2) . . ?
F9 P2 F7 94.1(12) . . ?
F11' P2 F7 93.6(12) . . ?
F12' P2 F8 115(3) . . ?
F9 P2 F8 88.9(13) . . ?
F11' P2 F8 164.5(15) . . ?
F7 P2 F8 86.8(10) . . ?
F12' P2 F10 88.5(19) . . ?
F9 P2 F10 88.0(12) . . ?
F11' P2 F10 92.9(11) . . ?
F7 P2 F10 172.3(12) . . ?
F8 P2 F10 85.8(10) . . ?
F9 P2 F11 77(3) . . ?
F7 P2 F11 95(2) . . ?
F8 P2 F11 166(3) . . ?
F10 P2 F11 92(2) . . ?
F9 P2 F12 168.3(15) . . ?
F7 P2 F12 88.5(12) . . ?
F8 P2 F12 79.9(12) . . ?
F10 P2 F12 87.9(11) . . ?
F11 P2 F12 114(3) . . ?
F15' P3 F17 100.0(14) . . ?
F15' P3 F13 82.4(16) . . ?
F17 P3 F13 93.1(8) . . ?
F15' P3 F18 97.8(16) . . ?
F17 P3 F18 90.6(8) . . ?
F13 P3 F18 176.3(9) . . ?
F15' P3 F14 84.0(13) . . ?
F17 P3 F14 175.7(9) . . ?
F13 P3 F14 88.9(8) . . ?
F18 P3 F14 87.4(8) . . ?
F15' P3 F16 170.3(17) . . ?
F17 P3 F16 86.4(10) . . ?
F13 P3 F16 90.0(10) . . ?
F18 P3 F16 89.4(10) . . ?
F14 P3 F16 89.8(10) . . ?
F17 P3 F15 88.4(13) . . ?
F13 P3 F15 103.2(16) . . ?
F18 P3 F15 77.7(16) . . ?
F14 P3 F15 94.9(13) . . ?
F16 P3 F15 166.0(16) . . ?
F20' P4 F21' 101(2) . . ?
F20' P4 F22' 133(3) . . ?
F21' P4 F22' 98.5(15) . . ?
F24 P4 F22 111.0(19) . . ?
F20' P4 F23 92(2) . . ?
F24 P4 F23 113.4(17) . . ?
F21' P4 F23 156.0(15) . . ?
F22' P4 F23 86.7(14) . . ?
F22 P4 F23 97.6(14) . . ?
F24 P4 F19 90.5(18) . . ?
F22 P4 F19 147.5(17) . . ?
F23 P4 F19 95.5(11) . . ?
F24 P4 F21 85.0(18) . . ?
F22 P4 F21 72.1(17) . . ?
F23 P4 F21 161.5(15) . . ?
F19 P4 F21 86.6(14) . . ?
F24 P4 F20 166.7(19) . . ?
F22 P4 F20 69.4(16) . . ?
F23 P4 F20 79.3(12) . . ?
F19 P4 F20 84.1(13) . . ?
F21 P4 F20 82.6(15) . . ?
F20' P4 F24' 167(2) . . ?
F21' P4 F24' 85.7(18) . . ?
F22' P4 F24' 55.7(18) . . ?
F23 P4 F24' 78.0(16) . . ?
F20' P4 F19' 88(2) . . ?
F21' P4 F19' 86.6(18) . . ?
F22' P4 F19' 135.7(19) . . ?
F23 P4 F19' 73.7(16) . . ?
F24' P4 F19' 81.1(18) . . ?
F12' F11' P2 57(2) . . ?
F11' F12' P2 73(3) . . ?
F24' F22' P4 67.0(19) . . ?
F22' F24' P4 57.2(17) . . ?
C1 N1 C4 111.3(16) . . ?
C1 N1 C5 128.1(15) . . ?
C4 N1 C5 119.0(14) . . ?
C1 N2 C3 112.8(16) . . ?
C1 N2 C2 125.6(16) . . ?
C3 N2 C2 121.6(16) . . ?
C19 N3 C21 113.2(16) . . ?
C19 N3 C2 121.5(15) . 2_656 ?
C21 N3 C2 123.2(17) . 2_656 ?
C19 N4 C20 112.4(18) . . ?
C19 N4 C12 121.1(16) . . ?
C20 N4 C12 124.4(17) . . ?
C22 N5 C23 110.9(15) . . ?
C22 N5 C42 121.6(14) . 2_656 ?
C23 N5 C42 125.4(15) . 2_656 ?
C22 N6 C24 108.9(14) . . ?
C22 N6 C25 125.5(15) . . ?
C24 N6 C25 124.8(15) . . ?
C39 N7 C40 109.4(16) . . ?
C39 N7 C32 126.6(16) . . ?
C40 N7 C32 123.9(16) . . ?
C39 N8 C41 109.4(15) . . ?
C39 N8 C42 125.9(16) . . ?
C41 N8 C42 124.2(14) . . ?
C43 N9 C45 110.2(16) . . ?
C43 N9 C46 126.4(16) . . ?
C45 N9 C46 123.4(16) . . ?
C43 N10 C44 111.6(15) . . ?
C43 N10 C53 124.8(15) . . ?
C44 N10 C53 123.3(14) . . ?
C54 N11 C55 110.4(15) . . ?
C54 N11 C53 123.2(16) . . ?
C55 N11 C53 126.1(16) . . ?
C54 N12 C56 111.2(16) . . ?
C54 N12 C57 123.0(16) . . ?
C56 N12 C57 125.7(15) . . ?
C66 N13 C64 108(2) . . ?
C66 N13 C71 131(2) . . ?
C64 N13 C71 120.5(16) . . ?
C64 N14 C65 113.0(17) . . ?
C64 N14 C67 125.6(16) . . ?
C65 N14 C67 120.7(17) . . ?
C68 N15 C70 115.0(17) . . ?
C68 N15 C67 126.8(16) . . ?
C70 N15 C67 118.2(16) . . ?
C69 N16 C68 113.2(19) . . ?
C69 N16 C78 119.3(18) . 2_657 ?
C68 N16 C78 127.4(16) . 2_657 ?
N2 C1 N1 104.2(16) . . ?
N2 C1 Ag1 128.5(13) . . ?
N1 C1 Ag1 126.9(14) . . ?
N2 C2 N3 112.1(15) . 2_656 ?
N2 C2 H2A 109.2 . . ?
N3 C2 H2A 109.2 2_656 . ?
N2 C2 H2AB 109.2 . . ?
N3 C2 H2AB 109.2 2_656 . ?
H2A C2 H2AB 107.9 . . ?
C4 C3 N2 106.2(18) . . ?
C4 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C3 C4 N1 104.8(18) . . ?
C3 C4 H4 127.6 . . ?
N1 C4 H4 127.6 . . ?
C12 C5 C6 116.6(17) . . ?
C12 C5 N1 111.3(15) . . ?
C6 C5 N1 105.9(15) . . ?
C12 C5 H5 107.6 . . ?
C6 C5 H5 107.6 . . ?
N1 C5 H5 107.6 . . ?
C7 C6 C11 118(2) . . ?
C7 C6 C5 121(2) . . ?
C11 C6 C5 121.3(19) . . ?
C6 C7 C8 118(3) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C9 C8 C7 121(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 122(3) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 118(3) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C10 C11 C6 122(2) . . ?
C10 C11 H11 118.8 . . ?
C6 C11 H11 118.8 . . ?
N4 C12 C13 110.5(16) . . ?
N4 C12 C5 113.6(15) . . ?
C13 C12 C5 114.9(16) . . ?
N4 C12 H12 105.6 . . ?
C13 C12 H12 105.6 . . ?
C5 C12 H12 105.6 . . ?
C18 C13 C14 119.6(17) . . ?
C18 C13 C12 118.7(17) . . ?
C14 C13 C12 121.6(19) . . ?
C13 C14 C15 118(2) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 121(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 120(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C13 C18 C17 122(2) . . ?
C13 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
N3 C19 N4 101.3(15) . . ?
N3 C19 Ag2 134.0(15) . . ?
N4 C19 Ag2 123.9(14) . . ?
C21 C20 N4 104(2) . . ?
C21 C20 H20 127.9 . . ?
N4 C20 H20 127.9 . . ?
C20 C21 N3 108.8(19) . . ?
C20 C21 H21 125.6 . . ?
N3 C21 H21 125.6 . . ?
N5 C22 N6 106.0(15) . . ?
N5 C22 Ag2 133.1(14) . . ?
N6 C22 Ag2 120.6(13) . . ?
C24 C23 N5 108.8(17) . . ?
C24 C23 H23 125.6 . . ?
N5 C23 H23 125.6 . . ?
C23 C24 N6 105.2(16) . . ?
C23 C24 H24 127.4 . . ?
N6 C24 H24 127.4 . . ?
N6 C25 C26 109.9(14) . . ?
N6 C25 C32 112.7(14) . . ?
C26 C25 C32 116.7(15) . . ?
N6 C25 H25 105.5 . . ?
C26 C25 H25 105.5 . . ?
C32 C25 H25 105.5 . . ?
C27 C26 C31 120.4(17) . . ?
C27 C26 C25 122.4(17) . . ?
C31 C26 C25 117.2(16) . . ?
C26 C27 C28 119.6(19) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.1(17) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 118.1(18) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
C31 C30 C29 121.3(18) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C26 C31 C30 120.1(18) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N7 C32 C33 112.8(15) . . ?
N7 C32 C25 111.4(14) . . ?
C33 C32 C25 111.8(14) . . ?
N7 C32 H32 106.8 . . ?
C33 C32 H32 106.8 . . ?
C25 C32 H32 106.8 . . ?
C38 C33 C34 118.2(19) . . ?
C38 C33 C32 122.3(17) . . ?
C34 C33 C32 119.1(16) . . ?
C35 C34 C33 119(2) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C34 123(2) . . ?
C36 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C35 C36 C37 119(2) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C38 C37 C36 118(2) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C33 C38 C37 123(2) . . ?
C33 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N7 C39 N8 105.7(16) . . ?
N7 C39 Ag1 125.9(13) . 2_656 ?
N8 C39 Ag1 127.7(14) . 2_656 ?
C41 C40 N7 108.2(18) . . ?
C41 C40 H40 125.9 . . ?
N7 C40 H40 125.9 . . ?
C40 C41 N8 107.0(17) . . ?
C40 C41 H41 126.5 . . ?
N8 C41 H41 126.5 . . ?
N8 C42 N5 111.3(14) . 2_656 ?
N8 C42 H42A 109.4 . . ?
N5 C42 H42A 109.4 2_656 . ?
N8 C42 H42B 109.4 . . ?
N5 C42 H42B 109.4 2_656 . ?
H42A C42 H42B 108.0 . . ?
N10 C43 N9 105.6(17) . . ?
N10 C43 Ag3 131.3(13) . . ?
N9 C43 Ag3 122.8(14) . . ?
C45 C44 N10 104.9(18) . . ?
C45 C44 H44 127.6 . . ?
N10 C44 H44 127.6 . . ?
C44 C45 N9 107.6(18) . . ?
C44 C45 H45 126.2 . . ?
N9 C45 H45 126.2 . . ?
N9 C46 C47 113.3(14) . . ?
N9 C46 C57 113.3(14) . 2_657 ?
C47 C46 C57 114.0(15) . 2_657 ?
N9 C46 H46 105.0 . . ?
C47 C46 H46 105.0 . . ?
C57 C46 H46 105.0 2_657 . ?
C48 C47 C52 114(2) . . ?
C48 C47 C46 119.5(18) . . ?
C52 C47 C46 125.9(19) . . ?
C49 C48 C47 123(2) . . ?
C49 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C50 C49 C48 120(2) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 119(2) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C51 C52 C47 124(3) . . ?
C51 C52 H52 117.8 . . ?
C47 C52 H52 117.8 . . ?
N11 C53 N10 115.5(15) . . ?
N11 C53 H53A 108.4 . . ?
N10 C53 H53A 108.4 . . ?
N11 C53 H53B 108.4 . . ?
N10 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
N12 C54 N11 105.4(17) . . ?
N12 C54 Ag4 125.0(15) . . ?
N11 C54 Ag4 128.8(15) . . ?
C56 C55 N11 107.2(15) . . ?
C56 C55 H55 126.4 . . ?
N11 C55 H55 126.4 . . ?
C55 C56 N12 105.7(16) . . ?
C55 C56 H56 127.1 . . ?
N12 C56 H56 127.1 . . ?
N12 C57 C58 111.7(15) . . ?
N12 C57 C46 112.7(14) . 2_657 ?
C58 C57 C46 114.7(15) . 2_657 ?
N12 C57 H57 105.6 . . ?
C58 C57 H57 105.6 . . ?
C46 C57 H57 105.6 2_657 . ?
C63 C58 C59 123(2) . . ?
C63 C58 C57 122.9(18) . . ?
C59 C58 C57 115(2) . . ?
C58 C59 C60 116(3) . . ?
C58 C59 H59 122.2 . . ?
C60 C59 H59 122.2 . . ?
C61 C60 C59 121(3) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C60 C61 C62 121(3) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C63 C62 C61 117(3) . . ?
C63 C62 H62 121.3 . . ?
C61 C62 H62 121.3 . . ?
C58 C63 C62 122(3) . . ?
C58 C63 H63 118.8 . . ?
C62 C63 H63 118.8 . . ?
N14 C64 N13 104.4(16) . . ?
N14 C64 Ag4 129.8(13) . . ?
N13 C64 Ag4 125.0(14) . . ?
C66 C65 N14 103(2) . . ?
C66 C65 H65 128.3 . . ?
N14 C65 H65 128.3 . . ?
C65 C66 N13 111(2) . . ?
C65 C66 H66 124.6 . . ?
N13 C66 H66 124.6 . . ?
N14 C67 N15 114.5(16) . . ?
N14 C67 H67A 108.6 . . ?
N15 C67 H67A 108.6 . . ?
N14 C67 H67B 108.6 . . ?
N15 C67 H67B 108.6 . . ?
H67A C67 H67B 107.6 . . ?
N15 C68 N16 101.9(16) . . ?
N15 C68 Ag3 128.3(14) . 2_657 ?
N16 C68 Ag3 128.9(14) . 2_657 ?
N16 C69 C70 104(2) . . ?
N16 C69 H69 128.1 . . ?
C70 C69 H69 128.1 . . ?
N15 C70 C69 105.7(17) . . ?
N15 C70 H70 127.1 . . ?
C69 C70 H70 127.1 . . ?
N13 C71 C72 110.8(19) . . ?
N13 C71 C78 113.5(17) . . ?
C72 C71 C78 109.2(18) . . ?
N13 C71 H71 107.7 . . ?
C72 C71 H71 107.7 . . ?
C78 C71 H71 107.7 . . ?
C73 C72 C77 116(2) . . ?
C73 C72 C71 115(2) . . ?
C77 C72 C71 129(2) . . ?
C72 C73 C74 125(3) . . ?
C72 C73 H73 117.3 . . ?
C74 C73 H73 117.3 . . ?
C75 C74 C73 116(4) . . ?
C75 C74 H74 122.0 . . ?
C73 C74 H74 122.1 . . ?
C74 C75 C76 120(4) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C77 C76 C75 119(4) . . ?
C77 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
C76 C77 C72 120(3) . . ?
C76 C77 H77 119.9 . . ?
C72 C77 H77 119.9 . . ?
N16 C78 C79 114.1(18) 2_657 . ?
N16 C78 C71 108.2(16) 2_657 . ?
C79 C78 C71 116.1(19) . . ?
N16 C78 H78 105.9 2_657 . ?
C79 C78 H78 105.9 . . ?
C71 C78 H78 105.9 . . ?
C80 C79 C84 122(3) . . ?
C80 C79 C78 123(2) . . ?
C84 C79 C78 115(3) . . ?
C79 C80 C81 121(3) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C80 C81 C82 117(3) . . ?
C80 C81 H81 121.4 . . ?
C82 C81 H81 121.4 . . ?
C83 C82 C81 121(3) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C82 C83 C84 119(4) . . ?
C82 C83 H83 120.5 . . ?
C84 C83 H83 120.5 . . ?
C79 C84 C83 120(4) . . ?
C79 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
N19 C87 C88 174(3) . . ?
C87 C88 H88A 120.0 . . ?
C87 C88 H88B 120.0 . . ?
H88A C88 H88B 120.0 . . ?
N18 C89 C90 176(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -1.758
_refine_diff_density_rms         0.169



