# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_rad534_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2012029'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_audit_creation_date             2017-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H8 F12 N2'
_chemical_formula_sum            'C19 H8 F12 N2'
_chemical_formula_weight         492.27
_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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.7048(6)
_cell_length_b                   17.7048(6)
_cell_length_c                   31.8231(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8638.8(7)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0547 before and 0.0506 after correction. The Ratio of minimum to maximum transmission is 0.9283. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelpipeds
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            36951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.632
_diffrn_reflns_theta_min         2.733
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5279
_reflns_number_total             5428
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00178(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+8.4235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5006(10)
 0.4994(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C5(H5), C7(H7), C9(H9), C13(H13), C15(H15), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
F1 F 0.42972(8) 0.38727(7) 0.71013(3) 0.0385(3) Uani 1 1 d . . . . .
F2 F 0.35645(8) 0.43123(9) 0.67522(6) 0.0658(5) Uani 1 1 d . . . . .
F3 F 0.48518(7) 0.46378(6) 0.65528(3) 0.0315(2) Uani 1 1 d . . . . .
F4 F 0.12711(6) 0.06493(8) 0.59114(5) 0.0484(3) Uani 1 1 d . . . . .
F5 F 0.10801(7) 0.12582(10) 0.64519(4) 0.0544(4) Uani 1 1 d . . . . .
F6 F 0.12712(7) 0.18469(8) 0.58514(5) 0.0487(3) Uani 1 1 d . . . . .
F7 F 0.80158(6) 0.12234(7) 0.51038(3) 0.0343(2) Uani 1 1 d . . . . .
F8 F 0.72322(7) 0.09703(7) 0.45543(3) 0.0309(2) Uani 1 1 d . . . . .
F9 F 0.74886(7) -0.00165(7) 0.47846(4) 0.0366(2) Uani 1 1 d . . . . .
F10 F 0.46437(9) -0.23856(7) 0.53118(4) 0.0479(3) Uani 1 1 d . . . . .
F11 F 0.52680(7) -0.20620(7) 0.59105(4) 0.0377(2) Uani 1 1 d . . . . .
F12 F 0.40527(7) -0.21022(6) 0.58342(4) 0.0432(3) Uani 1 1 d . . . . .
N1 N 0.53492(7) 0.23896(7) 0.58182(3) 0.0158(2) Uani 1 1 d . . . . .
H1 H 0.5585 0.2958 0.5843 0.019 Uiso 1 1 calc R . . . .
N2 N 0.57789(7) 0.19953(7) 0.56710(3) 0.0159(2) Uani 1 1 d . . . . .
C1 C 0.45123(8) 0.18105(8) 0.59235(4) 0.0133(2) Uani 1 1 d . . . . .
C2 C 0.43890(7) 0.09863(7) 0.58376(4) 0.0145(2) Uani 1 1 d . . . . .
H2 H 0.3872 0.0440 0.5875 0.017 Uiso 1 1 calc R . . . .
C3 C 0.51975(8) 0.11374(8) 0.56830(4) 0.0135(2) Uani 1 1 d . . . . .
C4 C 0.39323(8) 0.21038(8) 0.60928(4) 0.0137(2) Uani 1 1 d . . . . .
C5 C 0.42745(8) 0.28876(8) 0.63134(4) 0.0154(2) Uani 1 1 d . . . . .
H5 H 0.4884 0.3220 0.6366 0.019 Uiso 1 1 calc R . . . .
C6 C 0.37260(8) 0.31832(8) 0.64569(4) 0.0159(2) Uani 1 1 d . . . . .
C7 C 0.28348(8) 0.27100(8) 0.63836(4) 0.0172(2) Uani 1 1 d . . . . .
H7 H 0.2464 0.2921 0.6476 0.021 Uiso 1 1 calc R . . . .
C8 C 0.24957(8) 0.19177(8) 0.61712(4) 0.0160(2) Uani 1 1 d . . . . .
C9 C 0.30299(8) 0.16106(8) 0.60273(4) 0.0149(2) Uani 1 1 d . . . . .
H9 H 0.2786 0.1067 0.5884 0.018 Uiso 1 1 calc R . . . .
C10 C 0.41018(9) 0.40037(9) 0.67130(4) 0.0214(3) Uani 1 1 d . . . . .
C11 C 0.15304(9) 0.14125(10) 0.60942(5) 0.0240(3) Uani 1 1 d . . . . .
C12 C 0.54689(8) 0.05203(8) 0.55393(4) 0.0139(2) Uani 1 1 d . . . . .
C13 C 0.62217(8) 0.08195(8) 0.52954(4) 0.0152(2) Uani 1 1 d . . . . .
H13 H 0.6540 0.1414 0.5213 0.018 Uiso 1 1 calc R . . . .
C14 C 0.65058(8) 0.02496(8) 0.51738(4) 0.0165(2) Uani 1 1 d . . . . .
C15 C 0.60510(9) -0.06245(8) 0.52874(4) 0.0181(2) Uani 1 1 d . . . . .
H15 H 0.6253 -0.1010 0.5207 0.022 Uiso 1 1 calc R . . . .
C16 C 0.52898(8) -0.09227(8) 0.55232(4) 0.0174(2) Uani 1 1 d . . . . .
C17 C 0.49947(8) -0.03643(8) 0.56469(4) 0.0158(2) Uani 1 1 d . . . . .
H17 H 0.4471 -0.0582 0.5805 0.019 Uiso 1 1 calc R . . . .
C18 C 0.73121(9) 0.05987(9) 0.49063(4) 0.0203(2) Uani 1 1 d . . . . .
C19 C 0.48024(10) -0.18729(9) 0.56445(5) 0.0237(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C10 1.3346(17) . ?
F2 C10 1.3187(17) . ?
F3 C10 1.3388(16) . ?
F4 C11 1.3247(17) . ?
F5 C11 1.3371(18) . ?
F6 C11 1.3237(19) . ?
F7 C18 1.3388(16) . ?
F8 C18 1.3420(17) . ?
F9 C18 1.3321(16) . ?
F10 C19 1.3301(18) . ?
F11 C19 1.3356(18) . ?
F12 C19 1.3238(18) . ?
N1 H1 0.8800 . ?
N1 N2 1.3478(14) . ?
N1 C1 1.3563(15) . ?
N2 C3 1.3434(15) . ?
C1 C2 1.3905(16) . ?
C1 C4 1.4656(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.4071(16) . ?
C3 C12 1.4691(16) . ?
C4 C5 1.3944(16) . ?
C4 C9 1.4013(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3907(17) . ?
C6 C7 1.3871(17) . ?
C6 C10 1.5001(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3939(17) . ?
C8 C9 1.3834(17) . ?
C8 C11 1.5007(18) . ?
C9 H9 0.9500 . ?
C12 C13 1.3977(16) . ?
C12 C17 1.4001(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3888(17) . ?
C14 C15 1.3885(18) . ?
C14 C18 1.5039(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3953(18) . ?
C16 C17 1.3862(17) . ?
C16 C19 1.5074(18) . ?
C17 H17 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
N2 N1 H1 123.8 . . ?
N2 N1 C1 112.37(10) . . ?
C1 N1 H1 123.8 . . ?
C3 N2 N1 105.30(10) . . ?
N1 C1 C2 106.48(10) . . ?
N1 C1 C4 121.14(11) . . ?
C2 C1 C4 132.38(11) . . ?
C1 C2 H2 127.5 . . ?
C1 C2 C3 104.97(9) . . ?
C3 C2 H2 127.5 . . ?
N2 C3 C2 110.88(10) . . ?
N2 C3 C12 118.78(10) . . ?
C2 C3 C12 130.34(11) . . ?
C5 C4 C1 120.33(11) . . ?
C5 C4 C9 119.19(11) . . ?
C9 C4 C1 120.46(10) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.14(11) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C10 119.20(11) . . ?
C7 C6 C5 120.99(11) . . ?
C7 C6 C10 119.74(11) . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.48(11) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 C11 117.90(11) . . ?
C9 C8 C7 121.40(11) . . ?
C9 C8 C11 120.68(11) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.75(11) . . ?
C8 C9 H9 120.1 . . ?
F1 C10 F3 105.30(11) . . ?
F1 C10 C6 111.26(12) . . ?
F2 C10 F1 106.72(13) . . ?
F2 C10 F3 107.88(14) . . ?
F2 C10 C6 112.96(12) . . ?
F3 C10 C6 112.27(11) . . ?
F4 C11 F5 107.36(14) . . ?
F4 C11 C8 112.97(11) . . ?
F5 C11 C8 111.59(12) . . ?
F6 C11 F4 106.99(13) . . ?
F6 C11 F5 105.72(13) . . ?
F6 C11 C8 111.80(12) . . ?
C13 C12 C3 119.70(11) . . ?
C13 C12 C17 118.99(11) . . ?
C17 C12 C3 121.31(11) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.17(11) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C18 118.24(11) . . ?
C15 C14 C13 121.22(11) . . ?
C15 C14 C18 120.52(11) . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.29(11) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C19 117.74(11) . . ?
C17 C16 C15 121.34(11) . . ?
C17 C16 C19 120.91(12) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 119.95(11) . . ?
C16 C17 H17 120.0 . . ?
F7 C18 F8 105.64(12) . . ?
F7 C18 C14 111.95(10) . . ?
F8 C18 C14 111.27(12) . . ?
F9 C18 F7 108.07(12) . . ?
F9 C18 F8 106.46(11) . . ?
F9 C18 C14 113.01(11) . . ?
F10 C19 F11 106.25(13) . . ?
F10 C19 C16 111.43(12) . . ?
F11 C19 C16 111.19(12) . . ?
F12 C19 F10 108.45(13) . . ?
F12 C19 F11 106.50(13) . . ?
F12 C19 C16 112.69(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5006(10)
2 0.4994(10)
####################################################################### 
# 
# 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_rad378_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2012031'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_audit_creation_date             2020-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_vrf_PLAT910_rad378_0m_a         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note  
RESPONSE: these are partially obstructed by hardware
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H21 Ag3 F36 N6, C H2 Cl2'
_chemical_formula_sum            'C58 H23 Ag3 Cl2 F36 N6'
_chemical_formula_weight         1882.33
_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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6941(5)
_cell_length_b                   15.8573(8)
_cell_length_c                   26.1433(13)
_cell_angle_alpha                89.287(2)
_cell_angle_beta                 85.728(2)
_cell_angle_gamma                87.428(2)
_cell_volume                     3590.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.3352
_exptl_absorpt_correction_T_min  0.2863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0846 before and 0.0373 after correction. The Ratio of minimum to maximum transmission is 0.8541. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37199
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.884
_diffrn_ambient_temperature      299.06
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9765
_reflns_number_total             14836
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1170
_refine_ls_number_reflns         14836
_refine_ls_number_restraints     1905
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+4.4005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1945
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-C58 = Cl2-C58
 1.7602 with sigma of 0.002
 Cl1-Cl2
 2.9338 with sigma of 0.004
 F13-C29 \\sim F14-C29 \\sim F15-C29 \\sim F16-C30 \\sim F17A-C30 \\sim F17-C30
\\sim F18A-C30 \\sim F18-
 C30 \\sim F16A-C30 \\sim F19A-C37 \\sim F20-C37 \\sim F20A-C37 \\sim F21-C37
\\sim F21A-C37 \\sim F19-C37
 \\sim F30-C49 \\sim F29-C49 \\sim F28-C49 \\sim F25A-C48 \\sim F27-C48 \\sim
F27A-C48 \\sim F26-C48 \\sim F26A-
 C48 \\sim F25-C48 \\sim F31-C56 \\sim F32A-C56 \\sim F32-C56 \\sim F33A-C56
\\sim F33-C56 \\sim F31A-C56 ~
 F34-C57 \\sim F35-C57 \\sim F36-C57 \\sim F1A-C10 \\sim F1-C10 \\sim F2-C10
\\sim F2A-C10 \\sim F3-C10 ~
 F3A-C10 \\sim F6-C11 \\sim F4A-C11 \\sim F4-C11 \\sim F5A-C11 \\sim F5-C11
\\sim F6A-C11 \\sim F8-C18 ~
 F8A-C18 \\sim F9-C18 \\sim F9A-C18 \\sim F7-C18 \\sim F7A-C18 \\sim F12-C19
\\sim F11-C19 \\sim F10-C19
 with sigma of 0.008
 F24-C38 \\sim F23-C38 \\sim F22-C38
 with sigma of 0.005
 F23A-C38 \\sim F23-C38 \\sim F24A-C38 \\sim F24-C38 \\sim F22A-C38 \\sim
F22-C38
 with sigma of 0.008
 F22-F23 \\sim F22-F24 \\sim F23-F24 \\sim F22A-F23A \\sim F22A-F24A \\sim
F23A-F24A
 with sigma of 0.01
3. Rigid bond restraints
 F22, F23, F24, F22A, F23A, F24A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Cl1, Cl2
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
 C58
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
4. Uiso/Uaniso restraints and constraints
F22 \\sim F23 \\sim F24 \\sim F22A \\sim F23A \\sim F24A: within 1.7A with
sigma of 0.008 and sigma for terminal atoms of 0.008
Cl1 \\sim Cl2: within 1.7A with sigma of 0.008 and sigma for terminal atoms of
0.008
C58: within 1.7A with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(Cl2) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C58) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F28) \\sim Ueq,
Uanis(F29) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F35)
\\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq,
Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F26) \\sim Ueq,
Uanis(F27) \\sim Ueq, Uanis(F31) \\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F33)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7A)
\\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9A) \\sim Ueq, Uanis(F16A) \\sim Ueq,
Uanis(F17A) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(F19A) \\sim Ueq,
Uanis(F20A) \\sim Ueq, Uanis(F21A) \\sim Ueq, Uanis(F22A) \\sim Ueq,
Uanis(F23A) \\sim Ueq, Uanis(F24A) \\sim Ueq, Uanis(F25A) \\sim Ueq,
Uanis(F26A) \\sim Ueq, Uanis(F27A) \\sim Ueq, Uanis(F31A) \\sim Ueq,
Uanis(F32A) \\sim Ueq, Uanis(F33A) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.008
5. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(F31A)=Sof(F32A)=Sof(F33A)=1-FVAR(2)
 Sof(F31)=Sof(F32)=Sof(F33)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F25A)=Sof(F26A)=Sof(F27A)=1-FVAR(5)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(5)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(6)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(6)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(7)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(7)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(8)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(8)
6.a Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C9(H9), C13(H13), C15(H15), C17(H17), C21(H21),
 C24(H24), C26(H26), C28(H28), C32(H32), C34(H34), C36(H36), C40(H40), C43(H43),
  C45(H45), C47(H47), C51(H51), C53(H53), C55(H55)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ag1 Ag 0.48066(6) 0.45860(3) 0.26159(2) 0.06408(16) Uani 1 1 d . . . . .
Ag2 Ag 0.43369(6) 0.64287(3) 0.19306(2) 0.06904(17) Uani 1 1 d . . . . .
Ag3 Ag 0.31425(6) 0.63683(3) 0.31853(2) 0.06336(16) Uani 1 1 d . . . . .
F10 F 0.6614(8) 0.8725(5) 0.1043(4) 0.181(3) Uani 1 1 d D U . . .
F11 F 0.8552(9) 0.8249(4) 0.1392(3) 0.161(2) Uani 1 1 d D U . . .
F12 F 0.8841(9) 0.8785(4) 0.0685(3) 0.159(2) Uani 1 1 d D U . . .
F13 F 0.3461(10) 0.6491(4) 0.0351(3) 0.171(3) Uani 1 1 d D U . . .
F14 F 0.4116(9) 0.7351(5) -0.0175(3) 0.166(3) Uani 1 1 d D U . . .
F15 F 0.1826(8) 0.7214(5) -0.0062(3) 0.167(3) Uani 1 1 d D U . . .
F28 F 0.1662(7) 0.5723(5) 0.6087(2) 0.141(2) Uani 1 1 d D U . . .
F29 F -0.0256(6) 0.5718(4) 0.5670(2) 0.1247(18) Uani 1 1 d D U . . .
F30 F 0.0391(9) 0.6837(4) 0.6025(3) 0.163(3) Uani 1 1 d D U . . .
F34 F 0.8146(7) 0.1155(3) 0.2699(2) 0.1303(19) Uani 1 1 d D U . . .
F35 F 0.9309(5) 0.1933(4) 0.3167(2) 0.1172(16) Uani 1 1 d D U . . .
F36 F 0.8308(6) 0.2421(4) 0.2512(2) 0.1158(16) Uani 1 1 d D U . . .
F1 F 0.341(3) 0.1083(13) 0.2567(9) 0.128(9) Uani 0.289(18) 1 d D U P A 1
F2 F 0.231(4) 0.2279(16) 0.2561(12) 0.154(13) Uani 0.289(18) 1 d D U P A 1
F3 F 0.211(3) 0.1263(19) 0.1982(8) 0.128(9) Uani 0.289(18) 1 d D U P A 1
F4 F 0.7962(17) 0.0356(5) 0.1506(5) 0.132(4) Uani 0.599(16) 1 d D U P B 1
F5 F 0.8055(16) 0.0988(10) 0.0791(3) 0.123(4) Uani 0.599(16) 1 d D U P B 1
F6 F 0.9460(9) 0.1341(7) 0.1373(6) 0.129(4) Uani 0.599(16) 1 d D U P B 1
F7 F 0.7408(18) 0.5764(9) -0.0740(5) 0.121(5) Uani 0.516(16) 1 d D U P C 1
F8 F 0.748(2) 0.7026(9) -0.0831(5) 0.160(6) Uani 0.516(16) 1 d D U P C 1
F9 F 0.9550(10) 0.6311(12) -0.0715(5) 0.125(5) Uani 0.516(16) 1 d D U P C 1
F16 F 0.4452(11) 1.0469(7) 0.0702(6) 0.132(5) Uani 0.551(15) 1 d D U P D 1
F17 F 0.305(2) 1.0361(9) 0.0164(3) 0.141(5) Uani 0.551(15) 1 d D U P D 1
F18 F 0.2233(17) 1.0780(7) 0.0964(5) 0.121(4) Uani 0.551(15) 1 d D U P D 1
F19 F -0.0232(12) 1.0133(6) 0.4481(4) 0.127(4) Uani 0.628(14) 1 d D U P E 1
F20 F -0.2615(12) 0.9900(8) 0.4436(6) 0.147(5) Uani 0.628(14) 1 d D U P E 1
F21 F -0.1222(16) 1.0451(6) 0.3833(4) 0.121(4) Uani 0.628(14) 1 d D U P E 1
F22 F -0.2990(11) 0.6518(9) 0.4219(6) 0.130(3) Uani 0.459(12) 1 d D U P F 1
F23 F -0.1629(19) 0.6852(8) 0.4839(3) 0.127(3) Uani 0.459(12) 1 d D U P F 1
F24 F -0.0633(13) 0.6058(7) 0.4236(5) 0.103(3) Uani 0.459(12) 1 d D U P F 1
F25 F 0.322(2) 0.8758(9) 0.4991(5) 0.139(6) Uani 0.418(13) 1 d D U P G 1
F26 F 0.5040(9) 0.8346(9) 0.4548(8) 0.115(5) Uani 0.418(13) 1 d D U P G 1
F27 F 0.3091(19) 0.8494(8) 0.4142(5) 0.116(5) Uani 0.418(13) 1 d D U P G 1
F31 F 0.2695(17) 0.1191(8) 0.4424(4) 0.116(4) Uani 0.509(15) 1 d D U P H 1
F32 F 0.2323(15) 0.0877(10) 0.3674(5) 0.131(5) Uani 0.509(15) 1 d D U P H 1
F33 F 0.4234(16) 0.0299(7) 0.4045(9) 0.156(6) Uani 0.509(15) 1 d D U P H 1
F1A F 0.2767(11) 0.2039(7) 0.2711(3) 0.109(3) Uani 0.711(18) 1 d D U P A 2
F2A F 0.1732(9) 0.1914(8) 0.2018(3) 0.125(4) Uani 0.711(18) 1 d D U P A 2
F3A F 0.2953(16) 0.0874(5) 0.2308(7) 0.161(5) Uani 0.711(18) 1 d D U P A 2
F4A F 0.887(2) 0.0645(13) 0.1597(5) 0.125(6) Uani 0.401(16) 1 d D U P B 2
F5A F 0.753(2) 0.0602(11) 0.0951(7) 0.125(6) Uani 0.401(16) 1 d D U P B 2
F6A F 0.9120(19) 0.1455(8) 0.0966(8) 0.126(6) Uani 0.401(16) 1 d D U P B 2
F7A F 0.6870(14) 0.6216(12) -0.0783(5) 0.123(5) Uani 0.484(16) 1 d D U P C 2
F8A F 0.891(2) 0.6992(9) -0.0789(5) 0.135(6) Uani 0.484(16) 1 d D U P C 2
F9A F 0.9169(19) 0.5784(11) -0.0621(6) 0.154(7) Uani 0.484(16) 1 d D U P C 2
F16A F 0.308(2) 1.0777(9) 0.1037(5) 0.116(5) Uani 0.449(15) 1 d D U P D 2
F17A F 0.411(2) 1.0412(11) 0.0315(7) 0.142(6) Uani 0.449(15) 1 d D U P D 2
F18A F 0.1756(14) 1.0508(8) 0.0437(6) 0.127(6) Uani 0.449(15) 1 d D U P D 2
F19A F -0.151(3) 0.9775(11) 0.4685(3) 0.127(7) Uani 0.372(14) 1 d D U P E 2
F20A F -0.2669(14) 1.0056(11) 0.4067(9) 0.128(6) Uani 0.372(14) 1 d D U P E 2
F21A F -0.043(3) 1.0467(12) 0.3998(10) 0.166(10) Uani 0.372(14) 1 d D U P E 2
F22A F -0.2502(13) 0.6342(8) 0.4006(4) 0.128(3) Uani 0.541(12) 1 d D U P F 2
F23A F -0.2583(15) 0.6898(7) 0.4739(4) 0.133(3) Uani 0.541(12) 1 d D U P F 2
F24A F -0.0540(11) 0.6165(7) 0.4459(5) 0.108(3) Uani 0.541(12) 1 d D U P F 2
F25A F 0.2402(10) 0.8829(5) 0.4614(5) 0.117(4) Uani 0.582(13) 1 d D U P G 2
F26A F 0.4555(17) 0.8511(8) 0.4908(5) 0.143(5) Uani 0.582(13) 1 d D U P G 2
F27A F 0.4429(18) 0.8366(7) 0.4171(5) 0.141(5) Uani 0.582(13) 1 d D U P G 2
F31A F 0.3982(17) 0.0636(10) 0.4383(5) 0.136(5) Uani 0.491(15) 1 d D U P H 2
F32A F 0.2015(13) 0.1290(9) 0.4127(9) 0.153(6) Uani 0.491(15) 1 d D U P H 2
F33A F 0.335(2) 0.0370(7) 0.3669(5) 0.128(5) Uani 0.491(15) 1 d D U P H 2
N1 N 0.5367(6) 0.4636(3) 0.18281(17) 0.0657(13) Uani 1 1 d . . . . .
N2 N 0.5660(6) 0.5413(3) 0.16190(18) 0.0667(13) Uani 1 1 d . . . . .
N3 N 0.2811(6) 0.7385(3) 0.22281(18) 0.0673(13) Uani 1 1 d . . . . .
N4 N 0.2265(6) 0.7335(3) 0.27262(18) 0.0637(12) Uani 1 1 d . . . . .
N5 N 0.3920(5) 0.5371(3) 0.36338(17) 0.0558(11) Uani 1 1 d . . . . .
N6 N 0.4382(6) 0.4629(3) 0.34058(16) 0.0561(11) Uani 1 1 d . . . . .
C1 C 0.6001(7) 0.4044(4) 0.1502(2) 0.0598(14) Uani 1 1 d . . . . .
C2 C 0.6710(7) 0.4446(4) 0.1080(2) 0.0646(15) Uani 1 1 d . . . . .
H2 H 0.724833 0.419235 0.079784 0.077 Uiso 1 1 calc R . . . .
C3 C 0.6457(7) 0.5295(4) 0.1163(2) 0.0616(14) Uani 1 1 d . . . . .
C4 C 0.5858(7) 0.3139(4) 0.1603(2) 0.0598(14) Uani 1 1 d . . . . .
C5 C 0.4567(8) 0.2832(4) 0.1880(2) 0.0709(17) Uani 1 1 d . . . . .
H5 H 0.378798 0.320903 0.200947 0.085 Uiso 1 1 calc R . . . .
C6 C 0.4425(8) 0.1991(5) 0.1966(3) 0.0737(17) Uani 1 1 d . . . . .
C7 C 0.5575(10) 0.1421(5) 0.1766(3) 0.085(2) Uani 1 1 d . . . . .
H7 H 0.547152 0.084493 0.181827 0.103 Uiso 1 1 calc R . . . .
C8 C 0.6845(8) 0.1704(4) 0.1496(3) 0.0725(17) Uani 1 1 d . . . . .
C9 C 0.6995(7) 0.2560(4) 0.1411(2) 0.0658(15) Uani 1 1 d . . . . .
H9 H 0.786584 0.274945 0.122314 0.079 Uiso 1 1 calc R . . . .
C10 C 0.2975(10) 0.1697(5) 0.2257(3) 0.105(3) Uani 1 1 d D . . . .
C11 C 0.8086(9) 0.1101(4) 0.1282(2) 0.099(3) Uani 1 1 d D . . . .
C12 C 0.6976(7) 0.6010(4) 0.0837(2) 0.0652(15) Uani 1 1 d . . . . .
C13 C 0.7269(8) 0.5892(5) 0.0308(2) 0.0759(18) Uani 1 1 d . . . . .
H13 H 0.713363 0.536995 0.016393 0.091 Uiso 1 1 calc R . . . .
C14 C 0.7767(9) 0.6571(6) -0.0002(3) 0.085(2) Uani 1 1 d . U . . .
C15 C 0.7937(9) 0.7337(6) 0.0208(3) 0.090(2) Uani 1 1 d . . . . .
H15 H 0.824090 0.778719 -0.000158 0.108 Uiso 1 1 calc R . . . .
C16 C 0.7665(8) 0.7454(4) 0.0725(3) 0.0748(17) Uani 1 1 d . . . . .
C17 C 0.7183(8) 0.6799(4) 0.1036(3) 0.0723(17) Uani 1 1 d . . . . .
H17 H 0.699136 0.688574 0.138693 0.087 Uiso 1 1 calc R . . . .
C18 C 0.8100(9) 0.6405(6) -0.0565(4) 0.121(3) Uani 1 1 d D U . . .
C19 C 0.7910(8) 0.8295(5) 0.0955(3) 0.102(3) Uani 1 1 d D . . . .
C20 C 0.2168(7) 0.8088(4) 0.2016(2) 0.0643(15) Uani 1 1 d . . . . .
C21 C 0.1217(7) 0.8486(4) 0.2387(2) 0.0652(16) Uani 1 1 d . . . . .
H21 H 0.064061 0.898841 0.235083 0.078 Uiso 1 1 calc R . . . .
C22 C 0.1282(7) 0.7992(4) 0.2825(2) 0.0590(14) Uani 1 1 d . . . . .
C23 C 0.2490(7) 0.8297(4) 0.1471(2) 0.0626(15) Uani 1 1 d . . . . .
C24 C 0.2620(8) 0.7679(5) 0.1097(2) 0.0755(18) Uani 1 1 d . . . . .
H24 H 0.251652 0.711594 0.119197 0.091 Uiso 1 1 calc R . . . .
C25 C 0.2898(9) 0.7891(5) 0.0589(2) 0.0791(19) Uani 1 1 d . . . . .
C26 C 0.3000(8) 0.8712(6) 0.0445(2) 0.087(2) Uani 1 1 d . . . . .
H26 H 0.316209 0.885142 0.009907 0.104 Uiso 1 1 calc R . . . .
C27 C 0.2865(8) 0.9344(5) 0.0808(3) 0.0773(18) Uani 1 1 d . . . . .
C28 C 0.2614(7) 0.9132(4) 0.1322(2) 0.0683(16) Uani 1 1 d . . . . .
H28 H 0.252856 0.955383 0.156836 0.082 Uiso 1 1 calc R . . . .
C29 C 0.3041(8) 0.7250(5) 0.0197(3) 0.103(3) Uani 1 1 d D U . . .
C30 C 0.3015(9) 1.0249(5) 0.0659(2) 0.100(3) Uani 1 1 d D . . . .
C31 C 0.0405(7) 0.8089(4) 0.3326(2) 0.0606(14) Uani 1 1 d . . . . .
C32 C 0.0026(7) 0.8885(4) 0.3528(2) 0.0637(15) Uani 1 1 d . . . . .
H32 H 0.036656 0.936238 0.335098 0.076 Uiso 1 1 calc R . . . .
C33 C -0.0838(7) 0.8972(5) 0.3981(2) 0.0713(17) Uani 1 1 d . . . . .
C34 C -0.1350(8) 0.8290(5) 0.4257(3) 0.082(2) Uani 1 1 d . . . . .
H34 H -0.192375 0.836201 0.456921 0.098 Uiso 1 1 calc R . . . .
C35 C -0.1005(8) 0.7496(5) 0.4065(3) 0.082(2) Uani 1 1 d . . . . .
C36 C -0.0134(7) 0.7397(5) 0.3602(3) 0.0742(18) Uani 1 1 d . . . . .
H36 H 0.009365 0.685775 0.347455 0.089 Uiso 1 1 calc R . . . .
C37 C -0.1254(8) 0.9852(5) 0.4187(3) 0.103(3) Uani 1 1 d D . . . .
C38 C -0.1586(7) 0.6744(5) 0.4326(2) 0.112(3) Uani 1 1 d D . . . .
C39 C 0.3733(6) 0.5232(3) 0.41432(19) 0.0503(12) Uani 1 1 d . . . . .
C40 C 0.4061(6) 0.4397(4) 0.4247(2) 0.0535(12) Uani 1 1 d . . . . .
H40 H 0.402300 0.412765 0.456594 0.064 Uiso 1 1 calc R . . . .
C41 C 0.4465(6) 0.4042(3) 0.3770(2) 0.0530(12) Uani 1 1 d . . . . .
C42 C 0.3222(6) 0.5923(4) 0.4499(2) 0.0541(13) Uani 1 1 d . . . . .
C43 C 0.3630(7) 0.6744(4) 0.4395(2) 0.0641(15) Uani 1 1 d . . . . .
H43 H 0.423876 0.686391 0.409808 0.077 Uiso 1 1 calc R . . . .
C44 C 0.3139(8) 0.7394(4) 0.4730(3) 0.0771(19) Uani 1 1 d . . . . .
C45 C 0.2259(8) 0.7218(5) 0.5175(3) 0.085(2) Uani 1 1 d . . . . .
H45 H 0.194175 0.764889 0.540262 0.102 Uiso 1 1 calc R . . . .
C46 C 0.1849(7) 0.6398(5) 0.5283(3) 0.078(2) Uani 1 1 d . . . . .
C47 C 0.2344(7) 0.5753(4) 0.4955(2) 0.0614(15) Uani 1 1 d . . . . .
H47 H 0.209286 0.520137 0.503752 0.074 Uiso 1 1 calc R . . . .
C48 C 0.3550(8) 0.8274(4) 0.4594(3) 0.100(3) Uani 1 1 d D . . . .
C49 C 0.0902(7) 0.6180(4) 0.5759(3) 0.094(2) Uani 1 1 d D U . . .
C50 C 0.4932(7) 0.3147(3) 0.3653(2) 0.0550(13) Uani 1 1 d . . . . .
C51 C 0.4058(7) 0.2511(4) 0.3861(2) 0.0663(15) Uani 1 1 d . . . . .
H51 H 0.317608 0.264331 0.407314 0.080 Uiso 1 1 calc R . . . .
C52 C 0.4475(8) 0.1676(4) 0.3757(3) 0.0750(17) Uani 1 1 d . . . . .
C53 C 0.5742(8) 0.1473(4) 0.3438(3) 0.0743(18) Uani 1 1 d . . . . .
H53 H 0.600255 0.091094 0.336183 0.089 Uiso 1 1 calc R . . . .
C54 C 0.6639(7) 0.2104(4) 0.3228(2) 0.0652(15) Uani 1 1 d . . . . .
C55 C 0.6232(7) 0.2938(4) 0.3328(2) 0.0567(13) Uani 1 1 d . . . . .
H55 H 0.682448 0.336175 0.317765 0.068 Uiso 1 1 calc R . . . .
C56 C 0.3416(9) 0.1001(5) 0.3982(3) 0.105(3) Uani 1 1 d D U . . .
C57 C 0.8098(7) 0.1906(3) 0.2901(2) 0.082(2) Uani 1 1 d D . . . .
Cl1 Cl 0.6436(6) 0.7502(3) 0.2871(3) 0.239(2) Uani 1 1 d D U . . .
Cl2 Cl 0.6543(8) 0.9291(3) 0.2609(3) 0.271(3) Uani 1 1 d D U . . .
C58 C 0.5555(17) 0.8514(4) 0.2971(7) 0.246(9) Uani 1 1 d D U . . .
H58A H 0.449750 0.851344 0.287624 0.295 Uiso 1 1 calc R . . . .
H58B H 0.553292 0.865049 0.333202 0.295 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.082(4) . ?
Ag1 N6 2.072(4) . ?
Ag2 Ag3 3.3676(6) . ?
Ag2 N2 2.076(5) . ?
Ag2 N3 2.087(5) . ?
Ag3 N4 2.088(5) . ?
Ag3 N5 2.076(5) . ?
F10 C19 1.298(5) . ?
F11 C19 1.309(5) . ?
F12 C19 1.310(5) . ?
F13 C29 1.309(5) . ?
F14 C29 1.311(5) . ?
F15 C29 1.299(5) . ?
F28 C49 1.313(5) . ?
F29 C49 1.307(5) . ?
F30 C49 1.304(5) . ?
F34 C57 1.306(5) . ?
F35 C57 1.306(5) . ?
F36 C57 1.304(5) . ?
F1 C10 1.318(6) . ?
F2 C10 1.311(6) . ?
F3 C10 1.304(6) . ?
F4 C11 1.317(6) . ?
F5 C11 1.302(6) . ?
F6 C11 1.308(6) . ?
F7 C18 1.308(6) . ?
F8 C18 1.317(6) . ?
F9 C18 1.295(6) . ?
F16 C30 1.325(6) . ?
F17 C30 1.303(6) . ?
F18 C30 1.301(6) . ?
F19 C37 1.313(6) . ?
F20 C37 1.307(5) . ?
F21 C37 1.316(6) . ?
F22 C38 1.338(6) . ?
F23 C38 1.352(6) . ?
F24 C38 1.350(6) . ?
F25 C48 1.304(6) . ?
F26 C48 1.302(6) . ?
F27 C48 1.312(6) . ?
F31 C56 1.305(6) . ?
F32 C56 1.313(6) . ?
F33 C56 1.310(6) . ?
F1A C10 1.309(5) . ?
F2A C10 1.317(6) . ?
F3A C10 1.310(6) . ?
F4A C11 1.302(6) . ?
F5A C11 1.311(6) . ?
F6A C11 1.315(6) . ?
F7A C18 1.297(6) . ?
F8A C18 1.300(6) . ?
F9A C18 1.325(6) . ?
F16A C30 1.310(6) . ?
F17A C30 1.295(6) . ?
F18A C30 1.325(6) . ?
F19A C37 1.310(6) . ?
F20A C37 1.317(6) . ?
F21A C37 1.305(6) . ?
F22A C38 1.378(7) . ?
F23A C38 1.351(7) . ?
F24A C38 1.325(7) . ?
F25A C48 1.300(5) . ?
F26A C48 1.313(6) . ?
F27A C48 1.306(6) . ?
F31A C56 1.309(6) . ?
F32A C56 1.313(6) . ?
F33A C56 1.305(6) . ?
N1 N2 1.369(7) . ?
N1 C1 1.347(7) . ?
N2 C3 1.343(7) . ?
N3 N4 1.355(6) . ?
N3 C20 1.356(8) . ?
N4 C22 1.333(7) . ?
N5 N6 1.356(6) . ?
N5 C39 1.346(7) . ?
N6 C41 1.327(7) . ?
C1 C2 1.386(8) . ?
C1 C4 1.465(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(8) . ?
C3 C12 1.477(9) . ?
C4 C5 1.394(9) . ?
C4 C9 1.389(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(10) . ?
C6 C7 1.393(10) . ?
C6 C10 1.512(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.355(10) . ?
C8 C9 1.384(9) . ?
C8 C11 1.490(9) . ?
C9 H9 0.9300 . ?
C12 C13 1.400(8) . ?
C12 C17 1.385(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(10) . ?
C14 C15 1.359(11) . ?
C14 C18 1.503(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(11) . ?
C16 C17 1.373(10) . ?
C16 C19 1.500(11) . ?
C17 H17 0.9300 . ?
C20 C21 1.367(8) . ?
C20 C23 1.469(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(8) . ?
C22 C31 1.473(8) . ?
C23 C24 1.388(9) . ?
C23 C28 1.382(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(9) . ?
C25 C26 1.355(11) . ?
C25 C29 1.449(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(11) . ?
C27 C28 1.386(9) . ?
C27 C30 1.491(11) . ?
C28 H28 0.9300 . ?
C31 C32 1.390(8) . ?
C31 C36 1.385(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.361(8) . ?
C33 C34 1.364(10) . ?
C33 C37 1.520(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(11) . ?
C35 C36 1.385(9) . ?
C35 C38 1.457(11) . ?
C36 H36 0.9300 . ?
C39 C40 1.370(8) . ?
C39 C42 1.478(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(7) . ?
C41 C50 1.488(7) . ?
C42 C43 1.384(9) . ?
C42 C47 1.396(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.391(8) . ?
C44 C45 1.376(10) . ?
C44 C48 1.490(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(11) . ?
C46 C47 1.376(8) . ?
C46 C49 1.486(10) . ?
C47 H47 0.9300 . ?
C50 C51 1.372(8) . ?
C50 C55 1.394(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.382(9) . ?
C52 C53 1.361(10) . ?
C52 C56 1.526(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.380(9) . ?
C54 C55 1.377(8) . ?
C54 C57 1.500(9) . ?
C55 H55 0.9300 . ?
Cl1 C58 1.761(2) . ?
Cl2 C58 1.759(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ag1 N1 174.7(2) . . ?
N2 Ag2 Ag3 118.75(14) . . ?
N2 Ag2 N3 174.2(2) . . ?
N3 Ag2 Ag3 61.12(14) . . ?
N4 Ag3 Ag2 61.18(12) . . ?
N5 Ag3 Ag2 118.87(12) . . ?
N5 Ag3 N4 177.1(2) . . ?
N2 N1 Ag1 116.8(3) . . ?
C1 N1 Ag1 131.0(4) . . ?
C1 N1 N2 108.2(5) . . ?
N1 N2 Ag2 116.5(3) . . ?
C3 N2 Ag2 132.7(4) . . ?
C3 N2 N1 107.9(5) . . ?
N4 N3 Ag2 118.8(4) . . ?
N4 N3 C20 108.4(4) . . ?
C20 N3 Ag2 132.7(4) . . ?
N3 N4 Ag3 118.6(3) . . ?
C22 N4 Ag3 132.9(4) . . ?
C22 N4 N3 108.3(5) . . ?
N6 N5 Ag3 119.1(3) . . ?
C39 N5 Ag3 130.9(4) . . ?
C39 N5 N6 108.0(4) . . ?
N5 N6 Ag1 119.7(3) . . ?
C41 N6 Ag1 132.4(4) . . ?
C41 N6 N5 107.9(4) . . ?
N1 C1 C2 108.5(5) . . ?
N1 C1 C4 122.3(5) . . ?
C2 C1 C4 129.1(5) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 C1 106.0(5) . . ?
C3 C2 H2 127.0 . . ?
N2 C3 C2 109.3(5) . . ?
N2 C3 C12 122.0(5) . . ?
C2 C3 C12 128.7(5) . . ?
C5 C4 C1 121.3(5) . . ?
C9 C4 C1 120.6(6) . . ?
C9 C4 C5 118.1(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.6(7) . . ?
C5 C6 C10 118.6(6) . . ?
C7 C6 C10 121.7(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 C11 120.8(7) . . ?
C9 C8 C11 119.0(7) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(6) . . ?
C8 C9 H9 119.7 . . ?
F1 C10 C6 106.7(12) . . ?
F2 C10 F1 105(2) . . ?
F2 C10 C6 112.5(16) . . ?
F3 C10 F1 98.0(16) . . ?
F3 C10 F2 118(2) . . ?
F3 C10 C6 114.0(12) . . ?
F1A C10 F2A 105.9(9) . . ?
F1A C10 F3A 109.0(10) . . ?
F1A C10 C6 111.5(7) . . ?
F2A C10 C6 111.6(7) . . ?
F3A C10 F2A 105.1(10) . . ?
F3A C10 C6 113.2(8) . . ?
F4 C11 C8 110.4(7) . . ?
F5 C11 F4 107.1(9) . . ?
F5 C11 F6 108.4(10) . . ?
F5 C11 C8 113.3(7) . . ?
F6 C11 F4 105.4(10) . . ?
F6 C11 C8 111.8(7) . . ?
F4A C11 F5A 108.8(13) . . ?
F4A C11 F6A 105.5(13) . . ?
F4A C11 C8 118.9(9) . . ?
F5A C11 F6A 97.7(12) . . ?
F5A C11 C8 110.1(9) . . ?
F6A C11 C8 113.7(8) . . ?
C13 C12 C3 119.3(6) . . ?
C17 C12 C3 122.1(5) . . ?
C17 C12 C13 118.5(6) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(7) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C18 117.2(7) . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 C18 122.6(7) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(7) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 120.1(7) . . ?
C15 C16 C19 120.1(7) . . ?
C17 C16 C19 119.8(7) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.1(6) . . ?
C16 C17 H17 119.5 . . ?
F7 C18 F8 100.3(12) . . ?
F7 C18 C14 115.2(8) . . ?
F8 C18 C14 109.3(9) . . ?
F9 C18 F7 107.2(11) . . ?
F9 C18 F8 108.8(12) . . ?
F9 C18 C14 115.0(9) . . ?
F7A C18 F8A 116.1(12) . . ?
F7A C18 F9A 110.5(13) . . ?
F7A C18 C14 112.0(9) . . ?
F8A C18 F9A 97.1(12) . . ?
F8A C18 C14 111.6(9) . . ?
F9A C18 C14 108.5(10) . . ?
F10 C19 F11 106.1(8) . . ?
F10 C19 F12 106.8(8) . . ?
F10 C19 C16 111.4(7) . . ?
F11 C19 F12 101.6(8) . . ?
F11 C19 C16 114.1(6) . . ?
F12 C19 C16 116.0(7) . . ?
N3 C20 C21 108.1(5) . . ?
N3 C20 C23 121.3(5) . . ?
C21 C20 C23 130.6(6) . . ?
C20 C21 H21 126.8 . . ?
C20 C21 C22 106.4(5) . . ?
C22 C21 H21 126.8 . . ?
N4 C22 C21 108.8(5) . . ?
N4 C22 C31 121.6(5) . . ?
C21 C22 C31 129.5(5) . . ?
C24 C23 C20 121.6(6) . . ?
C28 C23 C20 119.5(5) . . ?
C28 C23 C24 118.9(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(7) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C29 121.0(7) . . ?
C26 C25 C24 120.3(7) . . ?
C26 C25 C29 118.7(6) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(6) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 119.5(7) . . ?
C26 C27 C30 121.4(6) . . ?
C28 C27 C30 119.1(6) . . ?
C23 C28 C27 120.2(6) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
F13 C29 F14 99.2(7) . . ?
F13 C29 C25 115.5(6) . . ?
F14 C29 C25 116.2(7) . . ?
F15 C29 F13 109.7(8) . . ?
F15 C29 F14 100.8(7) . . ?
F15 C29 C25 113.6(6) . . ?
F16 C30 C27 109.8(8) . . ?
F17 C30 F16 95.3(10) . . ?
F17 C30 C27 112.0(8) . . ?
F18 C30 F16 102.0(10) . . ?
F18 C30 F17 120.2(11) . . ?
F18 C30 C27 114.7(8) . . ?
F16A C30 F18A 103.9(11) . . ?
F16A C30 C27 116.0(9) . . ?
F17A C30 F16A 107.9(13) . . ?
F17A C30 F18A 103.0(12) . . ?
F17A C30 C27 116.3(10) . . ?
F18A C30 C27 108.2(8) . . ?
C32 C31 C22 120.8(5) . . ?
C36 C31 C22 121.5(6) . . ?
C36 C31 C32 117.6(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 121.8(7) . . ?
C32 C33 C37 119.3(6) . . ?
C34 C33 C37 118.9(6) . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.9(6) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 119.9(7) . . ?
C34 C35 C38 121.6(6) . . ?
C36 C35 C38 118.4(7) . . ?
C31 C36 C35 121.1(7) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
F19 C37 F21 99.3(9) . . ?
F19 C37 C33 113.4(7) . . ?
F20 C37 F19 108.9(10) . . ?
F20 C37 F21 107.7(10) . . ?
F20 C37 C33 112.4(8) . . ?
F21 C37 C33 114.2(7) . . ?
F19A C37 F20A 99.4(13) . . ?
F19A C37 C33 106.8(9) . . ?
F20A C37 C33 107.5(10) . . ?
F21A C37 F19A 119.3(16) . . ?
F21A C37 F20A 104.6(17) . . ?
F21A C37 C33 117.1(12) . . ?
F22 C38 F23 107.0(6) . . ?
F22 C38 F24 106.0(7) . . ?
F22 C38 C35 116.7(8) . . ?
F23 C38 C35 109.5(9) . . ?
F24 C38 F23 104.6(6) . . ?
F24 C38 C35 112.2(8) . . ?
F22A C38 C35 108.8(8) . . ?
F23A C38 F22A 101.5(6) . . ?
F23A C38 C35 114.8(8) . . ?
F24A C38 F22A 105.7(7) . . ?
F24A C38 F23A 108.0(7) . . ?
F24A C38 C35 116.6(8) . . ?
N5 C39 C40 109.6(4) . . ?
N5 C39 C42 121.0(5) . . ?
C40 C39 C42 129.4(5) . . ?
C39 C40 H40 127.8 . . ?
C39 C40 C41 104.5(5) . . ?
C41 C40 H40 127.8 . . ?
N6 C41 C40 110.0(5) . . ?
N6 C41 C50 122.2(5) . . ?
C40 C41 C50 127.9(5) . . ?
C43 C42 C39 121.0(5) . . ?
C43 C42 C47 118.6(5) . . ?
C47 C42 C39 120.3(5) . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(6) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C48 119.1(6) . . ?
C45 C44 C43 119.9(7) . . ?
C45 C44 C48 121.0(6) . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(6) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C49 121.5(6) . . ?
C47 C46 C45 120.6(6) . . ?
C47 C46 C49 117.8(7) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.3(6) . . ?
C46 C47 H47 119.8 . . ?
F25 C48 F27 120.7(12) . . ?
F25 C48 C44 109.3(9) . . ?
F26 C48 F25 98.8(12) . . ?
F26 C48 F27 104.6(11) . . ?
F26 C48 C44 111.4(8) . . ?
F27 C48 C44 111.1(8) . . ?
F25A C48 F26A 108.0(9) . . ?
F25A C48 F27A 110.6(10) . . ?
F25A C48 C44 115.4(7) . . ?
F26A C48 C44 108.3(8) . . ?
F27A C48 F26A 96.6(10) . . ?
F27A C48 C44 115.9(7) . . ?
F28 C49 C46 113.7(6) . . ?
F29 C49 F28 103.6(6) . . ?
F29 C49 C46 112.6(6) . . ?
F30 C49 F28 103.3(7) . . ?
F30 C49 F29 109.3(6) . . ?
F30 C49 C46 113.4(6) . . ?
C51 C50 C41 119.8(5) . . ?
C51 C50 C55 118.9(5) . . ?
C55 C50 C41 121.3(5) . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.7(6) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C56 118.0(6) . . ?
C53 C52 C51 120.3(6) . . ?
C53 C52 C56 121.5(6) . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(6) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C57 121.5(5) . . ?
C55 C54 C53 120.3(6) . . ?
C55 C54 C57 118.2(6) . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0(6) . . ?
C54 C55 H55 120.0 . . ?
F31 C56 F32 105.3(10) . . ?
F31 C56 F33 107.4(12) . . ?
F31 C56 C52 114.7(7) . . ?
F32 C56 C52 110.1(8) . . ?
F33 C56 F32 110.2(12) . . ?
F33 C56 C52 109.1(9) . . ?
F31A C56 F32A 107.0(12) . . ?
F31A C56 C52 110.9(8) . . ?
F32A C56 C52 114.0(9) . . ?
F33A C56 F31A 102.5(11) . . ?
F33A C56 F32A 109.9(12) . . ?
F33A C56 C52 111.9(8) . . ?
F34 C57 F35 106.4(5) . . ?
F34 C57 C54 113.2(6) . . ?
F35 C57 C54 111.2(5) . . ?
F36 C57 F34 104.9(6) . . ?
F36 C57 F35 107.2(6) . . ?
F36 C57 C54 113.3(5) . . ?
Cl1 C58 H58A 109.3 . . ?
Cl1 C58 H58B 109.3 . . ?
Cl2 C58 Cl1 111.8(3) . . ?
Cl2 C58 H58A 109.3 . . ?
Cl2 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.001 0.487 0.778 202.2 74.3 CH2Cl2
2 0.001 0.513 0.222 202.2 74.4 CH2Cl2

_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_rad533_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2012032'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_audit_creation_date             2017-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H21 Au3 F36 N6'
_chemical_formula_sum            'C57 H21 Au3 F36 N6'
_chemical_formula_weight         2064.70
_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'
Au Au -2.0133 8.8022 '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'

_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.
;
_vrf_PLAT910_rad533_0m_a_sq      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: These were partially obstructed by hardware
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3667(5)
_cell_length_b                   31.7232(19)
_cell_length_c                   25.7197(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.507(2)
_cell_angle_gamma                90
_cell_volume                     6824.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9522
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.589
_shelx_estimated_absorpt_T_min   0.260
_exptl_absorpt_coefficient_mu    6.573
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1061 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.6536. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            89629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.027
_diffrn_reflns_theta_min         2.847
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17064
_reflns_number_total             19862
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         19862
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+34.5925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F21A-F20A \\sim F20-F21 \\sim F20A-F19A
 with sigma of 0.04
 C37-F21A \\sim C37-F20 \\sim C37-F20A \\sim C37-F19 \\sim C37-F19A \\sim
C37-F21 \\sim C37-C33
 with sigma of 0.02
 F16-F17 \\sim F16-F18 \\sim F17-F18 \\sim F16A-F18A \\sim F16A-F17A \\sim
F18A-F17A
 with sigma of 0.04
 C30-F16 \\sim C30-F17 \\sim C30-F18 \\sim C30-C27 \\sim C30-F16A \\sim
C30-F18A \\sim C30-F17A
 with sigma of 0.02
 F13-F14 \\sim F13-F15 \\sim F14-F15 \\sim F13A-F15A \\sim F13A-F14A \\sim
F15A-F14A
 with sigma of 0.04
 C29-F13 \\sim C29-F14 \\sim C29-F15 \\sim C29-C25 \\sim C29-F13A \\sim
C29-F15A \\sim C29-F14A
 with sigma of 0.02
 F31-F32 \\sim F31-F33 \\sim F32-F33 \\sim F33A-F32A \\sim F33A-F31A \\sim
F32A-F31A
 with sigma of 0.04
 C56-F31 \\sim C56-F32 \\sim C56-F33 \\sim C56-C52 \\sim C56-F33A \\sim
C56-F32A \\sim C56-F31A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F30) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 F19, F20, F21, C33, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, F19A, F21A, F20A, C33, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F16, C30, F17, F18, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C30, F16A, F18A, F17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F13, C25, C29, F14, F15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C29, F13A, F14A, F15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C56, F32, F33, F31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, F33A, F31A, F32A, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F19A)=Sof(F21A)=Sof(F20A)=1-FVAR(1)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(1)
 Sof(F16A)=Sof(F18A)=Sof(F17A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
 Sof(F13A)=Sof(F15A)=Sof(F14A)=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(F33A)=Sof(F32A)=Sof(F31A)=1-FVAR(4)
 Sof(F31)=Sof(F32)=Sof(F33)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C9(H9), C13(H13), C15(H15), C17(H17), C21(H21),
 C24(H24), C26(H26), C28(H28), C32(H32), C34(H34), C36(H36), C40(H40), C43(H43),
  C45(H45), C47(H47), C51(H51), C53(H53), C55(H55)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Au1 Au 0.82838(2) 0.18428(2) 0.67041(2) 0.01891(3) Uani 1 1 d . . . . .
Au2 Au 0.83730(2) 0.28049(2) 0.72590(2) 0.01782(3) Uani 1 1 d . . . . .
Au3 Au 0.72311(2) 0.19755(2) 0.79196(2) 0.01990(3) Uani 1 1 d . . . . .
F1 F 1.3190(4) 0.10193(11) 0.62819(13) 0.0519(8) Uani 1 1 d . . . . .
F2 F 1.3257(5) 0.06797(11) 0.55819(14) 0.0584(10) Uani 1 1 d . . . . .
F3 F 1.1073(4) 0.07185(12) 0.60272(17) 0.0657(12) Uani 1 1 d . . . . .
F4 F 1.3528(3) 0.18170(11) 0.41490(10) 0.0396(7) Uani 1 1 d . . . . .
F5 F 1.1482(4) 0.14383(9) 0.39360(10) 0.0416(7) Uani 1 1 d . . . . .
F6 F 1.1258(3) 0.21106(8) 0.39950(9) 0.0305(6) Uani 1 1 d . . . . .
F7 F 1.2258(4) 0.42905(10) 0.55485(14) 0.0510(9) Uani 1 1 d . . . . .
F8 F 1.0347(5) 0.47097(15) 0.5400(2) 0.0930(18) Uani 1 1 d . . . . .
F9 F 1.1672(6) 0.47386(13) 0.61169(17) 0.0791(14) Uani 1 1 d . . . . .
F10 F 0.5736(4) 0.40135(11) 0.71570(12) 0.0495(8) Uani 1 1 d . . . . .
F11 F 0.6117(6) 0.46241(12) 0.6836(2) 0.0809(14) Uani 1 1 d . . . . .
F12 F 0.4744(4) 0.41588(15) 0.64125(15) 0.0709(12) Uani 1 1 d . . . . .
F13 F 1.166(3) 0.4031(5) 0.7046(5) 0.046(3) Uani 0.47(2) 1 d D U P A 1
F14 F 1.1823(17) 0.4627(3) 0.7443(7) 0.074(4) Uani 0.47(2) 1 d D U P A 1
F15 F 1.2709(11) 0.4064(5) 0.7811(4) 0.054(3) Uani 0.47(2) 1 d D U P A 1
F16 F 0.5240(11) 0.4767(3) 0.8061(5) 0.072(3) Uani 0.543(18) 1 d D U P B 1
F17 F 0.7216(18) 0.5100(3) 0.8351(6) 0.066(3) Uani 0.543(18) 1 d D U P B 1
F18 F 0.601(2) 0.4676(4) 0.8850(5) 0.095(4) Uani 0.543(18) 1 d D U P B 1
F19 F 0.3966(12) 0.2514(5) 1.0372(5) 0.080(4) Uani 0.602(14) 1 d D U P C 1
F20 F 0.5874(8) 0.2323(4) 1.0914(2) 0.069(3) Uani 0.602(14) 1 d D U P C 1
F21 F 0.4166(12) 0.1899(3) 1.0642(4) 0.094(3) Uani 0.602(14) 1 d D U P C 1
F22 F 0.8442(6) 0.10592(12) 0.90851(15) 0.0769(14) Uani 1 1 d . . . . .
F23 F 0.7723(5) 0.09207(12) 0.98629(17) 0.0661(11) Uani 1 1 d . . . . .
F24 F 0.9926(4) 0.12333(11) 0.97378(13) 0.0471(8) Uani 1 1 d . . . . .
F25 F 0.1300(3) 0.18547(11) 0.87722(17) 0.0584(10) Uani 1 1 d . . . . .
F26 F 0.3500(3) 0.21814(8) 0.89101(14) 0.0415(7) Uani 1 1 d . . . . .
F27 F 0.2416(4) 0.18438(10) 0.95322(14) 0.0561(10) Uani 1 1 d . . . . .
F28 F 0.2987(6) 0.01796(12) 0.93872(16) 0.0725(12) Uani 1 1 d . . . . .
F29 F 0.4809(5) 0.04501(12) 0.98491(14) 0.0611(10) Uani 1 1 d . . . . .
F30 F 0.5377(7) 0.00557(14) 0.92018(19) 0.1017(17) Uani 1 1 d . U . . .
F31 F 0.8607(16) -0.0435(4) 0.6228(3) 0.071(3) Uani 0.680(15) 1 d D U P D 1
F32 F 0.6848(7) -0.0469(2) 0.5620(3) 0.060(2) Uani 0.680(15) 1 d D U P D 1
F33 F 0.9176(11) -0.03220(19) 0.5431(4) 0.068(3) Uani 0.680(15) 1 d D U P D 1
F34 F 0.5787(4) 0.10430(12) 0.47045(12) 0.0537(9) Uani 1 1 d . . . . .
F35 F 0.8281(4) 0.11097(12) 0.46860(12) 0.0552(10) Uani 1 1 d . . . . .
F36 F 0.6925(7) 0.15518(10) 0.51011(12) 0.0822(16) Uani 1 1 d . . . . .
N1 N 0.9261(4) 0.23340(10) 0.63350(12) 0.0178(6) Uani 1 1 d . . . . .
N2 N 0.8908(4) 0.27288(10) 0.65063(12) 0.0192(6) Uani 1 1 d . . . . .
N3 N 0.7968(4) 0.28681(10) 0.80197(12) 0.0205(6) Uani 1 1 d . . . . .
N4 N 0.7686(4) 0.25119(11) 0.83010(12) 0.0201(6) Uani 1 1 d . . . . .
N5 N 0.6677(5) 0.14372(11) 0.75555(13) 0.0248(7) Uani 1 1 d . . . . .
N6 N 0.7201(4) 0.13657(10) 0.70657(12) 0.0226(7) Uani 1 1 d . . . . .
C1 C 0.9954(5) 0.23693(12) 0.58695(14) 0.0181(7) Uani 1 1 d . . . . .
C2 C 1.0047(5) 0.27928(12) 0.57376(14) 0.0188(7) Uani 1 1 d . . . . .
H2 H 1.0481 0.2911 0.5432 0.023 Uiso 1 1 calc R . . . .
C3 C 0.9372(4) 0.30059(11) 0.61470(14) 0.0165(7) Uani 1 1 d . . . . .
C4 C 1.0585(5) 0.20073(12) 0.55804(15) 0.0186(7) Uani 1 1 d . . . . .
C5 C 1.1060(5) 0.16399(13) 0.58304(16) 0.0244(8) Uani 1 1 d . . . . .
H5 H 1.0893 0.1609 0.6192 0.029 Uiso 1 1 calc R . . . .
C6 C 1.1781(5) 0.13160(13) 0.55570(16) 0.0253(8) Uani 1 1 d . . . . .
C7 C 1.2049(5) 0.13558(13) 0.50313(16) 0.0231(8) Uani 1 1 d . . . . .
H7 H 1.2544 0.1135 0.4846 0.028 Uiso 1 1 calc R . . . .
C8 C 1.1579(4) 0.17262(12) 0.47778(14) 0.0179(7) Uani 1 1 d . . . . .
C9 C 1.0842(4) 0.20495(12) 0.50483(14) 0.0183(7) Uani 1 1 d . . . . .
H9 H 1.0514 0.2299 0.4871 0.022 Uiso 1 1 calc R . . . .
C10 C 1.2296(7) 0.09231(15) 0.58462(19) 0.0370(11) Uani 1 1 d . U . . .
C11 C 1.1951(5) 0.17742(13) 0.42158(15) 0.0232(8) Uani 1 1 d . . . . .
C12 C 0.9102(5) 0.34637(12) 0.62021(14) 0.0176(7) Uani 1 1 d . . . . .
C13 C 1.0165(5) 0.37461(13) 0.59821(15) 0.0219(8) Uani 1 1 d . . . . .
H13 H 1.1091 0.3643 0.5818 0.026 Uiso 1 1 calc R . . . .
C14 C 0.9887(5) 0.41763(13) 0.59996(16) 0.0259(8) Uani 1 1 d . . . . .
C15 C 0.8545(6) 0.43343(14) 0.62428(17) 0.0295(9) Uani 1 1 d . . . . .
H15 H 0.8356 0.4629 0.6257 0.035 Uiso 1 1 calc R . . . .
C16 C 0.7495(6) 0.40547(14) 0.64632(17) 0.0293(9) Uani 1 1 d . . . . .
C17 C 0.7749(5) 0.36205(13) 0.64420(15) 0.0222(8) Uani 1 1 d . . . . .
H17 H 0.7004 0.3432 0.6590 0.027 Uiso 1 1 calc R . . . .
C18 C 1.1033(6) 0.44800(15) 0.5761(2) 0.0351(10) Uani 1 1 d . . . . .
C19 C 0.6010(7) 0.42114(17) 0.6713(2) 0.0418(12) Uani 1 1 d . . . . .
C20 C 0.7868(5) 0.32034(12) 0.83375(15) 0.0216(8) Uani 1 1 d . . . . .
C21 C 0.7499(5) 0.30626(14) 0.88306(15) 0.0248(8) Uani 1 1 d . . . . .
H21 H 0.7342 0.3230 0.9131 0.030 Uiso 1 1 calc R . . . .
C22 C 0.7406(5) 0.26264(14) 0.87965(15) 0.0232(8) Uani 1 1 d . . . . .
C23 C 0.8212(5) 0.36349(13) 0.81736(15) 0.0228(8) Uani 1 1 d . . . . .
C24 C 0.9540(5) 0.37269(15) 0.78771(17) 0.0290(9) Uani 1 1 d . . . . .
H24 H 1.0201 0.3505 0.7759 0.035 Uiso 1 1 calc R . . . .
C25 C 0.9899(6) 0.41425(17) 0.77537(19) 0.0385(11) Uani 1 1 d D U . . .
C26 C 0.8930(7) 0.44707(17) 0.7915(2) 0.0403(12) Uani 1 1 d . . . . .
H26 H 0.9175 0.4754 0.7825 0.048 Uiso 1 1 calc R . . . .
C27 C 0.7596(6) 0.43810(15) 0.82086(19) 0.0345(10) Uani 1 1 d D U . . .
C28 C 0.7245(5) 0.39661(14) 0.83388(17) 0.0279(9) Uani 1 1 d . . . . .
H28 H 0.6340 0.3907 0.8542 0.033 Uiso 1 1 calc R . . . .
C29 C 1.1390(7) 0.42298(19) 0.7483(2) 0.0588(15) Uani 1 1 d D U . . .
C30 C 0.6585(7) 0.47202(16) 0.8389(2) 0.0517(13) Uani 1 1 d D U . . .
C31 C 0.7161(5) 0.23179(14) 0.92113(15) 0.0237(8) Uani 1 1 d . . . . .
C32 C 0.6269(5) 0.24288(17) 0.96399(16) 0.0322(10) Uani 1 1 d . . . . .
H32 H 0.5814 0.2703 0.9661 0.039 Uiso 1 1 calc R . . . .
C33 C 0.6041(5) 0.2138(2) 1.00396(17) 0.0406(13) Uani 1 1 d D U . . .
C34 C 0.6691(5) 0.17357(19) 1.00157(18) 0.0396(13) Uani 1 1 d . . . . .
H34 H 0.6516 0.1538 1.0285 0.048 Uiso 1 1 calc R . . . .
C35 C 0.7600(5) 0.16277(16) 0.95918(17) 0.0314(10) Uani 1 1 d . . . . .
C36 C 0.7841(5) 0.19165(15) 0.91940(15) 0.0261(9) Uani 1 1 d . . . . .
H36 H 0.8474 0.1840 0.8908 0.031 Uiso 1 1 calc R . . . .
C37 C 0.5092(6) 0.2255(2) 1.04874(18) 0.0583(16) Uani 1 1 d D U . . .
C38 C 0.8405(7) 0.12098(18) 0.9568(2) 0.0413(12) Uani 1 1 d . . . . .
C39 C 0.5926(5) 0.10875(13) 0.77211(16) 0.0261(8) Uani 1 1 d . . . . .
C40 C 0.5998(6) 0.07824(13) 0.73362(16) 0.0263(9) Uani 1 1 d . . . . .
H40 H 0.5598 0.0503 0.7351 0.032 Uiso 1 1 calc R . . . .
C41 C 0.6777(5) 0.09702(12) 0.69241(15) 0.0230(8) Uani 1 1 d . . . . .
C42 C 0.5145(5) 0.10836(13) 0.82276(16) 0.0259(8) Uani 1 1 d . . . . .
C43 C 0.4336(5) 0.14386(13) 0.83950(16) 0.0247(8) Uani 1 1 d . . . . .
H43 H 0.4277 0.1682 0.8180 0.030 Uiso 1 1 calc R . . . .
C44 C 0.3611(5) 0.14404(13) 0.88749(17) 0.0248(8) Uani 1 1 d . . . . .
C45 C 0.3640(5) 0.10892(14) 0.91880(17) 0.0290(9) Uani 1 1 d . . . . .
H45 H 0.3140 0.1091 0.9515 0.035 Uiso 1 1 calc R . . . .
C46 C 0.4414(6) 0.07325(14) 0.90153(17) 0.0331(10) Uani 1 1 d . . . . .
C47 C 0.5168(6) 0.07247(14) 0.85389(17) 0.0318(10) Uani 1 1 d . . . . .
H47 H 0.5693 0.0476 0.8427 0.038 Uiso 1 1 calc R . . . .
C48 C 0.2716(5) 0.18300(15) 0.9025(2) 0.0345(10) Uani 1 1 d . . . . .
C49 C 0.4426(8) 0.03474(17) 0.9359(2) 0.0478(15) Uani 1 1 d . . . . .
C50 C 0.7098(5) 0.07986(12) 0.64068(15) 0.0211(8) Uani 1 1 d . . . . .
C51 C 0.7499(5) 0.03753(13) 0.63524(15) 0.0251(8) Uani 1 1 d . . . . .
H51 H 0.7596 0.0201 0.6652 0.030 Uiso 1 1 calc R . . . .
C52 C 0.7758(6) 0.02064(13) 0.58635(16) 0.0260(8) Uani 1 1 d D U . . .
C53 C 0.7628(5) 0.04567(13) 0.54209(15) 0.0241(8) Uani 1 1 d . . . . .
H53 H 0.7813 0.0342 0.5087 0.029 Uiso 1 1 calc R . . . .
C54 C 0.7222(5) 0.08777(13) 0.54773(15) 0.0212(7) Uani 1 1 d . . . . .
C55 C 0.6945(5) 0.10489(12) 0.59621(15) 0.0205(7) Uani 1 1 d . . . . .
H55 H 0.6651 0.1337 0.5992 0.025 Uiso 1 1 calc R . . . .
C56 C 0.8173(7) -0.02394(14) 0.58015(17) 0.0402(11) Uani 1 1 d D U . . .
C57 C 0.7046(6) 0.11437(14) 0.49977(16) 0.0277(9) Uani 1 1 d . . . . .
F19A F 0.5833(16) 0.2605(6) 1.0740(5) 0.089(4) Uani 0.398(14) 1 d D U P C 2
F21A F 0.3685(14) 0.2390(6) 1.0424(7) 0.058(4) Uani 0.398(14) 1 d D U P C 2
F20A F 0.516(2) 0.2012(6) 1.0887(5) 0.092(5) Uani 0.398(14) 1 d D U P C 2
F16A F 0.681(3) 0.5096(4) 0.8192(7) 0.081(5) Uani 0.457(18) 1 d D U P B 2
F18A F 0.5066(10) 0.4621(4) 0.8398(9) 0.084(5) Uani 0.457(18) 1 d D U P B 2
F17A F 0.6870(18) 0.4786(4) 0.8920(4) 0.070(3) Uani 0.457(18) 1 d D U P B 2
F13A F 1.160(3) 0.3938(5) 0.7112(5) 0.050(3) Uani 0.53(2) 1 d D U P A 2
F15A F 1.2645(12) 0.4284(7) 0.7767(4) 0.080(4) Uani 0.53(2) 1 d D U P A 2
F14A F 1.1187(17) 0.4608(3) 0.7185(6) 0.084(3) Uani 0.53(2) 1 d D U P A 2
F33A F 0.753(3) -0.0427(4) 0.5413(6) 0.081(5) Uani 0.320(15) 1 d D U P D 2
F32A F 0.797(2) -0.0467(7) 0.6233(6) 0.048(4) Uani 0.320(15) 1 d D U P D 2
F31A F 0.9804(15) -0.0263(4) 0.5741(8) 0.067(4) Uani 0.320(15) 1 d D U P D 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
Au1 Au2 3.3693(3) . ?
Au1 Au3 3.2971(3) . ?
Au1 N1 2.010(3) . ?
Au1 N6 2.005(3) . ?
Au2 Au3 3.2876(2) . ?
Au2 N2 2.013(3) . ?
Au2 N3 2.005(3) . ?
Au3 N4 1.996(3) . ?
Au3 N5 1.996(3) . ?
F1 C10 1.365(6) . ?
F2 C10 1.317(6) . ?
F3 C10 1.307(6) . ?
F4 C11 1.342(5) . ?
F5 C11 1.339(5) . ?
F6 C11 1.334(5) . ?
F7 C18 1.319(6) . ?
F8 C18 1.303(6) . ?
F9 C18 1.330(6) . ?
F10 C19 1.329(6) . ?
F11 C19 1.349(6) . ?
F12 C19 1.305(7) . ?
F13 C29 1.314(11) . ?
F14 C29 1.315(9) . ?
F15 C29 1.468(10) . ?
F16 C30 1.396(9) . ?
F17 C30 1.321(9) . ?
F18 C30 1.300(9) . ?
F19 C37 1.279(9) . ?
F20 C37 1.280(7) . ?
F21 C37 1.433(9) . ?
F22 C38 1.333(7) . ?
F23 C38 1.328(6) . ?
F24 C38 1.336(6) . ?
F25 C48 1.339(6) . ?
F26 C48 1.331(5) . ?
F27 C48 1.335(6) . ?
F28 C49 1.320(8) . ?
F29 C49 1.332(7) . ?
F30 C49 1.293(6) . ?
F31 C56 1.304(8) . ?
F32 C56 1.397(7) . ?
F33 C56 1.312(7) . ?
F34 C57 1.318(5) . ?
F35 C57 1.329(5) . ?
F36 C57 1.326(5) . ?
N1 N2 1.363(4) . ?
N1 C1 1.348(4) . ?
N2 C3 1.340(5) . ?
N3 N4 1.365(5) . ?
N3 C20 1.346(5) . ?
N4 C22 1.351(5) . ?
N5 N6 1.364(4) . ?
N5 C39 1.350(5) . ?
N6 C41 1.351(5) . ?
C1 C2 1.388(5) . ?
C1 C4 1.474(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 C12 1.477(5) . ?
C4 C5 1.384(5) . ?
C4 C9 1.397(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(6) . ?
C6 C7 1.382(5) . ?
C6 C10 1.509(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(6) . ?
C8 C9 1.392(5) . ?
C8 C11 1.494(5) . ?
C9 H9 0.9500 . ?
C12 C13 1.393(5) . ?
C12 C17 1.395(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(6) . ?
C14 C15 1.392(6) . ?
C14 C18 1.502(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(6) . ?
C16 C17 1.395(6) . ?
C16 C19 1.499(6) . ?
C17 H17 0.9500 . ?
C20 C21 1.387(5) . ?
C20 C23 1.463(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(6) . ?
C22 C31 1.466(6) . ?
C23 C24 1.395(6) . ?
C23 C28 1.399(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(7) . ?
C25 C26 1.389(8) . ?
C25 C29 1.471(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(7) . ?
C27 C28 1.391(6) . ?
C27 C30 1.452(6) . ?
C28 H28 0.9500 . ?
C29 F13A 1.345(10) . ?
C29 F15A 1.275(9) . ?
C29 F14A 1.432(10) . ?
C30 F16A 1.312(11) . ?
C30 F18A 1.310(9) . ?
C30 F17A 1.397(9) . ?
C31 C32 1.393(5) . ?
C31 C36 1.396(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(7) . ?
C33 C34 1.389(8) . ?
C33 C37 1.464(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(7) . ?
C35 C36 1.392(6) . ?
C35 C38 1.489(8) . ?
C36 H36 0.9500 . ?
C37 F19A 1.419(11) . ?
C37 F21A 1.259(11) . ?
C37 F20A 1.286(9) . ?
C39 C40 1.387(6) . ?
C39 C42 1.473(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(5) . ?
C41 C50 1.469(5) . ?
C42 C43 1.388(6) . ?
C42 C47 1.392(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(6) . ?
C44 C45 1.374(6) . ?
C44 C48 1.501(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(6) . ?
C46 C47 1.393(6) . ?
C46 C49 1.509(6) . ?
C47 H47 0.9500 . ?
C50 C51 1.392(6) . ?
C50 C55 1.395(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(6) . ?
C52 C53 1.390(6) . ?
C52 C56 1.466(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(6) . ?
C54 C55 1.385(5) . ?
C54 C57 1.499(5) . ?
C55 H55 0.9500 . ?
C56 F33A 1.270(10) . ?
C56 F32A 1.337(11) . ?
C56 F31A 1.379(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Au3 Au1 Au2 59.085(4) . . ?
N1 Au1 Au2 59.53(9) . . ?
N1 Au1 Au3 118.10(9) . . ?
N6 Au1 Au2 119.51(9) . . ?
N6 Au1 Au3 61.41(9) . . ?
N6 Au1 N1 177.13(14) . . ?
Au3 Au2 Au1 59.362(6) . . ?
N2 Au2 Au1 59.14(9) . . ?
N2 Au2 Au3 118.43(9) . . ?
N3 Au2 Au1 120.10(10) . . ?
N3 Au2 Au3 61.10(10) . . ?
N3 Au2 N2 176.66(14) . . ?
Au2 Au3 Au1 61.552(5) . . ?
N4 Au3 Au1 121.50(9) . . ?
N4 Au3 Au2 61.14(9) . . ?
N4 Au3 N5 177.28(14) . . ?
N5 Au3 Au1 60.69(9) . . ?
N5 Au3 Au2 120.61(9) . . ?
N2 N1 Au1 117.7(2) . . ?
C1 N1 Au1 132.3(3) . . ?
C1 N1 N2 108.2(3) . . ?
N1 N2 Au2 118.5(2) . . ?
C3 N2 Au2 131.3(3) . . ?
C3 N2 N1 108.1(3) . . ?
N4 N3 Au2 118.1(2) . . ?
C20 N3 Au2 133.4(3) . . ?
C20 N3 N4 108.5(3) . . ?
N3 N4 Au3 118.6(2) . . ?
C22 N4 Au3 131.1(3) . . ?
C22 N4 N3 108.3(3) . . ?
N6 N5 Au3 120.0(2) . . ?
C39 N5 Au3 131.2(3) . . ?
C39 N5 N6 108.6(3) . . ?
N5 N6 Au1 117.6(2) . . ?
C41 N6 Au1 134.0(3) . . ?
C41 N6 N5 108.4(3) . . ?
N1 C1 C2 109.0(3) . . ?
N1 C1 C4 123.5(3) . . ?
C2 C1 C4 127.4(3) . . ?
C1 C2 H2 127.5 . . ?
C3 C2 C1 105.1(3) . . ?
C3 C2 H2 127.5 . . ?
N2 C3 C2 109.6(3) . . ?
N2 C3 C12 122.1(3) . . ?
C2 C3 C12 128.3(3) . . ?
C5 C4 C1 121.6(3) . . ?
C5 C4 C9 119.1(3) . . ?
C9 C4 C1 119.1(3) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C10 118.9(4) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 C10 120.4(4) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.9(4) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C11 118.3(3) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 C11 121.0(4) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
F1 C10 C6 111.3(4) . . ?
F2 C10 F1 103.1(4) . . ?
F2 C10 C6 113.6(4) . . ?
F3 C10 F1 103.6(4) . . ?
F3 C10 F2 112.8(4) . . ?
F3 C10 C6 111.7(4) . . ?
F4 C11 C8 111.4(3) . . ?
F5 C11 F4 106.7(3) . . ?
F5 C11 C8 111.9(3) . . ?
F6 C11 F4 106.4(3) . . ?
F6 C11 F5 106.8(3) . . ?
F6 C11 C8 113.2(3) . . ?
C13 C12 C3 119.5(3) . . ?
C13 C12 C17 119.0(4) . . ?
C17 C12 C3 121.4(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 C18 120.6(4) . . ?
C15 C14 C18 118.9(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 C19 120.4(4) . . ?
C17 C16 C19 118.2(4) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
F7 C18 F9 105.3(4) . . ?
F7 C18 C14 112.8(4) . . ?
F8 C18 F7 106.9(5) . . ?
F8 C18 F9 107.9(5) . . ?
F8 C18 C14 112.1(4) . . ?
F9 C18 C14 111.4(4) . . ?
F10 C19 F11 105.6(5) . . ?
F10 C19 C16 112.0(4) . . ?
F11 C19 C16 111.8(5) . . ?
F12 C19 F10 107.0(5) . . ?
F12 C19 F11 108.1(5) . . ?
F12 C19 C16 111.9(5) . . ?
N3 C20 C21 108.6(4) . . ?
N3 C20 C23 123.3(3) . . ?
C21 C20 C23 128.0(4) . . ?
C20 C21 H21 127.0 . . ?
C20 C21 C22 106.1(3) . . ?
C22 C21 H21 127.0 . . ?
N4 C22 C21 108.5(4) . . ?
N4 C22 C31 122.5(4) . . ?
C21 C22 C31 128.9(4) . . ?
C24 C23 C20 121.3(4) . . ?
C24 C23 C28 119.0(4) . . ?
C28 C23 C20 119.7(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C29 118.5(5) . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 C29 120.6(5) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C30 120.2(5) . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 C30 119.7(5) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
F13 C29 F14 109.8(9) . . ?
F13 C29 F15 100.1(12) . . ?
F13 C29 C25 118.7(11) . . ?
F14 C29 F15 100.6(7) . . ?
F14 C29 C25 117.2(7) . . ?
F15 C29 C25 107.2(6) . . ?
F13A C29 C25 109.5(9) . . ?
F13A C29 F14A 102.2(9) . . ?
F15A C29 C25 116.8(7) . . ?
F15A C29 F13A 112.3(12) . . ?
F15A C29 F14A 106.1(7) . . ?
F14A C29 C25 108.8(7) . . ?
F16 C30 C27 110.6(5) . . ?
F17 C30 F16 100.2(8) . . ?
F17 C30 C27 114.6(8) . . ?
F18 C30 F16 104.4(8) . . ?
F18 C30 F17 108.8(9) . . ?
F18 C30 C27 116.5(6) . . ?
F16A C30 C27 117.3(11) . . ?
F16A C30 F17A 102.6(10) . . ?
F18A C30 C27 113.6(6) . . ?
F18A C30 F16A 112.2(11) . . ?
F18A C30 F17A 99.2(9) . . ?
F17A C30 C27 109.7(7) . . ?
C32 C31 C22 119.7(4) . . ?
C32 C31 C36 118.9(4) . . ?
C36 C31 C22 121.4(4) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C37 119.9(5) . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 C37 119.3(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 C38 120.6(4) . . ?
C36 C35 C38 118.8(4) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36 119.7 . . ?
F19 C37 F20 116.6(9) . . ?
F19 C37 F21 99.8(8) . . ?
F19 C37 C33 113.0(6) . . ?
F20 C37 F21 99.5(7) . . ?
F20 C37 C33 116.2(5) . . ?
F21 C37 C33 109.0(6) . . ?
F19A C37 C33 108.6(6) . . ?
F21A C37 C33 120.6(9) . . ?
F21A C37 F19A 101.0(11) . . ?
F21A C37 F20A 109.1(10) . . ?
F20A C37 C33 117.7(7) . . ?
F20A C37 F19A 95.4(10) . . ?
F22 C38 F24 106.2(5) . . ?
F22 C38 C35 112.3(4) . . ?
F23 C38 F22 107.8(5) . . ?
F23 C38 F24 105.8(4) . . ?
F23 C38 C35 112.9(5) . . ?
F24 C38 C35 111.4(5) . . ?
N5 C39 C40 108.6(3) . . ?
N5 C39 C42 120.5(4) . . ?
C40 C39 C42 130.9(4) . . ?
C39 C40 H40 127.0 . . ?
C39 C40 C41 106.0(4) . . ?
C41 C40 H40 127.0 . . ?
N6 C41 C40 108.5(3) . . ?
N6 C41 C50 122.4(3) . . ?
C40 C41 C50 129.1(4) . . ?
C43 C42 C39 119.9(4) . . ?
C43 C42 C47 119.0(4) . . ?
C47 C42 C39 121.1(4) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C48 117.7(4) . . ?
C45 C44 C43 121.0(4) . . ?
C45 C44 C48 121.2(4) . . ?
C44 C45 H45 120.8 . . ?
C44 C45 C46 118.5(4) . . ?
C46 C45 H45 120.8 . . ?
C45 C46 C47 121.6(4) . . ?
C45 C46 C49 118.0(4) . . ?
C47 C46 C49 120.4(4) . . ?
C42 C47 C46 119.5(4) . . ?
C42 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
F25 C48 C44 111.3(4) . . ?
F26 C48 F25 106.1(4) . . ?
F26 C48 F27 107.2(4) . . ?
F26 C48 C44 112.3(4) . . ?
F27 C48 F25 106.6(4) . . ?
F27 C48 C44 112.7(4) . . ?
F28 C49 F29 104.2(4) . . ?
F28 C49 C46 111.5(5) . . ?
F29 C49 C46 110.8(5) . . ?
F30 C49 F28 107.3(5) . . ?
F30 C49 F29 109.7(6) . . ?
F30 C49 C46 113.0(4) . . ?
C51 C50 C41 119.9(3) . . ?
C51 C50 C55 118.9(4) . . ?
C55 C50 C41 121.1(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.5(4) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 120.7(4) . . ?
C51 C52 C56 120.9(4) . . ?
C53 C52 C56 118.4(4) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.6(4) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 C57 118.4(4) . . ?
C55 C54 C53 121.3(4) . . ?
C55 C54 C57 120.3(4) . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.1(4) . . ?
C54 C55 H55 120.0 . . ?
F31 C56 F32 103.5(7) . . ?
F31 C56 F33 110.3(7) . . ?
F31 C56 C52 115.4(7) . . ?
F32 C56 C52 110.6(5) . . ?
F33 C56 F32 99.8(5) . . ?
F33 C56 C52 115.4(5) . . ?
F33A C56 C52 116.2(8) . . ?
F33A C56 F32A 109.8(12) . . ?
F33A C56 F31A 106.7(11) . . ?
F32A C56 C52 113.3(11) . . ?
F32A C56 F31A 102.1(10) . . ?
F31A C56 C52 107.6(7) . . ?
F34 C57 F35 104.9(4) . . ?
F34 C57 F36 106.7(4) . . ?
F34 C57 C54 113.2(4) . . ?
F35 C57 C54 112.9(4) . . ?
F36 C57 F35 105.4(4) . . ?
F36 C57 C54 113.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#=END
####################################################################### 
# 
# 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_rad539_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2012030'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_audit_creation_date             2020-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H21 Cu3 F36 N6, 1.5(C7 H8)'
_chemical_formula_sum            'C67.50 H33 Cu3 F36 N6'
_chemical_formula_weight         1802.62
_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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_vrf_PLAT910_rad539_0m_a         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: These were partially obstructed by hardware
;
_vrf_PLAT930_rad539_0m_a         
;
PROBLEM: FCF-based   Twin Law ( 0 1-1)[ 1 4-3] Est.d BASF       0.19 Check 
RESPONSE: Twin Law applied and refined BASF 0.057
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4054(10)
_cell_length_b                   19.555(2)
_cell_length_c                   21.674(2)
_cell_angle_alpha                107.382(2)
_cell_angle_beta                 91.600(2)
_cell_angle_gamma                98.226(2)
_cell_volume                     3355.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.2092
_exptl_absorpt_correction_T_min  0.1677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0555 before and 0.0480 after correction. The Ratio of minimum to maximum transmission is 0.8016. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             1782
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30015
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10366
_reflns_number_total             13114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.395
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         13114
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0864
_refine_ls_restrained_S_all      1.096
_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)+(0.0988P)²+55.2301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2592
_refine_special_details          
;

 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9427(11)
 0.0573(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C1A-C1B
 1.51 with sigma of 0.02
 F10-F11 \\sim F10-F12 \\sim F11-F12 \\sim F11A-F12A \\sim F11A-F10A \\sim
F12A-F10A
 with sigma of 0.04
 C19-F10 \\sim C19-F11 \\sim C19-F12 \\sim C19-C16 \\sim C19-F11A \\sim
C19-F12A \\sim C19-F10A
 with sigma of 0.02
 C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1G \\sim C1G-C1B
 with sigma of 0.02
 C1B-C1F \\sim C1B-C1D \\sim C1G-C1E \\sim C1C-C1G \\sim C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
 C1A-C1G \\sim C1A-C1C
 with sigma of 0.04
4. Restrained planarity
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(F25) \\sim Ueq, Uanis(F20) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.008
Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F10)
\\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq: with sigma of 0.008 and
sigma for terminal atoms of 0.008
Uanis(C1B) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
6. Rigid body (RIGU) restrains
 F10, F11, F12, C19, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F11A, F12A, F10A, C19, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, F28, F30, F29, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F29A, F28A, F30A, C49, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(F11A)=Sof(F12A)=Sof(F10A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F29A)=Sof(F28A)=Sof(F30A)=1-FVAR(2)
 Sof(F28)=Sof(F29)=Sof(F30)=FVAR(2)
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) C1C(0.5) H1C(0.5)
 C1D(0.5) H1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) C1G(0.5) H1G(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C9(H9), C13(H13), C15(H15), C17(H17), C21(H21),
 C24(H24), C26(H26), C28(H28), C32(H32), C34(H34), C36(H36), C40(H40), C43(H43),
  C45(H45), C47(H47), C51(H51), C53(H53), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G)
8.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cu1 Cu 0.64431(12) 0.62207(5) 0.24064(4) 0.0133(2) Uani 1 1 d . . . . .
Cu2 Cu 0.78071(12) 0.77532(5) 0.22950(5) 0.0132(2) Uani 1 1 d . . . . .
Cu3 Cu 0.89053(12) 0.74165(5) 0.35537(5) 0.0140(2) Uani 1 1 d . . . . .
F1 F 0.0225(7) 0.4274(5) 0.2112(4) 0.062(2) Uani 1 1 d . . . . .
F2 F 0.2660(7) 0.4394(3) 0.2475(3) 0.0316(13) Uani 1 1 d . . . . .
F3 F 0.1607(10) 0.3412(4) 0.1754(4) 0.058(2) Uani 1 1 d . . . . .
F4 F 0.1830(8) 0.3347(3) -0.0606(3) 0.0437(16) Uani 1 1 d . . . . .
F5 F 0.1924(9) 0.4350(4) -0.0808(3) 0.0470(18) Uani 1 1 d . . . . .
F6 F -0.0193(7) 0.3903(4) -0.0445(3) 0.0435(16) Uani 1 1 d . . . . .
F7 F 0.6115(11) 0.8295(3) -0.0600(3) 0.054(2) Uani 1 1 d . . . . .
F8 F 0.4718(13) 0.9163(5) -0.0351(4) 0.073(3) Uani 1 1 d . . . . .
F9 F 0.7262(12) 0.9391(4) -0.0147(3) 0.069(3) Uani 1 1 d . . . . .
F10 F 0.608(3) 1.0664(6) 0.2094(7) 0.051(5) Uani 0.48(2) 1 d D U P A 1
F11 F 0.6896(16) 1.0073(9) 0.2668(7) 0.035(3) Uani 0.48(2) 1 d D U P A 1
F12 F 0.4319(18) 1.0026(12) 0.2530(10) 0.045(4) Uani 0.48(2) 1 d D U P A 1
F13 F 1.1336(10) 0.7711(4) 0.0401(3) 0.057(2) Uani 1 1 d . . . . .
F14 F 1.1413(14) 0.8528(5) -0.0057(4) 0.086(3) Uani 1 1 d . . . . .
F15 F 0.9166(10) 0.7945(4) 0.0076(4) 0.063(2) Uani 1 1 d . . . . .
F16 F 1.1847(15) 1.1125(4) 0.1535(5) 0.092(4) Uani 1 1 d . . . . .
F17 F 0.9368(18) 1.0886(5) 0.1245(6) 0.124(6) Uani 1 1 d . . . . .
F18 F 1.0190(12) 1.1235(3) 0.2243(3) 0.060(2) Uani 1 1 d . . . . .
F19 F 1.2371(10) 1.0558(4) 0.6346(5) 0.078(3) Uani 1 1 d . . . . .
F20 F 1.3458(14) 1.0948(4) 0.5621(4) 0.077(3) Uani 1 1 d . U . . .
F21 F 1.4813(8) 1.0540(4) 0.6191(4) 0.054(2) Uani 1 1 d . . . . .
F22 F 1.2511(7) 0.7152(3) 0.5005(3) 0.0308(13) Uani 1 1 d . . . . .
F23 F 1.4952(7) 0.7703(3) 0.5179(3) 0.0381(14) Uani 1 1 d . . . . .
F24 F 1.3379(9) 0.7863(3) 0.5958(3) 0.0420(16) Uani 1 1 d . . . . .
F25 F 0.8249(15) 0.8872(5) 0.5456(4) 0.086(3) Uani 1 1 d . U . . .
F26 F 0.9931(8) 0.9045(3) 0.6259(4) 0.0495(18) Uani 1 1 d . . . . .
F27 F 0.7464(8) 0.8712(4) 0.6337(4) 0.059(2) Uani 1 1 d . . . . .
F28 F 1.161(5) 0.612(3) 0.598(2) 0.038(6) Uani 0.46(4) 1 d . U P B 1
F29 F 1.081(4) 0.6820(16) 0.6893(8) 0.058(8) Uani 0.46(4) 1 d . U P B 1
F30 F 0.936(2) 0.5816(19) 0.6334(16) 0.063(8) Uani 0.46(4) 1 d . U P B 1
F31 F 0.5032(13) 0.2180(4) 0.2520(5) 0.079(3) Uani 1 1 d . . . . .
F32 F 0.4721(10) 0.2928(4) 0.3417(3) 0.0507(19) Uani 1 1 d . . . . .
F33 F 0.2934(9) 0.2695(5) 0.2673(5) 0.073(3) Uani 1 1 d . . . . .
F34 F 0.7078(11) 0.3086(4) 0.0729(4) 0.062(2) Uani 1 1 d . . . . .
F35 F 0.5214(11) 0.3666(7) 0.0639(3) 0.096(4) Uani 1 1 d . . . . .
F36 F 0.7613(13) 0.4185(5) 0.0870(3) 0.082(3) Uani 1 1 d . . . . .
N1 N 0.5521(8) 0.6505(4) 0.1747(3) 0.0140(13) Uani 1 1 d . . . . .
N2 N 0.6019(8) 0.7208(3) 0.1769(3) 0.0138(13) Uani 1 1 d . . . . .
N3 N 0.9594(8) 0.8318(3) 0.2804(3) 0.0137(13) Uani 1 1 d . . . . .
N4 N 0.9935(8) 0.8244(4) 0.3399(3) 0.0155(14) Uani 1 1 d . . . . .
N5 N 0.7947(8) 0.6542(4) 0.3648(3) 0.0145(13) Uani 1 1 d . . . . .
N6 N 0.7342(8) 0.5987(4) 0.3100(3) 0.0150(13) Uani 1 1 d . . . . .
C1 C 0.4386(9) 0.6208(4) 0.1251(3) 0.0111(14) Uani 1 1 d . . . . .
C2 C 0.4148(10) 0.6728(4) 0.0954(4) 0.0156(16) Uani 1 1 d . . . . .
H2 H 0.342253 0.666830 0.059083 0.019 Uiso 1 1 calc R . . . .
C3 C 0.5180(10) 0.7347(4) 0.1293(4) 0.0155(16) Uani 1 1 d . . . . .
C4 C 0.3526(9) 0.5456(4) 0.1097(4) 0.0123(15) Uani 1 1 d . . . . .
C5 C 0.3160(10) 0.5135(4) 0.1577(4) 0.0162(16) Uani 1 1 d . . . . .
H5 H 0.355657 0.537907 0.201364 0.019 Uiso 1 1 calc R . . . .
C6 C 0.2207(10) 0.4452(5) 0.1415(4) 0.0206(18) Uani 1 1 d . . . . .
C7 C 0.1649(10) 0.4080(4) 0.0772(4) 0.0201(18) Uani 1 1 d . . . . .
H7 H 0.099627 0.361566 0.066352 0.024 Uiso 1 1 calc R . . . .
C8 C 0.2058(10) 0.4396(4) 0.0299(4) 0.0174(17) Uani 1 1 d . . . . .
C9 C 0.2984(10) 0.5084(4) 0.0455(4) 0.0165(16) Uani 1 1 d . . . . .
H9 H 0.324285 0.529932 0.012319 0.020 Uiso 1 1 calc R . . . .
C10 C 0.1682(11) 0.4136(5) 0.1936(5) 0.027(2) Uani 1 1 d . . . . .
C11 C 0.1422(11) 0.4008(5) -0.0387(5) 0.026(2) Uani 1 1 d . . . . .
C12 C 0.5405(10) 0.8078(4) 0.1208(4) 0.0185(17) Uani 1 1 d . . . . .
C13 C 0.5574(11) 0.8148(5) 0.0595(4) 0.0230(19) Uani 1 1 d . . . . .
H13 H 0.555426 0.772968 0.023058 0.028 Uiso 1 1 calc R . . . .
C14 C 0.5772(12) 0.8830(5) 0.0515(5) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.5775(12) 0.9444(5) 0.1035(5) 0.027(2) Uani 1 1 d . . . . .
H15 H 0.588067 0.990673 0.096849 0.032 Uiso 1 1 calc R . . . .
C16 C 0.5623(12) 0.9387(5) 0.1657(4) 0.0260(18) Uani 1 1 d D U . . .
C17 C 0.5453(11) 0.8697(5) 0.1736(4) 0.0210(18) Uani 1 1 d . . . . .
H17 H 0.536873 0.865010 0.215857 0.025 Uiso 1 1 calc R . . . .
C18 C 0.5950(15) 0.8914(5) -0.0149(5) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.5638(10) 1.0017(4) 0.2201(4) 0.0366(19) Uani 1 1 d D U . . .
C20 C 1.0504(9) 0.8916(4) 0.2758(4) 0.0141(15) Uani 1 1 d . . . . .
C21 C 1.1467(10) 0.9258(4) 0.3343(4) 0.0161(16) Uani 1 1 d . . . . .
H21 H 1.222010 0.969501 0.345184 0.019 Uiso 1 1 calc R . . . .
C22 C 1.1060(10) 0.8811(4) 0.3722(4) 0.0156(16) Uani 1 1 d . . . . .
C23 C 1.0485(9) 0.9126(4) 0.2165(4) 0.0157(16) Uani 1 1 d . . . . .
C24 C 1.0503(10) 0.8607(5) 0.1558(4) 0.0204(17) Uani 1 1 d . . . . .
H24 H 1.048978 0.811135 0.152800 0.024 Uiso 1 1 calc R . . . .
C25 C 1.0539(11) 0.8818(5) 0.0999(4) 0.0241(19) Uani 1 1 d . . . . .
C26 C 1.0520(12) 0.9537(5) 0.1032(5) 0.028(2) Uani 1 1 d . . . . .
H26 H 1.053952 0.967784 0.064883 0.034 Uiso 1 1 calc R . . . .
C27 C 1.0472(13) 1.0047(5) 0.1629(4) 0.027(2) Uani 1 1 d . . . . .
C28 C 1.0462(11) 0.9842(5) 0.2191(4) 0.0220(18) Uani 1 1 d . . . . .
H28 H 1.043927 1.019725 0.259854 0.026 Uiso 1 1 calc R . . . .
C29 C 1.0619(14) 0.8258(6) 0.0358(5) 0.034(2) Uani 1 1 d . . . . .
C30 C 1.0466(18) 1.0823(6) 0.1658(5) 0.044(3) Uani 1 1 d . . . . .
C31 C 1.1776(10) 0.8893(4) 0.4376(4) 0.0156(16) Uani 1 1 d . . . . .
C32 C 1.2185(10) 0.9593(5) 0.4811(4) 0.0196(17) Uani 1 1 d . . . . .
H32 H 1.193436 1.000109 0.469835 0.024 Uiso 1 1 calc R . . . .
C33 C 1.2973(10) 0.9685(5) 0.5418(4) 0.0185(17) Uani 1 1 d . . . . .
C34 C 1.3337(10) 0.9103(5) 0.5591(4) 0.0210(18) Uani 1 1 d . . . . .
H34 H 1.385500 0.917058 0.600538 0.025 Uiso 1 1 calc R . . . .
C35 C 1.2937(10) 0.8414(5) 0.5152(4) 0.0201(17) Uani 1 1 d . . . . .
C36 C 1.2142(10) 0.8298(5) 0.4550(4) 0.0181(17) Uani 1 1 d . . . . .
H36 H 1.185038 0.782045 0.426070 0.022 Uiso 1 1 calc R . . . .
C37 C 1.3369(12) 1.0430(5) 0.5891(4) 0.026(2) Uani 1 1 d . . . . .
C38 C 1.3440(11) 0.7783(5) 0.5327(4) 0.0242(19) Uani 1 1 d . . . . .
C39 C 0.8059(10) 0.6265(4) 0.4148(4) 0.0159(16) Uani 1 1 d . . . . .
C40 C 0.7552(10) 0.5518(4) 0.3916(4) 0.0165(16) Uani 1 1 d . . . . .
H40 H 0.751384 0.518201 0.415599 0.020 Uiso 1 1 calc R . . . .
C41 C 0.7119(9) 0.5368(4) 0.3267(4) 0.0125(15) Uani 1 1 d . . . . .
C42 C 0.8587(10) 0.6712(5) 0.4809(4) 0.0174(16) Uani 1 1 d . . . . .
C43 C 0.8385(10) 0.7436(4) 0.5035(4) 0.0170(16) Uani 1 1 d . . . . .
H43 H 0.792716 0.765484 0.475030 0.020 Uiso 1 1 calc R . . . .
C44 C 0.8856(11) 0.7843(5) 0.5681(4) 0.0223(18) Uani 1 1 d . . . . .
C45 C 0.9515(11) 0.7543(5) 0.6108(4) 0.0244(19) Uani 1 1 d . . . . .
H45 H 0.981185 0.782136 0.654695 0.029 Uiso 1 1 calc R . . . .
C46 C 0.9733(11) 0.6821(5) 0.5879(4) 0.0236(18) Uani 1 1 d . U . . .
C47 C 0.9284(10) 0.6406(5) 0.5238(4) 0.0186(17) Uani 1 1 d . . . . .
H47 H 0.944968 0.591462 0.509071 0.022 Uiso 1 1 calc R . . . .
C48 C 0.8603(15) 0.8615(6) 0.5924(5) 0.036(2) Uani 1 1 d . . . . .
C49 C 1.0457(14) 0.6482(6) 0.6327(5) 0.0338(19) Uani 1 1 d . U . . .
C50 C 0.6551(10) 0.4654(4) 0.2779(4) 0.0151(16) Uani 1 1 d . . . . .
C51 C 0.5833(10) 0.4082(4) 0.2990(4) 0.0183(17) Uani 1 1 d . . . . .
H51 H 0.568025 0.416316 0.343752 0.022 Uiso 1 1 calc R . . . .
C52 C 0.5343(10) 0.3399(5) 0.2555(4) 0.0199(17) Uani 1 1 d . . . . .
C53 C 0.5565(11) 0.3269(5) 0.1893(5) 0.0243(19) Uani 1 1 d . . . . .
H53 H 0.524260 0.279872 0.159358 0.029 Uiso 1 1 calc R . . . .
C54 C 0.6259(10) 0.3836(5) 0.1687(4) 0.0198(17) Uani 1 1 d . . . . .
C55 C 0.6782(10) 0.4526(4) 0.2121(4) 0.0169(16) Uani 1 1 d . . . . .
H55 H 0.728933 0.490586 0.197004 0.020 Uiso 1 1 calc R . . . .
C56 C 0.4531(13) 0.2798(5) 0.2783(5) 0.033(2) Uani 1 1 d . . . . .
C57 C 0.6520(12) 0.3699(5) 0.0987(4) 0.027(2) Uani 1 1 d . . . . .
C58 C 0.1920(12) 0.6706(6) 0.2621(5) 0.032(2) Uani 1 1 d . . . . .
C59 C 0.2841(14) 0.7393(6) 0.2657(5) 0.037(2) Uani 1 1 d . . . . .
H59 H 0.253597 0.763897 0.236669 0.045 Uiso 1 1 calc R . . . .
C60 C 0.4119(15) 0.7705(7) 0.3086(6) 0.048(3) Uani 1 1 d . . . . .
H60 H 0.468477 0.816574 0.309721 0.058 Uiso 1 1 calc R . . . .
C61 C 0.4606(16) 0.7362(8) 0.3504(6) 0.050(3) Uani 1 1 d . . . . .
H61 H 0.552783 0.758537 0.379612 0.060 Uiso 1 1 calc R . . . .
C62 C 0.3814(15) 0.6714(7) 0.3515(6) 0.046(3) Uani 1 1 d . . . . .
H62 H 0.417099 0.647939 0.380669 0.056 Uiso 1 1 calc R . . . .
C63 C 0.2401(16) 0.6387(7) 0.3067(6) 0.045(3) Uani 1 1 d . . . . .
H63 H 0.179587 0.594324 0.308144 0.054 Uiso 1 1 calc R . . . .
C64 C 0.0584(13) 0.6402(7) 0.2122(6) 0.047(3) Uani 1 1 d . . . . .
H64A H -0.022249 0.672787 0.219327 0.071 Uiso 1 1 calc GR . . . .
H64B H 0.008922 0.592606 0.214633 0.071 Uiso 1 1 calc GR . . . .
H64C H 0.098910 0.634744 0.169344 0.071 Uiso 1 1 calc GR . . . .
F11A F 0.4593(18) 0.9898(9) 0.2653(8) 0.037(4) Uani 0.52(2) 1 d D U P A 2
F12A F 0.495(2) 1.0551(7) 0.2041(7) 0.051(4) Uani 0.52(2) 1 d D U P A 2
F10A F 0.7029(14) 1.0325(10) 0.2528(8) 0.049(4) Uani 0.52(2) 1 d D U P A 2
F29A F 1.157(3) 0.7038(9) 0.6792(8) 0.043(4) Uani 0.54(4) 1 d . U P B 2
F28A F 1.140(5) 0.604(2) 0.6095(19) 0.046(7) Uani 0.54(4) 1 d . U P B 2
F30A F 0.9482(18) 0.6272(13) 0.6673(9) 0.045(5) Uani 0.54(4) 1 d . U P B 2
C1A C 0.766(3) 0.4687(11) 0.5738(10) 0.038(4) Uani 0.5 1 d D U P C -1
H1AA H 0.752973 0.415738 0.562947 0.057 Uiso 0.5 1 calc GR . P C -1
H1AB H 0.760914 0.490049 0.620626 0.057 Uiso 0.5 1 calc GR . P C -1
H1AC H 0.869710 0.487057 0.560733 0.057 Uiso 0.5 1 calc GR . P C -1
C1B C 0.632(3) 0.4890(15) 0.5385(12) 0.028(6) Uani 0.5 1 d D U P C -1
C1C C 0.537(4) 0.4369(16) 0.4876(15) 0.030(6) Uani 0.5 1 d D U P C -1
H1C H 0.555039 0.387950 0.475419 0.036 Uiso 0.5 1 calc R . P C -1
C1D C 0.415(5) 0.4560(17) 0.4545(19) 0.033(7) Uani 0.5 1 d D U P C -1
H1D H 0.353075 0.420510 0.418896 0.040 Uiso 0.5 1 calc R . P C -1
C1E C 0.383(4) 0.5268(17) 0.4734(16) 0.036(6) Uani 0.5 1 d D U P C -1
H1E H 0.296546 0.539496 0.452086 0.043 Uiso 0.5 1 calc R . P C -1
C1F C 0.479(4) 0.5789(18) 0.5237(18) 0.036(7) Uani 0.5 1 d D U P C -1
H1F H 0.460736 0.627839 0.535880 0.043 Uiso 0.5 1 calc R . P C -1
C1G C 0.602(4) 0.5601(16) 0.5563(18) 0.028(6) Uani 0.5 1 d D U P C -1
H1G H 0.665566 0.596014 0.591100 0.033 Uiso 0.5 1 calc R . P C -1


_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
Cu1 N1 1.869(7) . ?
Cu1 N6 1.867(7) . ?
Cu2 N2 1.848(7) . ?
Cu2 N3 1.843(7) . ?
Cu3 N4 1.849(7) . ?
Cu3 N5 1.854(7) . ?
F1 C10 1.333(12) . ?
F2 C10 1.331(11) . ?
F3 C10 1.343(12) . ?
F4 C11 1.336(11) . ?
F5 C11 1.330(11) . ?
F6 C11 1.340(11) . ?
F7 C18 1.337(12) . ?
F8 C18 1.323(14) . ?
F9 C18 1.339(13) . ?
F10 C19 1.354(11) . ?
F11 C19 1.412(12) . ?
F12 C19 1.334(12) . ?
F13 C29 1.325(13) . ?
F14 C29 1.323(12) . ?
F15 C29 1.327(13) . ?
F16 C30 1.297(16) . ?
F17 C30 1.312(15) . ?
F18 C30 1.330(13) . ?
F19 C37 1.304(12) . ?
F20 C37 1.308(12) . ?
F21 C37 1.318(11) . ?
F22 C38 1.340(11) . ?
F23 C38 1.339(11) . ?
F24 C38 1.331(10) . ?
F25 C48 1.305(13) . ?
F26 C48 1.343(13) . ?
F27 C48 1.323(14) . ?
F28 C49 1.39(3) . ?
F29 C49 1.21(2) . ?
F30 C49 1.49(3) . ?
F31 C56 1.308(13) . ?
F32 C56 1.323(12) . ?
F33 C56 1.332(13) . ?
F34 C57 1.321(11) . ?
F35 C57 1.297(12) . ?
F36 C57 1.310(12) . ?
N1 N2 1.363(9) . ?
N1 C1 1.346(10) . ?
N2 C3 1.347(10) . ?
N3 N4 1.368(9) . ?
N3 C20 1.335(11) . ?
N4 C22 1.346(11) . ?
N5 N6 1.373(9) . ?
N5 C39 1.356(10) . ?
N6 C41 1.352(10) . ?
C1 C2 1.390(11) . ?
C1 C4 1.478(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(11) . ?
C3 C12 1.483(11) . ?
C4 C5 1.385(11) . ?
C4 C9 1.394(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(12) . ?
C6 C7 1.396(13) . ?
C6 C10 1.488(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(12) . ?
C8 C9 1.395(11) . ?
C8 C11 1.496(12) . ?
C9 H9 0.9500 . ?
C12 C13 1.386(12) . ?
C12 C17 1.390(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(13) . ?
C14 C15 1.379(14) . ?
C14 C18 1.504(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(13) . ?
C16 C17 1.399(12) . ?
C16 C19 1.427(10) . ?
C17 H17 0.9500 . ?
C19 F11A 1.382(12) . ?
C19 F12A 1.387(11) . ?
C19 F10A 1.315(12) . ?
C20 C21 1.411(11) . ?
C20 C23 1.462(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(11) . ?
C22 C31 1.478(11) . ?
C23 C24 1.403(12) . ?
C23 C28 1.387(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(12) . ?
C25 C26 1.390(14) . ?
C25 C29 1.500(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(13) . ?
C27 C28 1.392(12) . ?
C27 C30 1.500(13) . ?
C28 H28 0.9500 . ?
C31 C32 1.399(11) . ?
C31 C36 1.396(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(11) . ?
C33 C34 1.370(13) . ?
C33 C37 1.495(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(12) . ?
C35 C36 1.390(11) . ?
C35 C38 1.505(12) . ?
C36 H36 0.9500 . ?
C39 C40 1.393(12) . ?
C39 C42 1.456(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(11) . ?
C41 C50 1.482(11) . ?
C42 C43 1.389(12) . ?
C42 C47 1.402(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(11) . ?
C44 C45 1.378(13) . ?
C44 C48 1.491(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(13) . ?
C46 C47 1.393(12) . ?
C46 C49 1.490(12) . ?
C47 H47 0.9500 . ?
C49 F29A 1.440(19) . ?
C49 F28A 1.26(3) . ?
C49 F30A 1.235(17) . ?
C50 C51 1.398(11) . ?
C50 C55 1.396(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(12) . ?
C52 C53 1.403(13) . ?
C52 C56 1.492(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(13) . ?
C54 C55 1.396(12) . ?
C54 C57 1.489(12) . ?
C55 H55 0.9500 . ?
C58 C59 1.429(16) . ?
C58 C63 1.379(16) . ?
C58 C64 1.463(15) . ?
C59 H59 0.9500 . ?
C59 C60 1.344(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.363(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.352(19) . ?
C62 H62 0.9500 . ?
C62 C63 1.453(18) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.504(19) . ?
C1B C1C 1.394(15) . ?
C1B C1G 1.391(15) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.389(15) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.389(15) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.391(15) . ?
C1F H1F 0.9500 . ?
C1F C1G 1.386(15) . ?
C1G H1G 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
N6 Cu1 N1 176.7(3) . . ?
N3 Cu2 N2 178.1(3) . . ?
N4 Cu3 N5 175.2(3) . . ?
N2 N1 Cu1 115.2(5) . . ?
C1 N1 Cu1 136.7(5) . . ?
C1 N1 N2 108.0(6) . . ?
N1 N2 Cu2 120.9(5) . . ?
C3 N2 Cu2 129.8(5) . . ?
C3 N2 N1 108.5(6) . . ?
N4 N3 Cu2 119.4(5) . . ?
C20 N3 Cu2 130.2(5) . . ?
C20 N3 N4 108.9(6) . . ?
N3 N4 Cu3 116.6(5) . . ?
C22 N4 Cu3 135.8(6) . . ?
C22 N4 N3 107.4(6) . . ?
N6 N5 Cu3 118.4(5) . . ?
C39 N5 Cu3 130.8(6) . . ?
C39 N5 N6 108.6(6) . . ?
N5 N6 Cu1 118.4(5) . . ?
C41 N6 Cu1 131.3(6) . . ?
C41 N6 N5 107.2(6) . . ?
N1 C1 C2 108.8(7) . . ?
N1 C1 C4 122.9(7) . . ?
C2 C1 C4 128.2(7) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 C1 105.8(7) . . ?
C3 C2 H2 127.1 . . ?
N2 C3 C2 109.0(7) . . ?
N2 C3 C12 121.4(7) . . ?
C2 C3 C12 129.6(7) . . ?
C5 C4 C1 121.9(7) . . ?
C5 C4 C9 119.8(7) . . ?
C9 C4 C1 118.2(7) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(8) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.7(8) . . ?
C5 C6 C10 119.8(8) . . ?
C7 C6 C10 119.3(8) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.9(8) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 121.1(8) . . ?
C7 C8 C11 119.0(7) . . ?
C9 C8 C11 119.9(8) . . ?
C4 C9 C8 119.8(8) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
F1 C10 F3 106.8(8) . . ?
F1 C10 C6 111.8(7) . . ?
F2 C10 F1 105.9(9) . . ?
F2 C10 F3 105.9(8) . . ?
F2 C10 C6 113.4(7) . . ?
F3 C10 C6 112.5(9) . . ?
F4 C11 F6 105.4(7) . . ?
F4 C11 C8 112.6(8) . . ?
F5 C11 F4 105.8(8) . . ?
F5 C11 F6 106.8(8) . . ?
F5 C11 C8 114.2(7) . . ?
F6 C11 C8 111.3(8) . . ?
C13 C12 C3 119.8(8) . . ?
C13 C12 C17 119.4(8) . . ?
C17 C12 C3 120.8(8) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(8) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C18 120.3(9) . . ?
C15 C14 C13 121.1(9) . . ?
C15 C14 C18 118.6(8) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(8) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 118.5(8) . . ?
C15 C16 C19 120.9(8) . . ?
C17 C16 C19 120.6(8) . . ?
C12 C17 C16 121.1(8) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
F7 C18 F9 106.4(10) . . ?
F7 C18 C14 113.1(8) . . ?
F8 C18 F7 107.7(9) . . ?
F8 C18 F9 106.1(9) . . ?
F8 C18 C14 112.4(10) . . ?
F9 C18 C14 110.7(9) . . ?
F10 C19 F11 98.4(10) . . ?
F10 C19 C16 116.1(9) . . ?
F11 C19 C16 110.6(9) . . ?
F12 C19 F10 110.6(12) . . ?
F12 C19 F11 104.0(11) . . ?
F12 C19 C16 115.2(12) . . ?
F11A C19 C16 112.7(10) . . ?
F11A C19 F12A 98.5(10) . . ?
F12A C19 C16 112.3(9) . . ?
F10A C19 C16 117.7(10) . . ?
F10A C19 F11A 106.0(11) . . ?
F10A C19 F12A 107.8(11) . . ?
N3 C20 C21 109.2(7) . . ?
N3 C20 C23 122.2(7) . . ?
C21 C20 C23 128.5(7) . . ?
C20 C21 H21 128.0 . . ?
C22 C21 C20 104.1(7) . . ?
C22 C21 H21 128.0 . . ?
N4 C22 C21 110.4(7) . . ?
N4 C22 C31 122.6(7) . . ?
C21 C22 C31 127.0(7) . . ?
C24 C23 C20 120.6(7) . . ?
C28 C23 C20 120.7(7) . . ?
C28 C23 C24 118.7(8) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(8) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C29 119.0(9) . . ?
C26 C25 C24 120.7(8) . . ?
C26 C25 C29 120.3(8) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(8) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 120.2(8) . . ?
C26 C27 C30 118.8(8) . . ?
C28 C27 C30 121.0(9) . . ?
C23 C28 C27 121.1(8) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
F13 C29 F15 104.4(9) . . ?
F13 C29 C25 113.6(8) . . ?
F14 C29 F13 105.8(10) . . ?
F14 C29 F15 107.4(10) . . ?
F14 C29 C25 112.8(9) . . ?
F15 C29 C25 112.2(9) . . ?
F16 C30 F17 107.6(11) . . ?
F16 C30 F18 105.1(10) . . ?
F16 C30 C27 112.0(12) . . ?
F17 C30 F18 107.2(12) . . ?
F17 C30 C27 112.1(9) . . ?
F18 C30 C27 112.5(8) . . ?
C32 C31 C22 118.4(7) . . ?
C36 C31 C22 121.6(7) . . ?
C36 C31 C32 119.8(7) . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.1(8) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C37 119.1(8) . . ?
C34 C33 C32 121.3(8) . . ?
C34 C33 C37 119.5(8) . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.8(8) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 121.7(8) . . ?
C34 C35 C38 118.6(8) . . ?
C36 C35 C38 119.7(8) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 C31 119.2(8) . . ?
C35 C36 H36 120.4 . . ?
F19 C37 F20 108.4(10) . . ?
F19 C37 F21 105.9(8) . . ?
F19 C37 C33 113.3(8) . . ?
F20 C37 F21 103.1(9) . . ?
F20 C37 C33 113.7(8) . . ?
F21 C37 C33 111.7(8) . . ?
F22 C38 C35 112.2(7) . . ?
F23 C38 F22 106.3(7) . . ?
F23 C38 C35 111.3(8) . . ?
F24 C38 F22 107.4(8) . . ?
F24 C38 F23 107.3(7) . . ?
F24 C38 C35 112.1(8) . . ?
N5 C39 C40 108.5(7) . . ?
N5 C39 C42 123.0(7) . . ?
C40 C39 C42 128.5(7) . . ?
C39 C40 H40 127.2 . . ?
C41 C40 C39 105.7(7) . . ?
C41 C40 H40 127.2 . . ?
N6 C41 C40 110.0(7) . . ?
N6 C41 C50 121.4(7) . . ?
C40 C41 C50 128.5(7) . . ?
C43 C42 C39 121.6(7) . . ?
C43 C42 C47 118.7(7) . . ?
C47 C42 C39 119.7(8) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(8) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C48 119.8(8) . . ?
C45 C44 C43 121.6(8) . . ?
C45 C44 C48 118.6(8) . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.2(8) . . ?
C46 C45 H45 120.9 . . ?
C45 C46 C47 121.3(8) . . ?
C45 C46 C49 119.5(8) . . ?
C47 C46 C49 119.2(8) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.1(8) . . ?
C46 C47 H47 119.9 . . ?
F25 C48 F26 106.8(10) . . ?
F25 C48 F27 108.5(10) . . ?
F25 C48 C44 112.5(8) . . ?
F26 C48 C44 111.3(9) . . ?
F27 C48 F26 104.6(8) . . ?
F27 C48 C44 112.6(9) . . ?
F28 C49 F30 96(3) . . ?
F28 C49 C46 105(2) . . ?
F29 C49 F28 117(3) . . ?
F29 C49 F30 105.1(17) . . ?
F29 C49 C46 120.9(14) . . ?
F30 C49 C46 109.8(10) . . ?
F29A C49 C46 108.1(11) . . ?
F28A C49 C46 117.2(19) . . ?
F28A C49 F29A 99(3) . . ?
F30A C49 C46 113.6(10) . . ?
F30A C49 F29A 102.6(12) . . ?
F30A C49 F28A 113.6(19) . . ?
C51 C50 C41 118.7(7) . . ?
C55 C50 C41 122.0(7) . . ?
C55 C50 C51 119.2(7) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.7(8) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C53 120.4(8) . . ?
C51 C52 C56 120.3(8) . . ?
C53 C52 C56 119.3(8) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.6(8) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 C55 121.7(8) . . ?
C53 C54 C57 119.0(8) . . ?
C55 C54 C57 119.3(8) . . ?
C50 C55 C54 119.4(8) . . ?
C50 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
F31 C56 F32 106.2(9) . . ?
F31 C56 F33 108.3(10) . . ?
F31 C56 C52 113.2(9) . . ?
F32 C56 F33 102.7(10) . . ?
F32 C56 C52 113.7(8) . . ?
F33 C56 C52 112.1(8) . . ?
F34 C57 C54 112.8(8) . . ?
F35 C57 F34 106.5(9) . . ?
F35 C57 F36 107.2(10) . . ?
F35 C57 C54 112.8(8) . . ?
F36 C57 F34 102.9(9) . . ?
F36 C57 C54 113.8(7) . . ?
C59 C58 C64 118.6(11) . . ?
C63 C58 C59 115.6(10) . . ?
C63 C58 C64 125.8(12) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 C58 122.8(12) . . ?
C60 C59 H59 118.6 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(13) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.1 . . ?
C62 C61 C60 121.9(13) . . ?
C62 C61 H61 119.1 . . ?
C61 C62 H62 121.0 . . ?
C61 C62 C63 118.0(12) . . ?
C63 C62 H62 121.0 . . ?
C58 C63 C62 121.3(12) . . ?
C58 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1C C1B C1A 120.6(14) . . ?
C1G C1B C1A 120.4(15) . . ?
C1G C1B C1C 119.0(13) . . ?
C1B C1C H1C 119.8 . . ?
C1D C1C C1B 120.4(14) . . ?
C1D C1C H1C 119.8 . . ?
C1C C1D H1D 119.8 . . ?
C1C C1D C1E 120.3(14) . . ?
C1E C1D H1D 119.8 . . ?
C1D C1E H1E 120.4 . . ?
C1D C1E C1F 119.1(14) . . ?
C1F C1E H1E 120.4 . . ?
C1E C1F H1F 119.7 . . ?
C1G C1F C1E 120.6(14) . . ?
C1G C1F H1F 119.7 . . ?
C1B C1G H1G 119.8 . . ?
C1F C1G C1B 120.5(14) . . ?
C1F C1G H1G 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9427(11)
2 0.0573(11)
