# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2192952'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H39 Ag3 F9 N9'
_chemical_formula_sum            'C54 H39 Ag3 F9 N9'
_chemical_formula_weight         1308.55
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0018 '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 -0.9805 1.2018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0155 0.0115 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0049 0.0036 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   21.673(4)
_cell_length_b                   10.194(2)
_cell_length_c                   21.619(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4776.4(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100
_cell_measurement_theta_max      31
_cell_measurement_theta_min      26
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XSCALE (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31159
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         31.051
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rayonix SX 165 area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       
'Rayonix SX 165 area detector and Marexperts dtb goniostat'
_diffrn_measurement_device_type  'Marexperts dtb goniostat'
_diffrn_measurement_method       '/f scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.745
_diffrn_source                   synchrotron
_diffrn_source_type              
'Belok station, Kurchatov Center for Synchrotron Radiation and Nanotechnology, Moscow'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                5967
_reflns_number_total             12624
_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       'XDS (Kabsch, 1988a, 1988b, 1993, 2010)'
_computing_data_collection       Automar
_computing_data_reduction        'XDS (Kabsch, 1988a, 1988b, 1993, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 1752 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         12624
_refine_ls_number_restraints     361
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.033
_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)+(0.0596P)²+17.2444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.2025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C53D-C54D
 1.55 with sigma of 0.02
 C38D-C39D = C39-C38
 1.52 with sigma of 0.01
 N8D-C38D = N8-C38
 1.48 with sigma of 0.01
 N8-C39
 2.4 with sigma of 0.01
 N8D-C30D = N8-C30 = N8D-C29D = N8-C29
 1.39 with sigma of 0.02
 N8D-C39D
 2.4 with sigma of 0.01
 C54D-N9
 2.4 with sigma of 0.02
 C24-C23
 1.55 with sigma of 0.02
 N9-C53D
 1.48 with sigma of 0.02
 C26-C27 = C26D-C27D = C26-C37 = C26D-C37 = C29D-C36 = C29-C36 = C29-C28 =
 C28D-C27D = C28-C27 = C29D-C28D = C30D-C35 = C30-C35 = C31-C30 = C31D-C30D =
 C32-C31 = C32D-C31D = C32D-C33 = C32-C33
 1.39 with sigma of 0.01
 N8D-C29D
 1.39 with sigma of 0.01
 N7-C24
 2.4 with sigma of 0.02
 N7-C23
 1.48 with sigma of 0.02
 C26-C6 = C26D-C6
 1.48 with sigma of 0.01
 F5D-C25 = F4D-C25 = F6D-C25
 1.34 with sigma of 0.01
 C53-C54 = C53D-C54D
 1.52 with sigma of 0.01
 N9-C54D
 2.4 with sigma of 0.01
 N9-C53 = N9-C53D
 1.48 with sigma of 0.01
 C54-N9
 2.4 with sigma of 0.01
 F5-C25 = F4D-C25 = F4-C25 = F6D-C25 = F6-C25 = F5D-C25
 1.34 with sigma of 0.01
 F4D-F6D
 2.1 with sigma of 0.02
 F5-F4
 2.1 with sigma of 0.02
 F5D-F4D
 2.1 with sigma of 0.02
 F5D-F6D
 2.1 with sigma of 0.02
 F6-F5
 2.1 with sigma of 0.02
 F6-F4
 2.1 with sigma of 0.02
 F9D-F7D
 2.1 with sigma of 0.02
 C8-C9
 1.35 with sigma of 0.01
 F8D-F9D
 2.1 with sigma of 0.02
 F7-F9
 2.1 with sigma of 0.02
 C40D-C7D = C40-C7
 1.42 with sigma of 0.01
 F8D-F7D
 2.1 with sigma of 0.02
 F8-F9
 2.1 with sigma of 0.02
 F8-F7
 2.1 with sigma of 0.02
 C8-C7D
 1.4 with sigma of 0.01
 N5-C7 = N5-C7D
 1.32 with sigma of 0.01
 F8-C40 = F8D-C40D = F9D-C40D = F9-C40 = F7D-C40D = F7-C40
 1.34 with sigma of 0.01
 N5-C7 \\sim N5-C7D
 with sigma of 0.02
 C7-C40 \\sim C7D-C40D
 with sigma of 0.02
 C9-C7 \\sim C9-C7D
 with sigma of 0.04
 F7-C7 \\sim F7D-C7D
 with sigma of 0.04
 F9-C7 \\sim F9D-C7D
 with sigma of 0.04
 F8-C7 \\sim F8D-C7D
 with sigma of 0.04
 F6D-C25 \\sim F6-C25
 with sigma of 0.02
 C25-F4D \\sim C25-F4
 with sigma of 0.02
 C25-F5D \\sim C25-F5
 with sigma of 0.02
 N5-C40 \\sim N5-C40D
 with sigma of 0.04
 F8-F9 \\sim F8D-F9D
 with sigma of 0.04
 F7-F9 \\sim F7D-F9D
 with sigma of 0.04
 F7-C40 \\sim F7D-C40D
 with sigma of 0.02
 F7-F8 \\sim F7D-F8D
 with sigma of 0.04
 F8-C40 \\sim F8D-C40D
 with sigma of 0.02
 F9-C40 \\sim F9D-C40D
 with sigma of 0.02
2. Restrained planarity
 N8D, C26D, C27D, C28D, C29D, C30D, C31D, C32D, C33, C34, C35, C36, C37
 with sigma of 0.05
 N8, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37
 with sigma of 0.05
 N5, N6, C7, C9
 with sigma of 0.05
 N5, N6, C7D, C8, C9
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Uanis(C26D) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C27D)
\\sim Ueq, Uanis(C28D) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29D) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N8D) \\sim Ueq, Uanis(C31D)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32D) \\sim Ueq, Uanis(C32) \\sim Ueq:
with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(C30D) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C38) \\sim Ueq, Uanis(C38D) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C39D)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C53) \\sim Ueq, Uanis(C53D) \\sim Ueq, Uanis(C54D) \\sim Ueq, Uanis(C54)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F5) \\sim Ueq, Uanis(F4D) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F6D)
\\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F5D) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C54) \\sim Ueq, Uanis(C53D) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54D)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C7D) \\sim Ueq, Uanis(C40D)
\\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(F7) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F8) \\sim Ueq, Uanis(F8D) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F9D)
\\sim Ueq, Uanis(F7D) \\sim Ueq, Uanis(F7) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(N8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N8D) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C30) = Uanis(C30D)
Uanis(N8D) = Uanis(N8)
Uanis(C32) = Uanis(C32D)
Uanis(C27) = Uanis(C27D)
Uanis(C29D) = Uanis(C29)
Uanis(C28D) = Uanis(C28)
Uanis(C31) = Uanis(C31D)
Uanis(C26D) = Uanis(C26)
Uanis(C53D) = Uanis(C53)
Uanis(C54) = Uanis(C54D)
Uanis(F5D) = Uanis(F5) = Uanis(F4D) = Uanis(F4) = Uanis(F6D) = Uanis(F6)
Uanis(C7D) = Uanis(C7)
Uanis(F7) = Uanis(F7D)
Uanis(F9) = Uanis(F9D)
Uanis(C7) = Uanis(C7D)
Uanis(C40D) = Uanis(C40)
Uanis(F8) = Uanis(F8D)
4. Others
 Sof(N8)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(C30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(H33A)=Sof(H37A)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(1)
 Sof(N8D)=Sof(C26D)=Sof(C27D)=Sof(H27D)=Sof(C28D)=Sof(H28D)=Sof(C29D)=
 Sof(C30D)=Sof(C31D)=Sof(H31D)=Sof(C32D)=Sof(H32D)=Sof(H33)=Sof(H37)=Sof(C38D)=
 Sof(H38C)=Sof(H38D)=Sof(C39D)=Sof(H39D)=Sof(H39E)=Sof(H39F)=FVAR(1)
 Sof(C53D)=Sof(H53C)=Sof(H53D)=Sof(C54D)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(2)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(3)
 Sof(F4D)=Sof(F5D)=Sof(F6D)=FVAR(3)
 Sof(F7D)=Sof(F8D)=Sof(F9D)=Sof(C7D)=Sof(C40D)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(C7)=Sof(C40)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C38(H38A,H38B), C38D(H38C,H38D), C53(H53A,H53B), C53D(H53C,
 H53D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C21(H21), C27(H27), C27D(H27D), C28(H28), C28D(H28D), C31(H31),
 C31D(H31D), C32(H32), C32D(H32D), C33(H33), C33(H33A), C34(H34), C37(H37A),
 C37(H37), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C39(H39A,H39B,H39C), C39D(H39D,H39E,H39F), C54(H54A,H54B,
 H54C), C54D(H54D,H54E,H54F)
;
_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 0.25710(6) 0.80610(13) 0.59924(6) 0.0730(4) Uani 1 1 d . . . . .
Ag2 Ag 0.38547(7) 0.62017(15) 0.61361(8) 0.0845(5) Uani 1 1 d . . . . .
Ag3 Ag 0.27261(7) 0.47844(14) 0.54249(7) 0.0763(4) Uani 1 1 d . . . . .
F1 F 0.4990(6) 0.7298(14) 0.7077(7) 0.113(4) Uani 1 1 d . . . . .
F2 F 0.5374(6) 0.9181(13) 0.6785(8) 0.137(6) Uani 1 1 d . . . . .
F3 F 0.5130(6) 0.7743(15) 0.6128(8) 0.128(5) Uani 1 1 d . . . . .
F4 F 0.4896(15) 0.385(3) 0.6843(8) 0.109(4) Uani 0.392(12) 1 d D U P A 2
F4D F 0.4935(10) 0.458(2) 0.6717(9) 0.109(4) Uani 0.608(12) 1 d D U P A 1
F5 F 0.5161(13) 0.500(2) 0.6123(14) 0.109(4) Uani 0.392(12) 1 d D U P A 2
F5D F 0.5503(8) 0.406(2) 0.5934(8) 0.109(4) Uani 0.608(12) 1 d D U P A 1
F6 F 0.5495(10) 0.311(3) 0.6064(14) 0.109(4) Uani 0.392(12) 1 d D U P A 2
F6D F 0.5231(9) 0.2711(16) 0.6571(9) 0.109(4) Uani 0.608(12) 1 d D U P A 1
F7 F 0.133(2) 0.329(4) 0.538(2) 0.094(6) Uani 0.29(3) 1 d D U P B 1
F7D F 0.1359(9) 0.3263(15) 0.5061(12) 0.094(6) Uani 0.71(3) 1 d D U P B 2
F8 F 0.0644(19) 0.395(5) 0.477(3) 0.119(9) Uani 0.29(3) 1 d D U P B 1
F8D F 0.0769(9) 0.418(2) 0.4407(14) 0.119(9) Uani 0.71(3) 1 d D U P B 2
F9 F 0.156(2) 0.381(5) 0.447(2) 0.104(6) Uani 0.29(3) 1 d D U P B 1
F9D F 0.1717(10) 0.411(2) 0.4266(10) 0.104(6) Uani 0.71(3) 1 d D U P B 2
N1 N 0.3363(7) 0.8935(16) 0.6393(6) 0.074(4) Uani 1 1 d . . . . .
N2 N 0.3859(7) 0.8199(14) 0.6347(7) 0.077(4) Uani 1 1 d . . . . .
N3 N 0.3992(7) 0.4268(15) 0.5852(8) 0.082(5) Uani 1 1 d . . . . .
N4 N 0.3512(7) 0.3680(15) 0.5537(7) 0.076(4) Uani 1 1 d . . . . .
N5 N 0.1907(6) 0.5871(14) 0.5328(7) 0.084(5) Uani 1 1 d D . . . .
N6 N 0.1830(7) 0.7080(14) 0.5587(7) 0.081(4) Uani 1 1 d . . . . .
N7 N 0.2008(8) 1.4586(16) 0.6848(11) 0.123(8) Uani 1 1 d D . . . .
N8 N 0.2452(15) -0.136(7) 0.4042(15) 0.160(10) Uani 0.42(3) 1 d D U P C 2
N8D N 0.2276(13) -0.131(5) 0.4143(13) 0.160(10) Uani 0.58(3) 1 d D U P C 1
N9 N 0.0012(8) 1.1745(19) 0.6489(10) 0.111(6) Uani 1 1 d D . . . .
C1 C 0.3497(8) 1.0133(17) 0.6636(8) 0.072(5) Uani 1 1 d . . . . .
C2 C 0.4148(9) 1.010(2) 0.6767(10) 0.091(6) Uani 1 1 d . . . . .
H2 H 0.439893 1.078905 0.691906 0.109 Uiso 1 1 calc R U . . .
C3 C 0.4322(8) 0.888(2) 0.6630(9) 0.077(5) Uani 1 1 d . . . . .
C4 C 0.4452(8) 0.342(2) 0.5935(8) 0.080(6) Uani 1 1 d . . . . .
C5 C 0.4295(9) 0.2249(19) 0.5623(9) 0.084(6) Uani 1 1 d . . . . .
H5 H 0.454556 0.149051 0.557588 0.100 Uiso 1 1 calc R U . . .
C6 C 0.3718(7) 0.2426(17) 0.5407(7) 0.070(5) Uani 1 1 d D . . . .
C7 C 0.1365(11) 0.553(3) 0.5100(18) 0.091(6) Uani 0.29(3) 1 d D U P B 1
C7D C 0.1384(8) 0.5504(17) 0.5068(9) 0.091(6) Uani 0.71(3) 1 d D U P B 2
C8 C 0.0955(9) 0.6505(18) 0.5174(10) 0.115(8) Uani 1 1 d D U . B 2
H8 H 0.053570 0.650628 0.504619 0.138 Uiso 1 1 calc R U . B 2
C9 C 0.1245(10) 0.7473(17) 0.5492(9) 0.091(6) Uani 1 1 d D . . . .
C10 C 0.3094(8) 1.1216(18) 0.6683(8) 0.069(4) Uani 1 1 d . . . . .
C11 C 0.2483(12) 1.1195(19) 0.6478(12) 0.119(8) Uani 1 1 d . . . . .
H11 H 0.233595 1.041376 0.628892 0.143 Uiso 1 1 calc R U . . .
C12 C 0.2064(11) 1.227(2) 0.6534(13) 0.117(9) Uani 1 1 d . . . . .
H12 H 0.164518 1.219265 0.640869 0.140 Uiso 1 1 calc R U . . .
C13 C 0.2284(9) 1.339(2) 0.6771(12) 0.099(7) Uani 1 1 d . . . . .
C14 C 0.2404(8) 1.5413(18) 0.7139(9) 0.082(5) Uani 1 1 d . . . . .
C15 C 0.2297(11) 1.6695(17) 0.7377(11) 0.098(6) Uani 1 1 d . . . . .
H15 H 0.189785 1.707835 0.736059 0.117 Uiso 1 1 calc R U . . .
C16 C 0.2778(13) 1.7353(19) 0.7625(11) 0.106(7) Uani 1 1 d . . . . .
H16 H 0.271671 1.823731 0.774986 0.127 Uiso 1 1 calc R U . . .
C17 C 0.3354(12) 1.681(2) 0.7708(10) 0.101(7) Uani 1 1 d . . . . .
H17 H 0.367615 1.728274 0.790340 0.121 Uiso 1 1 calc R U . . .
C18 C 0.3452(10) 1.548(2) 0.7487(11) 0.097(7) Uani 1 1 d . . . . .
H18 H 0.384759 1.508679 0.751088 0.116 Uiso 1 1 calc R U . . .
C19 C 0.2967(8) 1.4824(19) 0.7244(8) 0.071(5) Uani 1 1 d . . . . .
C20 C 0.2895(9) 1.3477(16) 0.6999(8) 0.070(5) Uani 1 1 d . . . . .
C21 C 0.3289(9) 1.2452(16) 0.6960(8) 0.066(4) Uani 1 1 d . . . . .
H21 H 0.369766 1.253803 0.711476 0.079 Uiso 1 1 calc R U . . .
C22 C 0.4958(11) 0.832(2) 0.6649(18) 0.120(10) Uani 1 1 d . . . . .
C23 C 0.1343(11) 1.484(2) 0.6718(13) 0.139(10) Uani 1 1 d D . . . .
H23A H 0.118022 1.420621 0.641281 0.167 Uiso 1 1 calc R U . . .
H23B H 0.128441 1.574134 0.655315 0.167 Uiso 1 1 calc R U . . .
C24 C 0.1020(12) 1.469(3) 0.7333(15) 0.165(13) Uani 1 1 d D . . . .
H24A H 0.060293 1.505463 0.730487 0.248 Uiso 1 1 calc R U . . .
H24B H 0.125288 1.515716 0.765284 0.248 Uiso 1 1 calc R U . . .
H24C H 0.099593 1.375663 0.743956 0.248 Uiso 1 1 calc R U . . .
C25 C 0.4993(7) 0.3739(16) 0.6247(8) 0.126(10) Uani 1 1 d D . . . .
C26 C 0.3305(9) 0.1485(16) 0.5093(8) 0.078(5) Uani 0.42(3) 1 d D U P C 2
C26D C 0.3309(8) 0.1484(15) 0.5093(7) 0.078(5) Uani 0.58(3) 1 d D U P C 1
C27 C 0.2766(11) 0.181(12) 0.478(2) 0.148(11) Uani 0.42(3) 1 d D U P C 2
H27 H 0.262565 0.268086 0.483640 0.177 Uiso 0.42(3) 1 calc R U P C 2
C27D C 0.2735(11) 0.184(8) 0.4866(17) 0.148(11) Uani 0.58(3) 1 d D U P C 1
H27D H 0.258931 0.271271 0.493030 0.177 Uiso 0.58(3) 1 calc R U P C 1
C28 C 0.240(4) 0.102(6) 0.440(3) 0.180(13) Uani 0.42(3) 1 d D U P C 2
H28 H 0.203767 0.129913 0.420001 0.215 Uiso 0.42(3) 1 calc R U P C 2
C28D C 0.237(4) 0.095(4) 0.454(2) 0.180(13) Uani 0.58(3) 1 d D U P C 1
H28D H 0.197384 0.120171 0.438877 0.215 Uiso 0.58(3) 1 calc R U P C 1
C29 C 0.2646(11) -0.025(6) 0.4360(16) 0.131(9) Uani 0.42(3) 1 d D U P C 2
C29D C 0.2587(9) -0.032(4) 0.4457(12) 0.131(9) Uani 0.58(3) 1 d D U P C 1
C30 C 0.2802(16) -0.250(6) 0.4086(11) 0.097(8) Uani 0.42(3) 1 d D U P C 2
C30D C 0.2702(11) -0.235(4) 0.4190(10) 0.097(8) Uani 0.58(3) 1 d D U P C 1
C31 C 0.264(4) -0.365(6) 0.378(2) 0.113(10) Uani 0.42(3) 1 d D U P C 2
H31 H 0.230103 -0.384010 0.351599 0.136 Uiso 0.42(3) 1 calc R U P C 2
C31D C 0.268(3) -0.363(4) 0.3969(17) 0.113(10) Uani 0.58(3) 1 d D U P C 1
H31D H 0.231502 -0.386430 0.374889 0.136 Uiso 0.58(3) 1 calc R U P C 1
C32 C 0.313(2) -0.443(11) 0.3974(12) 0.092(8) Uani 0.42(3) 1 d D U P C 2
H32 H 0.311629 -0.530179 0.381485 0.111 Uiso 0.42(3) 1 calc R U P C 2
C32D C 0.3118(15) -0.462(7) 0.4028(11) 0.092(8) Uani 0.58(3) 1 d D U P C 1
H32D H 0.307572 -0.547385 0.386276 0.111 Uiso 0.58(3) 1 calc R U P C 1
C33 C 0.3627(9) -0.419(2) 0.4359(8) 0.113(8) Uani 1 1 d D . . . .
H33 H 0.395280 -0.479512 0.442018 0.136 Uiso 0.58(3) 1 calc R U P C 1
H33A H 0.391490 -0.486098 0.445025 0.136 Uiso 0.42(3) 1 calc R U P C 2
C34 C 0.3699(9) -0.2955(18) 0.4605(8) 0.086(5) Uani 1 1 d . . . . .
H34 H 0.405148 -0.273920 0.484616 0.103 Uiso 1 1 calc R U . . .
C35 C 0.3254(8) -0.2060(17) 0.4493(6) 0.075(5) Uani 1 1 d D . . . .
C36 C 0.3170(7) -0.0683(17) 0.4670(6) 0.069(5) Uani 1 1 d D . . . .
C37 C 0.3510(7) 0.0210(14) 0.5001(6) 0.068(4) Uani 1 1 d D . . . .
H37A H 0.389442 -0.005079 0.517218 0.081 Uiso 0.42(3) 1 calc R U P C 2
H37 H 0.389365 -0.005351 0.517299 0.081 Uiso 0.58(3) 1 calc R U P C 1
C38 C 0.2151(18) -0.121(5) 0.3427(15) 0.090(16) Uani 0.42(3) 1 d D U P C 2
H38A H 0.230061 -0.188485 0.313509 0.108 Uiso 0.42(3) 1 calc R U P C 2
H38B H 0.223696 -0.033031 0.324961 0.108 Uiso 0.42(3) 1 calc R U P C 2
C38D C 0.1627(12) -0.137(3) 0.3925(14) 0.080(10) Uani 0.58(3) 1 d D U P C 1
H38C H 0.134861 -0.093203 0.422204 0.096 Uiso 0.58(3) 1 calc R U P C 1
H38D H 0.149310 -0.229719 0.387748 0.096 Uiso 0.58(3) 1 calc R U P C 1
C39 C 0.1465(16) -0.137(7) 0.355(3) 0.11(2) Uani 0.42(3) 1 d D U P C 2
H39A H 0.122951 -0.090926 0.322894 0.160 Uiso 0.42(3) 1 calc R U P C 2
H39B H 0.136308 -0.101234 0.395534 0.160 Uiso 0.42(3) 1 calc R U P C 2
H39C H 0.135944 -0.230882 0.353794 0.160 Uiso 0.42(3) 1 calc R U P C 2
C39D C 0.1618(19) -0.067(4) 0.3303(15) 0.110(16) Uani 0.58(3) 1 d D U P C 1
H39D H 0.121761 -0.081087 0.310240 0.166 Uiso 0.58(3) 1 calc R U P C 1
H39E H 0.194646 -0.102312 0.303863 0.166 Uiso 0.58(3) 1 calc R U P C 1
H39F H 0.168423 0.026913 0.336660 0.166 Uiso 0.58(3) 1 calc R U P C 1
C40 C 0.1220(17) 0.421(3) 0.495(2) 0.105(9) Uani 0.29(3) 1 d D U P B 1
C40D C 0.1303(9) 0.4340(17) 0.4711(11) 0.105(9) Uani 0.71(3) 1 d D U P B 2
C41 C 0.0985(10) 0.867(2) 0.5705(11) 0.095(6) Uani 1 1 d . . . . .
C42 C 0.0568(9) 0.935(2) 0.5360(11) 0.090(6) Uani 1 1 d . . . . .
H42 H 0.050008 0.905285 0.494871 0.108 Uiso 1 1 calc R U . . .
C43 C 0.0243(10) 1.040(3) 0.5546(13) 0.108(8) Uani 1 1 d . . . . .
H43 H -0.002965 1.085907 0.527836 0.129 Uiso 1 1 calc R U . . .
C44 C 0.0330(9) 1.076(2) 0.6134(14) 0.094(7) Uani 1 1 d . . . . .
C45 C 0.0245(10) 1.172(2) 0.7092(11) 0.089(6) Uani 1 1 d . . . . .
C46 C 0.0020(12) 1.248(2) 0.7608(12) 0.107(8) Uani 1 1 d . . . . .
H46 H -0.030836 1.308972 0.756694 0.128 Uiso 1 1 calc R U . . .
C47 C 0.0318(12) 1.225(2) 0.8180(13) 0.109(7) Uani 1 1 d . . . . .
H47 H 0.020048 1.273242 0.853645 0.131 Uiso 1 1 calc R U . . .
C48 C 0.0790(14) 1.130(3) 0.8220(15) 0.134(11) Uani 1 1 d . . . . .
H48 H 0.100363 1.120418 0.860119 0.161 Uiso 1 1 calc R U . . .
C49 C 0.0962(11) 1.048(2) 0.7712(10) 0.097(7) Uani 1 1 d . . . . .
H49 H 0.125371 0.979489 0.775587 0.116 Uiso 1 1 calc R U . . .
C50 C 0.0678(12) 1.075(2) 0.7148(10) 0.098(7) Uani 1 1 d . . . . .
C51 C 0.0722(9) 1.018(2) 0.6550(11) 0.096(6) Uani 1 1 d . . . . .
C52 C 0.1056(8) 0.9104(16) 0.6313(11) 0.080(6) Uani 1 1 d . . . . .
H52 H 0.133899 0.866120 0.657549 0.096 Uiso 1 1 calc R U . . .
C53 C -0.0465(10) 1.259(4) 0.619(3) 0.087(11) Uani 0.57(2) 1 d D U P D 1
H53A H -0.075364 1.293802 0.650691 0.104 Uiso 0.57(2) 1 calc R U P D 1
H53B H -0.070388 1.207981 0.588364 0.104 Uiso 0.57(2) 1 calc R U P D 1
C53D C -0.0350(13) 1.289(4) 0.627(4) 0.087(11) Uani 0.43(2) 1 d D U P D 2
H53C H -0.028687 1.304242 0.582674 0.104 Uiso 0.43(2) 1 calc R U P D 2
H53D H -0.022455 1.369527 0.650140 0.104 Uiso 0.43(2) 1 calc R U P D 2
C54 C -0.0107(17) 1.369(2) 0.5883(15) 0.094(9) Uani 0.57(2) 1 d D U P D 1
H54A H -0.037862 1.416091 0.559658 0.141 Uiso 0.57(2) 1 calc R U P D 1
H54B H 0.024319 1.332330 0.565477 0.141 Uiso 0.57(2) 1 calc R U P D 1
H54C H 0.004504 1.429971 0.619932 0.141 Uiso 0.57(2) 1 calc R U P D 1
C54D C -0.1024(11) 1.257(4) 0.641(2) 0.094(9) Uani 0.43(2) 1 d D U P D 2
H54D H -0.113516 1.175274 0.619532 0.141 Uiso 0.43(2) 1 calc R U P D 2
H54E H -0.128695 1.328322 0.625858 0.141 Uiso 0.43(2) 1 calc R U P D 2
H54F H -0.108172 1.245936 0.685416 0.141 Uiso 0.43(2) 1 calc R 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
Ag1 N1 2.120(13) . ?
Ag1 N6 2.085(14) . ?
Ag2 Ag3 3.230(2) . ?
Ag2 N2 2.086(14) . ?
Ag2 N3 2.086(15) . ?
Ag3 N4 2.056(15) . ?
Ag3 N5 2.104(14) . ?
F1 C22 1.39(3) . ?
F2 C22 1.29(2) . ?
F3 C22 1.32(3) . ?
F4 C25 1.311(12) . ?
F4D C25 1.333(9) . ?
F5 C25 1.366(12) . ?
F5D C25 1.337(9) . ?
F6 C25 1.321(12) . ?
F6D C25 1.362(9) . ?
F7 C40 1.337(12) . ?
F7D C40D 1.340(12) . ?
F8 C40 1.337(12) . ?
F8D C40D 1.339(12) . ?
F9 C40 1.341(13) . ?
F9D C40D 1.336(12) . ?
N1 N2 1.31(2) . ?
N1 C1 1.36(2) . ?
N2 C3 1.36(2) . ?
N3 N4 1.380(19) . ?
N3 C4 1.33(2) . ?
N4 C6 1.38(2) . ?
N5 N6 1.36(2) . ?
N5 C7 1.319(13) . ?
N5 C7D 1.320(12) . ?
N6 C9 1.34(2) . ?
N7 C13 1.37(3) . ?
N7 C14 1.36(2) . ?
N7 C23 1.49(2) . ?
N8 C29 1.39(3) . ?
N8 C30 1.40(3) . ?
N8 C38 1.490(14) . ?
N8D C29D 1.391(12) . ?
N8D C30D 1.41(2) . ?
N8D C38D 1.485(14) . ?
N9 C44 1.44(3) . ?
N9 C45 1.40(3) . ?
N9 C53 1.487(14) . ?
N9 C53D 1.485(12) . ?
C1 C2 1.44(2) . ?
C1 C10 1.41(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.33(3) . ?
C3 C22 1.49(3) . ?
C4 C5 1.42(3) . ?
C4 C25 1.39(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.35(2) . ?
C6 C26 1.478(14) . ?
C6 C26D 1.474(13) . ?
C7 C40 1.423(12) . ?
C7D C8 1.398(13) . ?
C7D C40D 1.427(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.357(13) . ?
C9 C41 1.42(3) . ?
C10 C11 1.40(3) . ?
C10 C21 1.46(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.43(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.34(3) . ?
C13 C20 1.42(3) . ?
C14 C15 1.42(3) . ?
C14 C19 1.38(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.35(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.38(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.45(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.35(2) . ?
C19 C20 1.48(2) . ?
C20 C21 1.35(2) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.51(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.385(14) . ?
C26 C37 1.388(14) . ?
C26D C27D 1.387(14) . ?
C26D C37 1.384(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(14) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.397(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(14) . ?
C28D H28D 0.9500 . ?
C28D C29D 1.394(14) . ?
C29 C36 1.391(14) . ?
C29D C36 1.394(14) . ?
C30 C31 1.390(14) . ?
C30 C35 1.392(14) . ?
C30D C31D 1.390(14) . ?
C30D C35 1.396(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(14) . ?
C31D H31D 0.9500 . ?
C31D C32D 1.389(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(14) . ?
C32D H32D 0.9500 . ?
C32D C33 1.384(14) . ?
C33 H33 0.9500 . ?
C33 H33A 0.9500 . ?
C33 C34 1.37(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.35(2) . ?
C35 C36 1.47(2) . ?
C36 C37 1.37(2) . ?
C37 H37A 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.519(14) . ?
C38D H38C 0.9900 . ?
C38D H38D 0.9900 . ?
C38D C39D 1.524(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C41 C42 1.36(3) . ?
C41 C52 1.40(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.35(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.34(3) . ?
C44 C51 1.37(3) . ?
C45 C46 1.44(3) . ?
C45 C50 1.37(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.41(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.41(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.43(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.39(3) . ?
C50 C51 1.42(3) . ?
C51 C52 1.41(3) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.524(14) . ?
C53D H53C 0.9900 . ?
C53D H53D 0.9900 . ?
C53D C54D 1.524(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54D H54D 0.9800 . ?
C54D H54E 0.9800 . ?
C54D H54F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ag1 N1 175.8(7) . . ?
N2 Ag2 Ag3 122.9(4) . . ?
N3 Ag2 Ag3 63.0(4) . . ?
N3 Ag2 N2 170.4(6) . . ?
N4 Ag3 Ag2 64.0(4) . . ?
N4 Ag3 N5 178.2(6) . . ?
N5 Ag3 Ag2 116.8(4) . . ?
N2 N1 Ag1 113.0(11) . . ?
N2 N1 C1 111.6(14) . . ?
C1 N1 Ag1 135.0(14) . . ?
N1 N2 Ag2 124.8(11) . . ?
N1 N2 C3 106.2(14) . . ?
C3 N2 Ag2 126.5(13) . . ?
N4 N3 Ag2 116.6(12) . . ?
C4 N3 Ag2 132.8(13) . . ?
C4 N3 N4 110.5(14) . . ?
N3 N4 Ag3 116.4(11) . . ?
N3 N4 C6 105.0(13) . . ?
C6 N4 Ag3 138.5(11) . . ?
N6 N5 Ag3 122.5(10) . . ?
C7 N5 Ag3 130.5(18) . . ?
C7 N5 N6 106.5(19) . . ?
C7D N5 Ag3 128.2(13) . . ?
C7D N5 N6 109.1(14) . . ?
N5 N6 Ag1 120.8(11) . . ?
C9 N6 Ag1 130.3(12) . . ?
C9 N6 N5 108.7(13) . . ?
C13 N7 C23 123.7(18) . . ?
C14 N7 C13 109.6(17) . . ?
C14 N7 C23 126.1(18) . . ?
C29 N8 C30 119(3) . . ?
C29 N8 C38 120(4) . . ?
C30 N8 C38 113(4) . . ?
C29D N8D C30D 101(2) . . ?
C29D N8D C38D 130(3) . . ?
C30D N8D C38D 128(3) . . ?
C44 N9 C53 120(3) . . ?
C44 N9 C53D 130(4) . . ?
C45 N9 C44 108.1(17) . . ?
C45 N9 C53 132(3) . . ?
C45 N9 C53D 120(4) . . ?
N1 C1 C2 105.1(17) . . ?
N1 C1 C10 126.8(16) . . ?
C10 C1 C2 127.7(17) . . ?
C1 C2 H2 127.5 . . ?
C3 C2 C1 104.9(17) . . ?
C3 C2 H2 127.5 . . ?
N2 C3 C22 119.9(18) . . ?
C2 C3 N2 111.3(16) . . ?
C2 C3 C22 127.8(19) . . ?
N3 C4 C5 107.7(15) . . ?
N3 C4 C25 123.3(18) . . ?
C25 C4 C5 128.9(19) . . ?
C4 C5 H5 127.0 . . ?
C6 C5 C4 105.9(17) . . ?
C6 C5 H5 127.0 . . ?
N4 C6 C26 119.8(15) . . ?
N4 C6 C26D 120.1(15) . . ?
C5 C6 N4 110.7(14) . . ?
C5 C6 C26 129.4(18) . . ?
C5 C6 C26D 129.2(18) . . ?
N5 C7 C40 122(2) . . ?
N5 C7D C8 107.1(15) . . ?
N5 C7D C40D 124.9(16) . . ?
C8 C7D C40D 127.9(15) . . ?
C7D C8 H8 126.1 . . ?
C9 C8 C7D 107.8(16) . . ?
C9 C8 H8 126.1 . . ?
N6 C9 C8 107.3(17) . . ?
N6 C9 C41 125.5(16) . . ?
C8 C9 C41 127.2(19) . . ?
C1 C10 C21 121.8(16) . . ?
C11 C10 C1 123.5(17) . . ?
C11 C10 C21 114.7(18) . . ?
C10 C11 H11 117.8 . . ?
C10 C11 C12 124.4(19) . . ?
C12 C11 H11 117.8 . . ?
C11 C12 H12 121.3 . . ?
C13 C12 C11 117(2) . . ?
C13 C12 H12 121.3 . . ?
N7 C13 C20 107.9(18) . . ?
C12 C13 N7 131(2) . . ?
C12 C13 C20 121(2) . . ?
N7 C14 C15 129.4(19) . . ?
N7 C14 C19 111.4(17) . . ?
C19 C14 C15 119.1(18) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118(2) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 118.3 . . ?
C15 C16 C17 123(2) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 118(2) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 119(2) . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C20 104.6(16) . . ?
C18 C19 C14 122.3(19) . . ?
C18 C19 C20 133.0(19) . . ?
C13 C20 C19 106.5(17) . . ?
C21 C20 C13 121.3(17) . . ?
C21 C20 C19 132.2(17) . . ?
C10 C21 H21 119.7 . . ?
C20 C21 C10 120.6(16) . . ?
C20 C21 H21 119.7 . . ?
F1 C22 C3 110(2) . . ?
F2 C22 F1 109(3) . . ?
F2 C22 F3 107(2) . . ?
F2 C22 C3 112.8(19) . . ?
F3 C22 F1 102.9(19) . . ?
F3 C22 C3 114(3) . . ?
N7 C23 H23A 110.7 . . ?
N7 C23 H23B 110.7 . . ?
N7 C23 C24 105.2(19) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.7 . . ?
C24 C23 H23B 110.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F4 C25 F5 98.7(16) . . ?
F4 C25 F6 118.0(19) . . ?
F4 C25 C4 111.3(19) . . ?
F4D C25 F5D 107.8(15) . . ?
F4D C25 F6D 97.8(14) . . ?
F4D C25 C4 116.0(16) . . ?
F5 C25 C4 110.3(19) . . ?
F5D C25 F6D 97.9(14) . . ?
F5D C25 C4 120.6(16) . . ?
F6 C25 F5 100.1(16) . . ?
F6 C25 C4 116.0(18) . . ?
F6D C25 C4 113.1(17) . . ?
C27 C26 C6 126(5) . . ?
C27 C26 C37 115(6) . . ?
C37 C26 C6 118.6(18) . . ?
C27D C26D C6 122(4) . . ?
C37 C26D C6 119.1(17) . . ?
C37 C26D C27D 119(4) . . ?
C26 C27 H27 115.7 . . ?
C26 C27 C28 129(10) . . ?
C28 C27 H27 115.7 . . ?
C26D C27D H27D 119.5 . . ?
C26D C27D C28D 121(8) . . ?
C28D C27D H27D 119.5 . . ?
C27 C28 H28 124.5 . . ?
C29 C28 C27 111(10) . . ?
C29 C28 H28 124.5 . . ?
C27D C28D H28D 120.7 . . ?
C29D C28D C27D 119(8) . . ?
C29D C28D H28D 120.7 . . ?
N8 C29 C28 132(6) . . ?
N8 C29 C36 103(3) . . ?
C36 C29 C28 125(7) . . ?
N8D C29D C28D 125(4) . . ?
N8D C29D C36 114(3) . . ?
C36 C29D C28D 121(5) . . ?
C31 C30 N8 122(5) . . ?
C31 C30 C35 139(6) . . ?
C35 C30 N8 99(3) . . ?
C31D C30D N8D 131(4) . . ?
C31D C30D C35 113(4) . . ?
C35 C30D N8D 116(2) . . ?
C30 C31 H31 130.8 . . ?
C32 C31 C30 98(8) . . ?
C32 C31 H31 130.8 . . ?
C30D C31D H31D 115.8 . . ?
C32D C31D C30D 128(6) . . ?
C32D C31D H31D 115.8 . . ?
C31 C32 H32 114.0 . . ?
C33 C32 C31 132(8) . . ?
C33 C32 H32 114.0 . . ?
C31D C32D H32D 124.3 . . ?
C33 C32D C31D 111(6) . . ?
C33 C32D H32D 124.3 . . ?
C32 C33 H33A 120.4 . . ?
C32D C33 H33 117.3 . . ?
C34 C33 C32 119(5) . . ?
C34 C33 C32D 125(4) . . ?
C34 C33 H33 117.3 . . ?
C34 C33 H33A 120.4 . . ?
C33 C34 H34 121.1 . . ?
C35 C34 C33 117.8(19) . . ?
C35 C34 H34 121.1 . . ?
C30 C35 C36 113(3) . . ?
C30D C35 C36 103(2) . . ?
C34 C35 C30 113(3) . . ?
C34 C35 C30D 124(2) . . ?
C34 C35 C36 133.5(17) . . ?
C29 C36 C35 106(3) . . ?
C29D C36 C35 106(2) . . ?
C37 C36 C29 118(3) . . ?
C37 C36 C29D 119(2) . . ?
C37 C36 C35 134.8(15) . . ?
C26 C37 H37A 119.2 . . ?
C26D C37 H37 119.1 . . ?
C36 C37 C26 121.6(16) . . ?
C36 C37 C26D 121.9(16) . . ?
C36 C37 H37A 119.2 . . ?
C36 C37 H37 119.1 . . ?
N8 C38 H38A 110.7 . . ?
N8 C38 H38B 110.7 . . ?
N8 C38 C39 105.3(13) . . ?
H38A C38 H38B 108.8 . . ?
C39 C38 H38A 110.7 . . ?
C39 C38 H38B 110.7 . . ?
N8D C38D H38C 110.6 . . ?
N8D C38D H38D 110.6 . . ?
N8D C38D C39D 105.8(12) . . ?
H38C C38D H38D 108.7 . . ?
C39D C38D H38C 110.6 . . ?
C39D C38D H38D 110.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38D C39D H39D 109.5 . . ?
C38D C39D H39E 109.5 . . ?
C38D C39D H39F 109.5 . . ?
H39D C39D H39E 109.5 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
F7 C40 F9 103.4(18) . . ?
F7 C40 C7 118(3) . . ?
F8 C40 F7 103.7(18) . . ?
F8 C40 F9 103.2(18) . . ?
F8 C40 C7 117(3) . . ?
F9 C40 C7 110(3) . . ?
F7D C40D C7D 111.4(15) . . ?
F8D C40D F7D 104.9(14) . . ?
F8D C40D C7D 118.1(15) . . ?
F9D C40D F7D 101.7(13) . . ?
F9D C40D F8D 101.9(14) . . ?
F9D C40D C7D 116.8(17) . . ?
C42 C41 C9 122(2) . . ?
C42 C41 C52 115(2) . . ?
C52 C41 C9 122.2(19) . . ?
C41 C42 H42 117.0 . . ?
C43 C42 C41 126(2) . . ?
C43 C42 H42 117.0 . . ?
C42 C43 H43 122.2 . . ?
C44 C43 C42 116(2) . . ?
C44 C43 H43 122.2 . . ?
C43 C44 N9 129(2) . . ?
C43 C44 C51 126(2) . . ?
C51 C44 N9 104(2) . . ?
N9 C45 C46 126(2) . . ?
C50 C45 N9 110.1(19) . . ?
C50 C45 C46 123(2) . . ?
C45 C46 H46 122.2 . . ?
C47 C46 C45 116(2) . . ?
C47 C46 H46 122.2 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120(3) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 118.6 . . ?
C47 C48 C49 123(2) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 121.8 . . ?
C50 C49 C48 116(2) . . ?
C50 C49 H49 121.8 . . ?
C45 C50 C49 121(2) . . ?
C45 C50 C51 105.2(19) . . ?
C49 C50 C51 133(2) . . ?
C44 C51 C50 112(2) . . ?
C44 C51 C52 115(2) . . ?
C52 C51 C50 133(2) . . ?
C41 C52 C51 122.2(18) . . ?
C41 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
N9 C53 H53A 110.7 . . ?
N9 C53 H53B 110.7 . . ?
N9 C53 C54 105.1(12) . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
N9 C53D H53C 110.5 . . ?
N9 C53D H53D 110.5 . . ?
N9 C53D C54D 106.0(12) . . ?
H53C C53D H53D 108.7 . . ?
C54D C53D H53C 110.5 . . ?
C54D C53D H53D 110.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53D C54D H54D 109.5 . . ?
C53D C54D H54E 109.5 . . ?
C53D C54D H54F 109.5 . . ?
H54D C54D H54E 109.5 . . ?
H54D C54D H54F 109.5 . . ?
H54E C54D H54F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 N2 Ag2 -16.2(17) . . . . ?
Ag1 N1 N2 C3 -179.2(11) . . . . ?
Ag1 N1 C1 C2 -174.2(13) . . . . ?
Ag1 N1 C1 C10 0(3) . . . . ?
Ag1 N6 C9 C8 176.1(15) . . . . ?
Ag1 N6 C9 C41 -5(3) . . . . ?
Ag2 N2 C3 C2 -172.0(14) . . . . ?
Ag2 N2 C3 C22 18(3) . . . . ?
Ag2 N3 N4 Ag3 -2.1(16) . . . . ?
Ag2 N3 N4 C6 -179.8(11) . . . . ?
Ag2 N3 C4 C5 -178.8(13) . . . . ?
Ag2 N3 C4 C25 -2(3) . . . . ?
Ag3 N4 C6 C5 -177.5(14) . . . . ?
Ag3 N4 C6 C26 0(3) . . . . ?
Ag3 N4 C6 C26D 1(3) . . . . ?
Ag3 N5 N6 Ag1 9.0(14) . . . . ?
Ag3 N5 N6 C9 -174.6(13) . . . . ?
Ag3 N5 C7 C40 10(5) . . . . ?
Ag3 N5 C7D C8 173.8(15) . . . . ?
Ag3 N5 C7D C40D -10(3) . . . . ?
N1 N2 C3 C2 -9(2) . . . . ?
N1 N2 C3 C22 -179(2) . . . . ?
N1 C1 C2 C3 -4(2) . . . . ?
N1 C1 C10 C11 0(3) . . . . ?
N1 C1 C10 C21 179.3(17) . . . . ?
N2 N1 C1 C2 -2(2) . . . . ?
N2 N1 C1 C10 172.0(18) . . . . ?
N2 C3 C22 F1 -74(3) . . . . ?
N2 C3 C22 F2 164(2) . . . . ?
N2 C3 C22 F3 41(3) . . . . ?
N3 N4 C6 C5 -1(2) . . . . ?
N3 N4 C6 C26 177.2(15) . . . . ?
N3 N4 C6 C26D 177.4(14) . . . . ?
N3 C4 C5 C6 -5(2) . . . . ?
N3 C4 C25 F4 72(3) . . . . ?
N3 C4 C25 F4D 34(3) . . . . ?
N3 C4 C25 F5 -37(3) . . . . ?
N3 C4 C25 F5D -99(2) . . . . ?
N3 C4 C25 F6 -150(2) . . . . ?
N3 C4 C25 F6D 145.7(19) . . . . ?
N4 N3 C4 C5 4(2) . . . . ?
N4 N3 C4 C25 -179.0(16) . . . . ?
N4 C6 C26 C27 16(3) . . . . ?
N4 C6 C26 C37 -176.2(14) . . . . ?
N4 C6 C26D C27D 6(2) . . . . ?
N4 C6 C26D C37 -176.0(13) . . . . ?
N5 N6 C9 C8 0.1(19) . . . . ?
N5 N6 C9 C41 179(2) . . . . ?
N5 C7 C40 F7 50(5) . . . . ?
N5 C7 C40 F8 175(3) . . . . ?
N5 C7 C40 F9 -68(4) . . . . ?
N5 C7D C8 C9 1(2) . . . . ?
N5 C7D C40D F7D 67(2) . . . . ?
N5 C7D C40D F8D -171.3(18) . . . . ?
N5 C7D C40D F9D -49(3) . . . . ?
N6 N5 C7 C40 -162(3) . . . . ?
N6 N5 C7D C8 -1.1(14) . . . . ?
N6 N5 C7D C40D 175(2) . . . . ?
N6 C9 C41 C42 143(2) . . . . ?
N6 C9 C41 C52 -48(3) . . . . ?
N7 C13 C20 C19 2(2) . . . . ?
N7 C13 C20 C21 -177.2(19) . . . . ?
N7 C14 C15 C16 -177(2) . . . . ?
N7 C14 C19 C18 175(2) . . . . ?
N7 C14 C19 C20 -1(2) . . . . ?
N8 C29 C36 C35 1.2(11) . . . . ?
N8 C29 C36 C37 175.3(9) . . . . ?
N8 C30 C31 C32 179.7(12) . . . . ?
N8 C30 C35 C34 -176.3(9) . . . . ?
N8 C30 C35 C36 -1.0(12) . . . . ?
N8D C29D C36 C35 -1.3(13) . . . . ?
N8D C29D C36 C37 -178.2(9) . . . . ?
N8D C30D C31D C32D 179.5(12) . . . . ?
N8D C30D C35 C34 176.8(10) . . . . ?
N8D C30D C35 C36 1.1(12) . . . . ?
N9 C44 C51 C50 -1(2) . . . . ?
N9 C44 C51 C52 175.8(16) . . . . ?
N9 C45 C46 C47 178(2) . . . . ?
N9 C45 C50 C49 -177(2) . . . . ?
N9 C45 C50 C51 1(3) . . . . ?
C1 N1 N2 Ag2 169.7(12) . . . . ?
C1 N1 N2 C3 7(2) . . . . ?
C1 C2 C3 N2 8(2) . . . . ?
C1 C2 C3 C22 177(3) . . . . ?
C1 C10 C11 C12 178(2) . . . . ?
C1 C10 C21 C20 179.9(17) . . . . ?
C2 C1 C10 C11 172(2) . . . . ?
C2 C1 C10 C21 -8(3) . . . . ?
C2 C3 C22 F1 118(2) . . . . ?
C2 C3 C22 F2 -4(5) . . . . ?
C2 C3 C22 F3 -127(2) . . . . ?
C4 N3 N4 Ag3 175.3(12) . . . . ?
C4 N3 N4 C6 -2(2) . . . . ?
C4 C5 C6 N4 3(2) . . . . ?
C4 C5 C6 C26 -174.4(17) . . . . ?
C4 C5 C6 C26D -174.6(16) . . . . ?
C5 C4 C25 F4 -112(2) . . . . ?
C5 C4 C25 F4D -150(2) . . . . ?
C5 C4 C25 F5 139(2) . . . . ?
C5 C4 C25 F5D 77(3) . . . . ?
C5 C4 C25 F6 26(3) . . . . ?
C5 C4 C25 F6D -38(3) . . . . ?
C5 C6 C26 C27 -167(2) . . . . ?
C5 C6 C26 C37 1(3) . . . . ?
C5 C6 C26D C27D -176.3(16) . . . . ?
C5 C6 C26D C37 2(3) . . . . ?
C6 C26 C27 C28 169.7(18) . . . . ?
C6 C26 C37 C36 -174.8(13) . . . . ?
C6 C26D C27D C28D 177.1(15) . . . . ?
C6 C26D C37 C36 -174.9(12) . . . . ?
C7 N5 N6 Ag1 -178(2) . . . . ?
C7 N5 N6 C9 -2.1(17) . . . . ?
C7D N5 N6 Ag1 -175.8(13) . . . . ?
C7D N5 N6 C9 0.7(13) . . . . ?
C7D C8 C9 N6 -1(2) . . . . ?
C7D C8 C9 C41 -179(2) . . . . ?
C8 C7D C40D F7D -118(2) . . . . ?
C8 C7D C40D F8D 4(3) . . . . ?
C8 C7D C40D F9D 126(2) . . . . ?
C8 C9 C41 C42 -39(4) . . . . ?
C8 C9 C41 C52 130(2) . . . . ?
C9 C41 C42 C43 172(2) . . . . ?
C9 C41 C52 C51 -170.0(19) . . . . ?
C10 C1 C2 C3 -177.5(19) . . . . ?
C10 C11 C12 C13 3(4) . . . . ?
C11 C10 C21 C20 -1(3) . . . . ?
C11 C12 C13 N7 176(3) . . . . ?
C11 C12 C13 C20 -4(4) . . . . ?
C12 C13 C20 C19 -178(2) . . . . ?
C12 C13 C20 C21 3(3) . . . . ?
C13 N7 C14 C15 -172(2) . . . . ?
C13 N7 C14 C19 3(3) . . . . ?
C13 N7 C23 C24 95(3) . . . . ?
C13 C20 C21 C10 0(3) . . . . ?
C14 N7 C13 C12 177(3) . . . . ?
C14 N7 C13 C20 -3(3) . . . . ?
C14 N7 C23 C24 -75(3) . . . . ?
C14 C15 C16 C17 -6(4) . . . . ?
C14 C19 C20 C13 0(2) . . . . ?
C14 C19 C20 C21 178.6(19) . . . . ?
C15 C14 C19 C18 -10(3) . . . . ?
C15 C14 C19 C20 174.1(17) . . . . ?
C15 C16 C17 C18 3(4) . . . . ?
C16 C17 C18 C19 -4(3) . . . . ?
C17 C18 C19 C14 7(3) . . . . ?
C17 C18 C19 C20 -177.7(19) . . . . ?
C18 C19 C20 C13 -176(2) . . . . ?
C18 C19 C20 C21 3(4) . . . . ?
C19 C14 C15 C16 9(3) . . . . ?
C19 C20 C21 C10 -179.1(17) . . . . ?
C21 C10 C11 C12 -1(3) . . . . ?
C23 N7 C13 C12 6(5) . . . . ?
C23 N7 C13 C20 -174(2) . . . . ?
C23 N7 C14 C15 -1(4) . . . . ?
C23 N7 C14 C19 174(2) . . . . ?
C25 C4 C5 C6 179.0(19) . . . . ?
C26 C27 C28 C29 0.5(14) . . . . ?
C26D C27D C28D C29D 0.2(14) . . . . ?
C27 C26 C37 C36 -5.3(12) . . . . ?
C27 C28 C29 N8 -179.9(11) . . . . ?
C27 C28 C29 C36 2.1(19) . . . . ?
C27D C26D C37 C36 3.0(12) . . . . ?
C27D C28D C29D N8D -179.4(10) . . . . ?
C27D C28D C29D C36 -1.7(19) . . . . ?
C28 C29 C36 C35 179.7(13) . . . . ?
C28 C29 C36 C37 -6(2) . . . . ?
C28D C29D C36 C35 -179.2(12) . . . . ?
C28D C29D C36 C37 3.9(18) . . . . ?
C29 N8 C30 C31 -179.7(12) . . . . ?
C29 N8 C30 C35 1.9(13) . . . . ?
C29 N8 C38 C39 -102(4) . . . . ?
C29 C36 C37 C26 7.7(16) . . . . ?
C29D N8D C30D C31D -179.4(14) . . . . ?
C29D N8D C30D C35 -1.8(12) . . . . ?
C29D N8D C38D C39D 84(3) . . . . ?
C29D C36 C37 C26D -4.5(16) . . . . ?
C30 N8 C29 C28 179.6(14) . . . . ?
C30 N8 C29 C36 -2.1(13) . . . . ?
C30 N8 C38 C39 111(4) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C30 C35 C36 C29 -0.1(13) . . . . ?
C30 C35 C36 C37 -172.9(13) . . . . ?
C30D N8D C29D C28D 179.6(13) . . . . ?
C30D N8D C29D C36 1.8(12) . . . . ?
C30D N8D C38D C39D -110(3) . . . . ?
C30D C31D C32D C33 0(2) . . . . ?
C30D C35 C36 C29D 0.1(11) . . . . ?
C30D C35 C36 C37 176.3(12) . . . . ?
C31 C30 C35 C34 6(2) . . . . ?
C31 C30 C35 C36 -178.9(17) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C31D C30D C35 C34 -5.1(18) . . . . ?
C31D C30D C35 C36 179.2(10) . . . . ?
C31D C32D C33 C34 0.3(18) . . . . ?
C32 C33 C34 C35 4.4(16) . . . . ?
C32D C33 C34 C35 -3.4(17) . . . . ?
C33 C34 C35 C30 -5.7(16) . . . . ?
C33 C34 C35 C30D 5.9(17) . . . . ?
C33 C34 C35 C36 -179.8(9) . . . . ?
C34 C35 C36 C29 174.0(13) . . . . ?
C34 C35 C36 C29D -175.0(13) . . . . ?
C34 C35 C36 C37 1.2(18) . . . . ?
C35 C30 C31 C32 -3(2) . . . . ?
C35 C30D C31D C32D 2(2) . . . . ?
C35 C36 C37 C26 179.8(10) . . . . ?
C35 C36 C37 C26D 179.6(10) . . . . ?
C37 C26 C27 C28 1.1(9) . . . . ?
C37 C26D C27D C28D -0.8(9) . . . . ?
C38 N8 C29 C28 35(3) . . . . ?
C38 N8 C29 C36 -147(3) . . . . ?
C38 N8 C30 C31 -33(3) . . . . ?
C38 N8 C30 C35 149(3) . . . . ?
C38D N8D C29D C28D -12(3) . . . . ?
C38D N8D C29D C36 171(2) . . . . ?
C38D N8D C30D C31D 11(3) . . . . ?
C38D N8D C30D C35 -171(2) . . . . ?
C40D C7D C8 C9 -175(2) . . . . ?
C41 C42 C43 C44 -3(3) . . . . ?
C42 C41 C52 C51 0(3) . . . . ?
C42 C43 C44 N9 -173.1(19) . . . . ?
C42 C43 C44 C51 1(3) . . . . ?
C43 C44 C51 C50 -177(2) . . . . ?
C43 C44 C51 C52 0(3) . . . . ?
C44 N9 C45 C46 -175(2) . . . . ?
C44 N9 C45 C50 -2(2) . . . . ?
C44 N9 C53 C54 -83(4) . . . . ?
C44 N9 C53D C54D 108(5) . . . . ?
C44 C51 C52 C41 -1(3) . . . . ?
C45 N9 C44 C43 177(2) . . . . ?
C45 N9 C44 C51 2(2) . . . . ?
C45 N9 C53 C54 95(4) . . . . ?
C45 N9 C53D C54D -92(5) . . . . ?
C45 C46 C47 C48 -2(3) . . . . ?
C45 C50 C51 C44 0(3) . . . . ?
C45 C50 C51 C52 -176(2) . . . . ?
C46 C45 C50 C49 -4(4) . . . . ?
C46 C45 C50 C51 174(2) . . . . ?
C46 C47 C48 C49 -4(4) . . . . ?
C47 C48 C49 C50 6(4) . . . . ?
C48 C49 C50 C45 -2(4) . . . . ?
C48 C49 C50 C51 -180(3) . . . . ?
C49 C50 C51 C44 178(2) . . . . ?
C49 C50 C51 C52 2(5) . . . . ?
C50 C45 C46 C47 6(3) . . . . ?
C50 C51 C52 C41 175(2) . . . . ?
C52 C41 C42 C43 2(3) . . . . ?
C53 N9 C44 C43 -4(3) . . . . ?
C53 N9 C44 C51 -179.2(17) . . . . ?
C53 N9 C45 C46 6(4) . . . . ?
C53 N9 C45 C50 179(2) . . . . ?
C53D N9 C44 C43 -21(4) . . . . ?
C53D N9 C44 C51 163(2) . . . . ?
C53D N9 C45 C46 21(3) . . . . ?
C53D N9 C45 C50 -166(2) . . . . ?

_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_TPA_PzH
_database_code_depnum_ccdc_archive 'CCDC 2192955'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H16 F3 N3)'
_chemical_formula_sum            'C44 H32 F6 N6'
_chemical_formula_weight         758.75
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.971(2)
_cell_length_b                   13.3722(12)
_cell_length_c                   24.747(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.356(2)
_cell_angle_gamma                90
_cell_volume                     7416.1(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    120
_cell_measurement_theta_max      21.519
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.1262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.773
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4681
_reflns_number_total             7283
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.053
_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)+9.6841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1955
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C9B(H9B), C5A(H5A), C2B(H2B), C6A(H6A), C8B(H8B), C6B(H6B), C5B(H5B),
 C8A(H8A), C9A(H9A), C2A(H2A), C17A(H17A), C21A(H21A), C11B(H11B), C17B(H17B),
 C15A(H15A), C20A(H20A), C15B(H15B), C19A(H19A), C18A(H18A), C18B(H18B),
 C11A(H11A), C14A(H14A), C19B(H19B), C21B(H21B), C14B(H14B), C12B(H12B),
 C13A(H13A), C20B(H20B), C13B(H13B), C12A(H12A)
;
_atom_sites_solution_hydrogens   mixed
_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
F2A F 0.64621(9) 0.54378(17) 0.72812(9) 0.0606(6) Uani 1 1 d . . . . .
F1A F 0.60011(10) 0.6284(2) 0.64466(10) 0.0832(8) Uani 1 1 d . . . . .
N1B N 0.56636(12) 0.75616(18) 0.75570(12) 0.0358(6) Uani 1 1 d . . . . .
N1A N 0.46520(12) 0.54667(18) 0.67008(11) 0.0364(6) Uani 1 1 d . . . . .
N3A N 0.29456(11) 0.18687(18) 0.66824(11) 0.0348(6) Uani 1 1 d . . . . .
N3B N 0.44699(11) 1.10113(19) 0.54026(11) 0.0400(6) Uani 1 1 d . . . . .
N2B N 0.59824(11) 0.71305(18) 0.81265(11) 0.0370(6) Uani 1 1 d . . . . .
N2A N 0.51283(12) 0.59203(18) 0.67270(12) 0.0414(6) Uani 1 1 d . . . . .
F3A F 0.61275(13) 0.4727(2) 0.63866(16) 0.1102(12) Uani 1 1 d . . . . .
F3B F 0.64011(12) 0.7417(2) 0.94650(11) 0.0961(9) Uani 1 1 d . . . . .
C3B C 0.57483(12) 0.85587(19) 0.75605(13) 0.0281(6) Uani 1 1 d . . . . .
C4A C 0.41949(12) 0.3810(2) 0.66102(12) 0.0294(6) Uani 1 1 d . . . . .
C4B C 0.54345(12) 0.9173(2) 0.69981(13) 0.0289(6) Uani 1 1 d . . . . .
C7A C 0.33583(12) 0.2528(2) 0.66495(13) 0.0299(6) Uani 1 1 d . . . . .
C9B C 0.50096(12) 0.8770(2) 0.64244(13) 0.0320(6) Uani 1 1 d . . . . .
H9B H 0.493368 0.807098 0.639201 0.038 Uiso 1 1 calc R U . . .
C3A C 0.46499(13) 0.4464(2) 0.66198(12) 0.0302(6) Uani 1 1 d . . . . .
C5A C 0.37846(13) 0.4166(2) 0.67705(13) 0.0334(7) Uani 1 1 d . . . . .
H5A H 0.378864 0.485390 0.686877 0.040 Uiso 1 1 calc R U . . .
C2B C 0.61551(12) 0.8797(2) 0.81776(13) 0.0320(6) Uani 1 1 d . . . . .
H2B H 0.631545 0.943729 0.834348 0.038 Uiso 1 1 calc R U . . .
C7B C 0.47940(13) 1.0396(2) 0.59296(13) 0.0336(7) Uani 1 1 d . . . . .
C16A C 0.25614(12) 0.1270(2) 0.61528(14) 0.0332(7) Uani 1 1 d . . . . .
F2B F 0.70719(15) 0.7030(3) 0.92887(12) 0.1362(15) Uani 1 1 d . . . . .
C6A C 0.33731(13) 0.3536(2) 0.67886(14) 0.0339(7) Uani 1 1 d . . . . .
H6A H 0.309693 0.379452 0.689762 0.041 Uiso 1 1 calc R U . . .
C8B C 0.46962(13) 0.9367(2) 0.59016(13) 0.0345(7) Uani 1 1 d . . . . .
H8B H 0.440927 0.907096 0.551642 0.041 Uiso 1 1 calc R U . . .
C6B C 0.52280(13) 1.0801(2) 0.65037(13) 0.0337(7) Uani 1 1 d . . . . .
H6B H 0.530969 1.149744 0.653487 0.040 Uiso 1 1 calc R U . . .
C5B C 0.55366(13) 1.0205(2) 0.70213(13) 0.0321(7) Uani 1 1 d . . . . .
H5B H 0.582701 1.049904 0.740531 0.038 Uiso 1 1 calc R U . . .
C8A C 0.37618(13) 0.2168(2) 0.64822(13) 0.0325(7) Uani 1 1 d . . . . .
H8A H 0.375403 0.148076 0.638020 0.039 Uiso 1 1 calc R U . . .
C9A C 0.41709(13) 0.2797(2) 0.64632(13) 0.0316(6) Uani 1 1 d . . . . .
H9A H 0.444250 0.253695 0.634795 0.038 Uiso 1 1 calc R U . . .
C10A C 0.27473(13) 0.2149(2) 0.71093(14) 0.0344(7) Uani 1 1 d . . . . .
C2A C 0.51542(13) 0.4255(2) 0.65878(14) 0.0350(7) Uani 1 1 d . . . . .
H2A H 0.528457 0.362005 0.653117 0.042 Uiso 1 1 calc R U . . .
C1B C 0.62788(13) 0.7896(2) 0.85029(13) 0.0334(7) Uani 1 1 d . . . . .
C10B C 0.47241(14) 1.1890(2) 0.53086(13) 0.0378(7) Uani 1 1 d . . . . .
C17A C 0.23317(14) 0.0386(2) 0.62408(15) 0.0419(8) Uani 1 1 d . . . . .
H17A H 0.243570 0.017908 0.665093 0.050 Uiso 1 1 calc R U . . .
C21A C 0.24046(13) 0.1556(2) 0.55494(14) 0.0412(8) Uani 1 1 d . . . . .
H21A H 0.255790 0.216065 0.548517 0.049 Uiso 1 1 calc R U . . .
C1A C 0.54301(14) 0.5175(2) 0.66565(14) 0.0385(7) Uani 1 1 d . . . . .
C16B C 0.39403(13) 1.0635(2) 0.48654(14) 0.0393(7) Uani 1 1 d . . . . .
C11B C 0.52976(15) 1.1898(2) 0.54101(15) 0.0433(8) Uani 1 1 d . . . . .
H11B H 0.554480 1.132482 0.557649 0.052 Uiso 1 1 calc R U . . .
C17B C 0.39147(15) 1.0562(2) 0.42926(15) 0.0443(8) Uani 1 1 d . . . . .
H17B H 0.424029 1.078285 0.425020 0.053 Uiso 1 1 calc R U . . .
C22B C 0.66810(15) 0.7708(2) 0.91748(15) 0.0439(8) Uani 1 1 d . . . . .
C15A C 0.21644(14) 0.2455(2) 0.68877(17) 0.0431(8) Uani 1 1 d . . . . .
H15A H 0.188226 0.245144 0.645157 0.052 Uiso 1 1 calc R U . . .
C20A C 0.20286(14) 0.0971(3) 0.50418(15) 0.0475(8) Uani 1 1 d . . . . .
H20A H 0.192735 0.117322 0.463179 0.057 Uiso 1 1 calc R U . . .
C15B C 0.43719(18) 1.2743(2) 0.50855(14) 0.0506(9) Uani 1 1 d . . . . .
H15B H 0.398041 1.274173 0.502517 0.061 Uiso 1 1 calc R U . . .
C19A C 0.17986(15) 0.0091(3) 0.51265(16) 0.0478(8) Uani 1 1 d . . . . .
H19A H 0.154023 -0.031255 0.477733 0.057 Uiso 1 1 calc R U . . .
C22A C 0.60064(17) 0.5394(3) 0.66923(16) 0.0507(9) Uani 1 1 d . . . . .
C18A C 0.19494(16) -0.0194(2) 0.57265(17) 0.0482(9) Uani 1 1 d . . . . .
H18A H 0.178927 -0.079351 0.578735 0.058 Uiso 1 1 calc R U . . .
C18B C 0.34098(17) 1.0165(3) 0.37837(16) 0.0543(10) Uani 1 1 d . . . . .
H18B H 0.339272 1.010909 0.339225 0.065 Uiso 1 1 calc R U . . .
C11A C 0.31501(17) 0.2138(3) 0.77401(15) 0.0501(9) Uani 1 1 d . . . . .
H11A H 0.354635 0.191226 0.788973 0.060 Uiso 1 1 calc R U . . .
C14A C 0.20001(17) 0.2767(3) 0.7316(2) 0.0581(11) Uani 1 1 d . . . . .
H14A H 0.160121 0.297511 0.716997 0.070 Uiso 1 1 calc R U . . .
C19B C 0.29338(17) 0.9851(3) 0.38363(18) 0.0595(11) Uani 1 1 d . . . . .
H19B H 0.259174 0.957189 0.348572 0.071 Uiso 1 1 calc R U . . .
C21B C 0.34557(15) 1.0348(3) 0.49154(17) 0.0541(9) Uani 1 1 d . . . . .
H21B H 0.346401 1.042639 0.530125 0.065 Uiso 1 1 calc R U . . .
C14B C 0.4587(2) 1.3582(3) 0.49530(17) 0.0625(11) Uani 1 1 d . . . . .
H14B H 0.434483 1.416315 0.480359 0.075 Uiso 1 1 calc R U . . .
C12B C 0.55116(19) 1.2752(3) 0.52673(17) 0.0567(10) Uani 1 1 d . . . . .
H12B H 0.590357 1.276141 0.532903 0.068 Uiso 1 1 calc R U . . .
C13A C 0.2404(2) 0.2779(3) 0.7944(2) 0.0591(11) Uani 1 1 d . . . . .
H13A H 0.228847 0.300855 0.823069 0.071 Uiso 1 1 calc R U . . .
C20B C 0.29570(16) 0.9946(3) 0.44019(19) 0.0611(10) Uani 1 1 d . . . . .
H20B H 0.262803 0.973330 0.444043 0.073 Uiso 1 1 calc R U . . .
C13B C 0.5148(2) 1.3593(3) 0.50332(17) 0.0670(13) Uani 1 1 d . . . . .
H13B H 0.528929 1.417451 0.492914 0.080 Uiso 1 1 calc R U . . .
C12A C 0.2979(2) 0.2458(3) 0.81592(18) 0.0626(11) Uani 1 1 d . . . . .
H12A H 0.325921 0.245466 0.859584 0.075 Uiso 1 1 calc R U . . .
H1B H 0.5457(16) 0.717(3) 0.7235(18) 0.064(12) Uiso 1 1 d . . . . .
H1A H 0.4389(16) 0.590(3) 0.6760(17) 0.065(11) Uiso 1 1 d . . . . .
F1B F 0.69553(14) 0.8522(2) 0.94743(11) 0.1157(12) 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
F2A C22A 1.336(4) . ?
F1A C22A 1.333(4) . ?
N1B N2B 1.351(3) . ?
N1B C3B 1.351(3) . ?
N1B H1B 0.88(4) . ?
N1A N2A 1.350(4) . ?
N1A C3A 1.356(4) . ?
N1A H1A 0.96(4) . ?
N3A C7A 1.422(4) . ?
N3A C16A 1.426(4) . ?
N3A C10A 1.440(4) . ?
N3B C7B 1.406(4) . ?
N3B C10B 1.424(4) . ?
N3B C16B 1.437(4) . ?
N2B C1B 1.336(4) . ?
N2A C1A 1.333(4) . ?
F3A C22A 1.307(4) . ?
F3B C22B 1.313(4) . ?
C3B C4B 1.459(4) . ?
C3B C2B 1.385(4) . ?
C4A C3A 1.460(4) . ?
C4A C5A 1.395(4) . ?
C4A C9A 1.397(4) . ?
C4B C9B 1.393(4) . ?
C4B C5B 1.401(4) . ?
C7A C6A 1.386(4) . ?
C7A C8A 1.393(4) . ?
C9B H9B 0.9500 . ?
C9B C8B 1.382(4) . ?
C3A C2A 1.380(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.380(4) . ?
C2B H2B 0.9500 . ?
C2B C1B 1.393(4) . ?
C7B C8B 1.395(4) . ?
C7B C6B 1.401(4) . ?
C16A C17A 1.390(4) . ?
C16A C21A 1.388(4) . ?
F2B C22B 1.282(4) . ?
C6A H6A 0.9500 . ?
C8B H8B 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C5B 1.371(4) . ?
C5B H5B 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.375(4) . ?
C9A H9A 0.9500 . ?
C10A C15A 1.386(4) . ?
C10A C11A 1.371(4) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.391(4) . ?
C1B C22B 1.471(4) . ?
C10B C11B 1.380(5) . ?
C10B C15B 1.389(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.389(4) . ?
C21A H21A 0.9500 . ?
C21A C20A 1.380(4) . ?
C1A C22A 1.483(5) . ?
C16B C17B 1.389(4) . ?
C16B C21B 1.380(5) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.391(5) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.385(5) . ?
C22B F1B 1.306(4) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.392(5) . ?
C20A H20A 0.9500 . ?
C20A C19A 1.382(5) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.365(5) . ?
C19A H19A 0.9500 . ?
C19A C18A 1.384(5) . ?
C18A H18A 0.9500 . ?
C18B H18B 0.9500 . ?
C18B C19B 1.373(6) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.386(5) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.366(5) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.376(5) . ?
C21B H21B 0.9500 . ?
C21B C20B 1.385(5) . ?
C14B H14B 0.9500 . ?
C14B C13B 1.366(6) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.393(6) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.377(6) . ?
C20B H20B 0.9500 . ?
C13B H13B 0.9500 . ?
C12A H12A 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
N2B N1B H1B 118(2) . . ?
C3B N1B N2B 113.7(2) . . ?
C3B N1B H1B 128(2) . . ?
N2A N1A C3A 112.8(3) . . ?
N2A N1A H1A 115(2) . . ?
C3A N1A H1A 132(2) . . ?
C7A N3A C16A 119.6(2) . . ?
C7A N3A C10A 116.1(2) . . ?
C16A N3A C10A 118.5(2) . . ?
C7B N3B C10B 121.7(2) . . ?
C7B N3B C16B 119.8(2) . . ?
C10B N3B C16B 116.4(2) . . ?
C1B N2B N1B 103.5(2) . . ?
C1A N2A N1A 104.1(2) . . ?
N1B C3B C4B 122.6(2) . . ?
N1B C3B C2B 105.4(2) . . ?
C2B C3B C4B 132.0(3) . . ?
C5A C4A C3A 121.3(2) . . ?
C5A C4A C9A 117.7(3) . . ?
C9A C4A C3A 120.9(3) . . ?
C9B C4B C3B 121.8(2) . . ?
C9B C4B C5B 117.3(3) . . ?
C5B C4B C3B 120.8(2) . . ?
C6A C7A N3A 121.0(3) . . ?
C6A C7A C8A 118.7(3) . . ?
C8A C7A N3A 120.3(2) . . ?
C4B C9B H9B 119.4 . . ?
C8B C9B C4B 121.3(3) . . ?
C8B C9B H9B 119.4 . . ?
N1A C3A C4A 122.5(3) . . ?
N1A C3A C2A 106.0(3) . . ?
C2A C3A C4A 131.4(3) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A C4A 121.1(3) . . ?
C6A C5A H5A 119.5 . . ?
C3B C2B H2B 127.4 . . ?
C3B C2B C1B 105.2(2) . . ?
C1B C2B H2B 127.4 . . ?
C8B C7B N3B 121.5(3) . . ?
C8B C7B C6B 117.7(3) . . ?
C6B C7B N3B 120.8(3) . . ?
C17A C16A N3A 119.3(3) . . ?
C21A C16A N3A 121.6(3) . . ?
C21A C16A C17A 119.1(3) . . ?
C7A C6A H6A 119.7 . . ?
C5A C6A C7A 120.7(3) . . ?
C5A C6A H6A 119.7 . . ?
C9B C8B C7B 121.1(3) . . ?
C9B C8B H8B 119.4 . . ?
C7B C8B H8B 119.4 . . ?
C7B C6B H6B 119.5 . . ?
C5B C6B C7B 120.9(3) . . ?
C5B C6B H6B 119.5 . . ?
C4B C5B H5B 119.2 . . ?
C6B C5B C4B 121.7(3) . . ?
C6B C5B H5B 119.2 . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A C7A 120.6(3) . . ?
C9A C8A H8A 119.7 . . ?
C4A C9A H9A 119.4 . . ?
C8A C9A C4A 121.2(3) . . ?
C8A C9A H9A 119.4 . . ?
C15A C10A N3A 120.7(3) . . ?
C11A C10A N3A 118.9(3) . . ?
C11A C10A C15A 120.4(3) . . ?
C3A C2A H2A 127.5 . . ?
C3A C2A C1A 105.0(3) . . ?
C1A C2A H2A 127.5 . . ?
N2B C1B C2B 112.1(3) . . ?
N2B C1B C22B 119.1(3) . . ?
C2B C1B C22B 128.7(3) . . ?
C11B C10B N3B 121.6(3) . . ?
C11B C10B C15B 120.0(3) . . ?
C15B C10B N3B 118.4(3) . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A C16A 119.7(3) . . ?
C18A C17A H17A 120.1 . . ?
C16A C21A H21A 119.6 . . ?
C20A C21A C16A 120.8(3) . . ?
C20A C21A H21A 119.6 . . ?
N2A C1A C2A 112.1(3) . . ?
N2A C1A C22A 119.2(3) . . ?
C2A C1A C22A 128.6(3) . . ?
C17B C16B N3B 119.9(3) . . ?
C21B C16B N3B 120.3(3) . . ?
C21B C16B C17B 119.8(3) . . ?
C10B C11B H11B 120.2 . . ?
C10B C11B C12B 119.6(3) . . ?
C12B C11B H11B 120.2 . . ?
C16B C17B H17B 120.3 . . ?
C18B C17B C16B 119.3(3) . . ?
C18B C17B H17B 120.3 . . ?
F3B C22B C1B 113.3(3) . . ?
F2B C22B F3B 105.4(3) . . ?
F2B C22B C1B 113.6(3) . . ?
F2B C22B F1B 108.7(3) . . ?
F1B C22B F3B 103.3(3) . . ?
F1B C22B C1B 111.8(3) . . ?
C10A C15A H15A 120.6 . . ?
C10A C15A C14A 118.8(3) . . ?
C14A C15A H15A 120.6 . . ?
C21A C20A H20A 119.8 . . ?
C21A C20A C19A 120.4(3) . . ?
C19A C20A H20A 119.8 . . ?
C10B C15B H15B 119.9 . . ?
C14B C15B C10B 120.1(4) . . ?
C14B C15B H15B 119.9 . . ?
C20A C19A H19A 120.4 . . ?
C20A C19A C18A 119.2(3) . . ?
C18A C19A H19A 120.4 . . ?
F2A C22A C1A 112.6(3) . . ?
F1A C22A F2A 104.9(3) . . ?
F1A C22A C1A 111.8(3) . . ?
F3A C22A F2A 108.8(3) . . ?
F3A C22A F1A 107.2(3) . . ?
F3A C22A C1A 111.2(3) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A C17A 120.9(3) . . ?
C19A C18A H18A 119.6 . . ?
C17B C18B H18B 119.5 . . ?
C19B C18B C17B 121.0(4) . . ?
C19B C18B H18B 119.5 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0(3) . . ?
C12A C11A H11A 120.0 . . ?
C15A C14A H14A 119.5 . . ?
C13A C14A C15A 121.0(3) . . ?
C13A C14A H14A 119.5 . . ?
C18B C19B H19B 120.3 . . ?
C18B C19B C20B 119.3(3) . . ?
C20B C19B H19B 120.3 . . ?
C16B C21B H21B 120.1 . . ?
C16B C21B C20B 119.9(4) . . ?
C20B C21B H21B 120.1 . . ?
C15B C14B H14B 119.7 . . ?
C15B C14B C13B 120.6(4) . . ?
C13B C14B H14B 119.7 . . ?
C11B C12B H12B 120.2 . . ?
C11B C12B C13B 119.6(4) . . ?
C13B C12B H12B 120.2 . . ?
C14A C13A H13A 120.1 . . ?
C14A C13A C12A 119.7(3) . . ?
C12A C13A H13A 120.1 . . ?
C19B C20B C21B 120.6(4) . . ?
C19B C20B H20B 119.7 . . ?
C21B C20B H20B 119.7 . . ?
C14B C13B C12B 120.1(4) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A C11A 120.1(4) . . ?
C13A C12A H12A 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1B N2B C1B C2B -0.6(3) . . . . ?
N1B N2B C1B C22B 180.0(3) . . . . ?
N1B C3B C4B C9B 2.4(4) . . . . ?
N1B C3B C4B C5B -179.8(3) . . . . ?
N1B C3B C2B C1B -0.6(3) . . . . ?
N1A N2A C1A C2A -0.2(3) . . . . ?
N1A N2A C1A C22A -177.1(3) . . . . ?
N1A C3A C2A C1A 0.2(3) . . . . ?
N3A C7A C6A C5A 178.4(3) . . . . ?
N3A C7A C8A C9A -178.5(3) . . . . ?
N3A C16A C17A C18A 179.0(3) . . . . ?
N3A C16A C21A C20A -179.5(3) . . . . ?
N3A C10A C15A C14A -176.8(3) . . . . ?
N3A C10A C11A C12A 176.4(3) . . . . ?
N3B C7B C8B C9B -178.9(3) . . . . ?
N3B C7B C6B C5B 178.8(3) . . . . ?
N3B C10B C11B C12B 175.2(3) . . . . ?
N3B C10B C15B C14B -176.0(3) . . . . ?
N3B C16B C17B C18B 177.7(3) . . . . ?
N3B C16B C21B C20B -177.2(3) . . . . ?
N2B N1B C3B C4B -178.3(2) . . . . ?
N2B N1B C3B C2B 0.3(3) . . . . ?
N2B C1B C22B F3B -66.4(4) . . . . ?
N2B C1B C22B F2B 53.9(5) . . . . ?
N2B C1B C22B F1B 177.4(3) . . . . ?
N2A N1A C3A C4A 176.8(2) . . . . ?
N2A N1A C3A C2A -0.4(3) . . . . ?
N2A C1A C22A F2A 82.3(4) . . . . ?
N2A C1A C22A F1A -35.5(4) . . . . ?
N2A C1A C22A F3A -155.3(3) . . . . ?
C3B N1B N2B C1B 0.1(3) . . . . ?
C3B C4B C9B C8B 177.1(3) . . . . ?
C3B C4B C5B C6B -177.2(3) . . . . ?
C3B C2B C1B N2B 0.8(3) . . . . ?
C3B C2B C1B C22B -179.9(3) . . . . ?
C4A C3A C2A C1A -176.5(3) . . . . ?
C4A C5A C6A C7A 0.2(4) . . . . ?
C4B C3B C2B C1B 177.8(3) . . . . ?
C4B C9B C8B C7B -0.1(4) . . . . ?
C7A N3A C16A C17A 155.6(3) . . . . ?
C7A N3A C16A C21A -25.3(4) . . . . ?
C7A N3A C10A C15A 110.8(3) . . . . ?
C7A N3A C10A C11A -67.2(4) . . . . ?
C7A C8A C9A C4A 0.0(4) . . . . ?
C9B C4B C5B C6B 0.7(4) . . . . ?
C3A N1A N2A C1A 0.3(3) . . . . ?
C3A C4A C5A C6A -177.0(3) . . . . ?
C3A C4A C9A C8A 176.9(3) . . . . ?
C3A C2A C1A N2A 0.0(3) . . . . ?
C3A C2A C1A C22A 176.5(3) . . . . ?
C5A C4A C3A N1A -9.0(4) . . . . ?
C5A C4A C3A C2A 167.3(3) . . . . ?
C5A C4A C9A C8A -0.7(4) . . . . ?
C2B C3B C4B C9B -175.8(3) . . . . ?
C2B C3B C4B C5B 2.0(5) . . . . ?
C2B C1B C22B F3B 114.3(4) . . . . ?
C2B C1B C22B F2B -125.4(4) . . . . ?
C2B C1B C22B F1B -1.9(5) . . . . ?
C7B N3B C10B C11B 43.7(4) . . . . ?
C7B N3B C10B C15B -138.9(3) . . . . ?
C7B N3B C16B C17B -118.2(3) . . . . ?
C7B N3B C16B C21B 62.0(4) . . . . ?
C7B C6B C5B C4B 0.3(4) . . . . ?
C16A N3A C7A C6A 126.0(3) . . . . ?
C16A N3A C7A C8A -54.7(4) . . . . ?
C16A N3A C10A C15A -42.3(4) . . . . ?
C16A N3A C10A C11A 139.7(3) . . . . ?
C16A C17A C18A C19A 0.7(5) . . . . ?
C16A C21A C20A C19A 0.4(5) . . . . ?
C6A C7A C8A C9A 0.8(4) . . . . ?
C8B C7B C6B C5B -1.2(4) . . . . ?
C6B C7B C8B C9B 1.0(4) . . . . ?
C5B C4B C9B C8B -0.8(4) . . . . ?
C8A C7A C6A C5A -0.9(4) . . . . ?
C9A C4A C3A N1A 173.5(3) . . . . ?
C9A C4A C3A C2A -10.2(5) . . . . ?
C9A C4A C5A C6A 0.6(4) . . . . ?
C10A N3A C7A C6A -26.7(4) . . . . ?
C10A N3A C7A C8A 152.6(3) . . . . ?
C10A N3A C16A C17A -52.3(4) . . . . ?
C10A N3A C16A C21A 126.8(3) . . . . ?
C10A C15A C14A C13A 0.3(5) . . . . ?
C10A C11A C12A C13A 0.5(6) . . . . ?
C2A C1A C22A F2A -93.9(4) . . . . ?
C2A C1A C22A F1A 148.2(3) . . . . ?
C2A C1A C22A F3A 28.4(5) . . . . ?
C10B N3B C7B C8B -148.7(3) . . . . ?
C10B N3B C7B C6B 31.4(4) . . . . ?
C10B N3B C16B C17B 45.5(4) . . . . ?
C10B N3B C16B C21B -134.2(3) . . . . ?
C10B C11B C12B C13B 1.0(5) . . . . ?
C10B C15B C14B C13B 0.5(5) . . . . ?
C17A C16A C21A C20A -0.4(5) . . . . ?
C21A C16A C17A C18A -0.2(5) . . . . ?
C21A C20A C19A C18A 0.1(5) . . . . ?
C16B N3B C7B C8B 14.2(4) . . . . ?
C16B N3B C7B C6B -165.7(3) . . . . ?
C16B N3B C10B C11B -119.8(3) . . . . ?
C16B N3B C10B C15B 57.7(4) . . . . ?
C16B C17B C18B C19B 0.6(5) . . . . ?
C16B C21B C20B C19B -1.6(6) . . . . ?
C11B C10B C15B C14B 1.5(5) . . . . ?
C11B C12B C13B C14B 0.9(6) . . . . ?
C17B C16B C21B C20B 3.0(5) . . . . ?
C17B C18B C19B C20B 0.8(5) . . . . ?
C15A C10A C11A C12A -1.6(5) . . . . ?
C15A C14A C13A C12A -1.4(6) . . . . ?
C20A C19A C18A C17A -0.7(5) . . . . ?
C15B C10B C11B C12B -2.2(5) . . . . ?
C15B C14B C13B C12B -1.7(6) . . . . ?
C18B C19B C20B C21B -0.3(6) . . . . ?
C11A C10A C15A C14A 1.2(5) . . . . ?
C14A C13A C12A C11A 1.0(6) . . . . ?
C21B C16B C17B C18B -2.5(5) . . . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 2192954'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H45 Ag3 F9 N9, C H2 Cl2'
_chemical_formula_sum            'C67 H47 Ag3 Cl2 F9 N9'
_chemical_formula_weight         1543.64
_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                   10.3233(13)
_cell_length_b                   18.234(2)
_cell_length_c                   18.299(2)
_cell_angle_alpha                76.795(3)
_cell_angle_beta                 83.404(3)
_cell_angle_gamma                75.108(3)
_cell_volume                     3235.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30612
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.465
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7817
_reflns_number_total             12659
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      0.916
_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)+(0.0495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C10(H10), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C50(H50), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
;
_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 0.58001(4) 0.55351(2) 0.67029(2) 0.03400(11) Uani 1 1 d . . . . .
Ag2 Ag 0.66098(4) 0.45388(2) 0.52837(2) 0.03588(11) Uani 1 1 d . . . . .
Ag3 Ag 0.45739(4) 0.38822(2) 0.68553(2) 0.03486(11) Uani 1 1 d . . . . .
F1 F 0.6167(3) 0.75775(18) 0.60430(17) 0.0591(9) Uani 1 1 d . . . . .
F2 F 0.7478(3) 0.67569(18) 0.68110(16) 0.0501(8) Uani 1 1 d . . . . .
F3 F 0.8275(4) 0.7512(2) 0.5907(2) 0.0817(13) Uani 1 1 d . . . . .
F4 F 0.7018(3) 0.3686(2) 0.38336(17) 0.0593(9) Uani 1 1 d . . . . .
F5 F 0.8575(3) 0.2976(2) 0.45262(17) 0.0561(9) Uani 1 1 d . . . . .
F6 F 0.7453(4) 0.2450(2) 0.39635(19) 0.0702(11) Uani 1 1 d . . . . .
F7 F 0.2939(4) 0.32667(18) 0.83444(17) 0.0591(9) Uani 1 1 d . . . . .
F8 F 0.2650(3) 0.35884(17) 0.94235(17) 0.0505(8) Uani 1 1 d . . . . .
F9 F 0.4576(3) 0.29909(16) 0.90406(16) 0.0452(8) Uani 1 1 d . . . . .
N1 N 0.6989(4) 0.5920(2) 0.5779(2) 0.0343(10) Uani 1 1 d . . . . .
N2 N 0.7328(4) 0.5516(2) 0.5212(2) 0.0326(10) Uani 1 1 d . . . . .
N3 N 0.6019(4) 0.3512(2) 0.5398(2) 0.0351(10) Uani 1 1 d . . . . .
N4 N 0.5141(4) 0.3287(2) 0.5972(2) 0.0326(10) Uani 1 1 d . . . . .
N5 N 0.4305(4) 0.4447(2) 0.7763(2) 0.0311(10) Uani 1 1 d . . . . .
N6 N 0.4651(4) 0.5139(2) 0.7646(2) 0.0328(10) Uani 1 1 d . . . . .
N7 N 1.0286(4) 0.4826(2) 0.1996(2) 0.0336(10) Uani 1 1 d . . . . .
N8 N 0.1489(5) 0.0964(2) 0.7896(2) 0.0466(12) Uani 1 1 d . . . . .
N9 N 0.5224(4) 0.8309(2) 0.8567(2) 0.0330(10) Uani 1 1 d . . . . .
C1 C 0.7573(5) 0.6513(3) 0.5594(3) 0.0324(12) Uani 1 1 d . . . . .
C2 C 0.8302(5) 0.6510(3) 0.4906(3) 0.0320(12) Uani 1 1 d . . . . .
H2 H 0.8816 0.6865 0.4649 0.038 Uiso 1 1 calc R . . . .
C3 C 0.8109(5) 0.5871(3) 0.4680(3) 0.0304(11) Uani 1 1 d . . . . .
C4 C 0.7371(5) 0.7083(3) 0.6086(3) 0.0396(13) Uani 1 1 d . . . . .
C5 C 0.6335(5) 0.2954(3) 0.4977(3) 0.0409(13) Uani 1 1 d . . . . .
C6 C 0.5684(5) 0.2376(3) 0.5275(3) 0.0385(13) Uani 1 1 d . . . . .
H6 H 0.5731 0.1923 0.5090 0.046 Uiso 1 1 calc R . . . .
C7 C 0.4945(5) 0.2596(3) 0.5902(3) 0.0335(12) Uani 1 1 d . . . . .
C8 C 0.7328(6) 0.3021(4) 0.4329(3) 0.0494(15) Uani 1 1 d . . . . .
C9 C 0.3830(5) 0.4299(3) 0.8472(3) 0.0272(11) Uani 1 1 d . . . . .
C10 C 0.3829(4) 0.4884(3) 0.8827(3) 0.0275(11) Uani 1 1 d . . . . .
H10 H 0.3531 0.4920 0.9331 0.033 Uiso 1 1 calc R . . . .
C11 C 0.4357(4) 0.5409(3) 0.8288(2) 0.0246(10) Uani 1 1 d . . . . .
C12 C 0.3480(5) 0.3545(3) 0.8811(3) 0.0340(12) Uani 1 1 d . . . . .
C13 C 0.8647(5) 0.5587(3) 0.3988(3) 0.0322(12) Uani 1 1 d . . . . .
C14 C 0.8745(5) 0.6116(3) 0.3312(2) 0.0307(11) Uani 1 1 d . . . . .
H14 H 0.8448 0.6657 0.3297 0.037 Uiso 1 1 calc R . . . .
C15 C 0.9270(5) 0.5855(3) 0.2667(3) 0.0331(12) Uani 1 1 d . . . . .
H15 H 0.9319 0.6222 0.2210 0.040 Uiso 1 1 calc R . . . .
C16 C 0.9733(5) 0.5067(3) 0.2665(3) 0.0302(11) Uani 1 1 d . . . . .
C17 C 0.9618(5) 0.4542(3) 0.3335(3) 0.0326(12) Uani 1 1 d . . . . .
H17 H 0.9905 0.4001 0.3347 0.039 Uiso 1 1 calc R . . . .
C18 C 0.9083(5) 0.4802(3) 0.3994(3) 0.0337(12) Uani 1 1 d . . . . .
H18 H 0.9018 0.4436 0.4450 0.040 Uiso 1 1 calc R . . . .
C19 C 1.0969(5) 0.5306(3) 0.1443(3) 0.0307(12) Uani 1 1 d . . . . .
C20 C 1.1940(5) 0.5598(3) 0.1645(3) 0.0471(15) Uani 1 1 d . . . . .
H20 H 1.2169 0.5486 0.2153 0.056 Uiso 1 1 calc R . . . .
C21 C 1.2581(6) 0.6062(4) 0.1090(4) 0.0648(19) Uani 1 1 d . . . . .
H21 H 1.3251 0.6271 0.1225 0.078 Uiso 1 1 calc R . . . .
C22 C 1.2273(7) 0.6224(4) 0.0355(4) 0.072(2) Uani 1 1 d . . . . .
H22 H 1.2730 0.6539 -0.0016 0.087 Uiso 1 1 calc R . . . .
C23 C 1.1312(6) 0.5933(3) 0.0155(3) 0.0545(17) Uani 1 1 d . . . . .
H23 H 1.1105 0.6040 -0.0357 0.065 Uiso 1 1 calc R . . . .
C24 C 1.0626(5) 0.5477(3) 0.0699(3) 0.0379(13) Uani 1 1 d . . . . .
H24 H 0.9934 0.5285 0.0563 0.045 Uiso 1 1 calc R . . . .
C25 C 1.0246(5) 0.4098(3) 0.1857(3) 0.0322(12) Uani 1 1 d . . . . .
C26 C 1.1335(5) 0.3686(3) 0.1479(3) 0.0365(12) Uani 1 1 d . . . . .
H26 H 1.2112 0.3886 0.1331 0.044 Uiso 1 1 calc R . . . .
C27 C 1.1294(5) 0.2985(3) 0.1316(3) 0.0386(13) Uani 1 1 d . . . . .
H27 H 1.2026 0.2715 0.1040 0.046 Uiso 1 1 calc R . . . .
C28 C 1.0186(6) 0.2682(3) 0.1555(3) 0.0435(14) Uani 1 1 d . . . . .
H28 H 1.0165 0.2198 0.1452 0.052 Uiso 1 1 calc R . . . .
C29 C 0.9115(5) 0.3076(3) 0.1941(3) 0.0444(14) Uani 1 1 d . . . . .
H29 H 0.8365 0.2857 0.2115 0.053 Uiso 1 1 calc R . . . .
C30 C 0.9121(5) 0.3797(3) 0.2080(3) 0.0387(13) Uani 1 1 d . . . . .
H30 H 0.8360 0.4080 0.2326 0.046 Uiso 1 1 calc R . . . .
C31 C 0.4048(5) 0.2182(3) 0.6424(3) 0.0340(12) Uani 1 1 d . . . . .
C32 C 0.3255(5) 0.1796(3) 0.6161(3) 0.0375(13) Uani 1 1 d . . . . .
H32 H 0.3307 0.1800 0.5638 0.045 Uiso 1 1 calc R . . . .
C33 C 0.2403(5) 0.1411(3) 0.6628(3) 0.0424(14) Uani 1 1 d . . . . .
H33 H 0.1855 0.1169 0.6426 0.051 Uiso 1 1 calc R . . . .
C34 C 0.2334(5) 0.1373(3) 0.7409(3) 0.0369(13) Uani 1 1 d . . . . .
C35 C 0.3130(5) 0.1752(3) 0.7678(3) 0.0378(13) Uani 1 1 d . . . . .
H35 H 0.3094 0.1739 0.8201 0.045 Uiso 1 1 calc R . . . .
C36 C 0.3969(5) 0.2147(3) 0.7195(3) 0.0356(12) Uani 1 1 d . . . . .
H36 H 0.4504 0.2400 0.7394 0.043 Uiso 1 1 calc R . . . .
C37 C 0.1082(5) 0.0339(3) 0.7718(3) 0.0384(13) Uani 1 1 d . . . . .
C38 C 0.1969(6) -0.0187(3) 0.7350(3) 0.0457(14) Uani 1 1 d . . . . .
H38 H 0.2860 -0.0132 0.7210 0.055 Uiso 1 1 calc R . . . .
C39 C 0.1557(6) -0.0795(3) 0.7187(3) 0.0492(15) Uani 1 1 d . . . . .
H39 H 0.2168 -0.1157 0.6936 0.059 Uiso 1 1 calc R . . . .
C40 C 0.0257(6) -0.0879(3) 0.7388(3) 0.0507(15) Uani 1 1 d . . . . .
H40 H -0.0024 -0.1294 0.7274 0.061 Uiso 1 1 calc R . . . .
C41 C -0.0620(6) -0.0356(3) 0.7754(3) 0.0502(15) Uani 1 1 d . . . . .
H41 H -0.1509 -0.0413 0.7895 0.060 Uiso 1 1 calc R . . . .
C42 C -0.0219(6) 0.0253(3) 0.7919(3) 0.0452(14) Uani 1 1 d . . . . .
H42 H -0.0833 0.0613 0.8171 0.054 Uiso 1 1 calc R . . . .
C43 C 0.1098(5) 0.1125(3) 0.8639(3) 0.0424(14) Uani 1 1 d . . . . .
C44 C 0.1354(5) 0.0522(3) 0.9260(3) 0.0478(15) Uani 1 1 d . . . . .
H44 H 0.1787 0.0014 0.9190 0.057 Uiso 1 1 calc R . . . .
C45 C 0.0996(6) 0.0647(4) 0.9969(3) 0.0617(18) Uani 1 1 d . . . . .
H45 H 0.1147 0.0226 1.0390 0.074 Uiso 1 1 calc R . . . .
C46 C 0.0422(7) 0.1377(5) 1.0069(4) 0.074(2) Uani 1 1 d . . . . .
H46 H 0.0190 0.1463 1.0565 0.088 Uiso 1 1 calc R . . . .
C47 C 0.0169(6) 0.1993(4) 0.9474(5) 0.072(2) Uani 1 1 d . . . . .
H47 H -0.0236 0.2499 0.9557 0.086 Uiso 1 1 calc R . . . .
C48 C 0.0513(6) 0.1870(3) 0.8733(4) 0.0604(18) Uani 1 1 d . . . . .
H48 H 0.0345 0.2290 0.8312 0.072 Uiso 1 1 calc R . . . .
C49 C 0.4614(4) 0.6158(3) 0.8344(3) 0.0270(11) Uani 1 1 d . . . . .
C50 C 0.5000(5) 0.6256(3) 0.9009(3) 0.0311(12) Uani 1 1 d . . . . .
H50 H 0.5127 0.5832 0.9428 0.037 Uiso 1 1 calc R . . . .
C51 C 0.5205(4) 0.6958(3) 0.9077(3) 0.0298(11) Uani 1 1 d . . . . .
H51 H 0.5476 0.7007 0.9539 0.036 Uiso 1 1 calc R . . . .
C52 C 0.5021(5) 0.7590(3) 0.8479(3) 0.0301(11) Uani 1 1 d . . . . .
C53 C 0.4635(4) 0.7500(3) 0.7810(3) 0.0305(11) Uani 1 1 d . . . . .
H53 H 0.4507 0.7927 0.7393 0.037 Uiso 1 1 calc R . . . .
C54 C 0.4435(5) 0.6798(3) 0.7740(3) 0.0307(11) Uani 1 1 d . . . . .
H54 H 0.4171 0.6749 0.7276 0.037 Uiso 1 1 calc R . . . .
C55 C 0.4845(5) 0.8525(3) 0.9282(3) 0.0346(12) Uani 1 1 d . . . . .
C56 C 0.3606(5) 0.8474(3) 0.9638(3) 0.0398(13) Uani 1 1 d . . . . .
H56 H 0.2998 0.8294 0.9412 0.048 Uiso 1 1 calc R . . . .
C57 C 0.3258(6) 0.8686(3) 1.0325(3) 0.0452(14) Uani 1 1 d . . . . .
H57 H 0.2408 0.8652 1.0572 0.054 Uiso 1 1 calc R . . . .
C58 C 0.4147(6) 0.8946(3) 1.0652(3) 0.0492(15) Uani 1 1 d . . . . .
H58 H 0.3906 0.9088 1.1127 0.059 Uiso 1 1 calc R . . . .
C59 C 0.5373(6) 0.9000(3) 1.0300(3) 0.0436(14) Uani 1 1 d . . . . .
H59 H 0.5972 0.9185 1.0529 0.052 Uiso 1 1 calc R . . . .
C60 C 0.5745(5) 0.8788(3) 0.9612(3) 0.0384(13) Uani 1 1 d . . . . .
H60 H 0.6599 0.8821 0.9369 0.046 Uiso 1 1 calc R . . . .
C61 C 0.5723(5) 0.8816(3) 0.7953(3) 0.0321(12) Uani 1 1 d . . . . .
C62 C 0.5271(5) 0.9624(3) 0.7894(3) 0.0385(13) Uani 1 1 d . . . . .
H62 H 0.4649 0.9829 0.8264 0.046 Uiso 1 1 calc R . . . .
C63 C 0.5743(5) 1.0112(3) 0.7294(3) 0.0421(14) Uani 1 1 d . . . . .
H63 H 0.5456 1.0656 0.7261 0.050 Uiso 1 1 calc R . . . .
C64 C 0.6626(5) 0.9832(3) 0.6736(3) 0.0454(14) Uani 1 1 d . . . . .
H64 H 0.6908 1.0179 0.6313 0.055 Uiso 1 1 calc R . . . .
C65 C 0.7086(5) 0.9044(3) 0.6804(3) 0.0414(13) Uani 1 1 d . . . . .
H65 H 0.7713 0.8846 0.6433 0.050 Uiso 1 1 calc R . . . .
C66 C 0.6649(5) 0.8539(3) 0.7404(3) 0.0343(12) Uani 1 1 d . . . . .
H66 H 0.6981 0.7996 0.7443 0.041 Uiso 1 1 calc R . . . .
Cl1S Cl 1.27995(18) 0.76898(13) 0.22208(10) 0.0875(6) Uani 1 1 d . . . . .
Cl2S Cl 1.1308(2) 0.68300(17) 0.33556(13) 0.1243(10) Uani 1 1 d . . . . .
C1S C 1.1896(7) 0.7687(5) 0.3089(4) 0.096(3) Uani 1 1 d . . . . .
H1SA H 1.1128 0.8146 0.3051 0.115 Uiso 1 1 calc R . . . .
H1SB H 1.2481 0.7709 0.3473 0.115 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 2.069(4) . ?
Ag1 N6 2.076(4) . ?
Ag2 N2 2.072(4) . ?
Ag2 N3 2.073(4) . ?
Ag3 N4 2.096(4) . ?
Ag3 N5 2.104(4) . ?
F1 C4 1.333(6) . ?
F2 C4 1.329(6) . ?
F3 C4 1.333(6) . ?
F4 C8 1.326(7) . ?
F5 C8 1.355(6) . ?
F6 C8 1.333(6) . ?
F7 C12 1.324(5) . ?
F8 C12 1.334(5) . ?
F9 C12 1.343(5) . ?
N1 N2 1.371(5) . ?
N1 C1 1.329(6) . ?
N2 C3 1.348(6) . ?
N3 N4 1.367(5) . ?
N3 C5 1.364(6) . ?
N4 C7 1.363(6) . ?
N5 N6 1.362(5) . ?
N5 C9 1.327(6) . ?
N6 C11 1.349(5) . ?
N7 C16 1.405(5) . ?
N7 C19 1.426(6) . ?
N7 C25 1.420(6) . ?
N8 C34 1.401(6) . ?
N8 C37 1.426(6) . ?
N8 C43 1.446(7) . ?
N9 C52 1.427(6) . ?
N9 C55 1.434(6) . ?
N9 C61 1.421(6) . ?
C1 C2 1.391(6) . ?
C1 C4 1.486(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(6) . ?
C3 C13 1.472(6) . ?
C5 C6 1.370(7) . ?
C5 C8 1.481(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(7) . ?
C7 C31 1.471(7) . ?
C9 C10 1.368(6) . ?
C9 C12 1.491(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(6) . ?
C11 C49 1.484(6) . ?
C13 C14 1.396(6) . ?
C13 C18 1.383(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(6) . ?
C16 C17 1.388(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(7) . ?
C19 C24 1.393(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.357(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(6) . ?
C25 C30 1.390(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(7) . ?
C31 C36 1.393(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(7) . ?
C34 C35 1.391(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(7) . ?
C37 C42 1.390(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(7) . ?
C43 C48 1.379(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.362(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.356(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.369(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.413(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(6) . ?
C49 C54 1.401(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(6) . ?
C52 C53 1.387(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(7) . ?
C55 C60 1.395(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.369(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.409(7) . ?
C61 C66 1.394(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.374(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.374(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.376(7) . ?
C66 H66 0.9500 . ?
Cl1S C1S 1.748(7) . ?
Cl2S C1S 1.766(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N6 178.51(16) . . ?
N3 Ag2 N2 175.68(16) . . ?
N4 Ag3 N5 171.65(15) . . ?
N2 N1 Ag1 119.6(3) . . ?
C1 N1 Ag1 133.3(3) . . ?
C1 N1 N2 107.1(4) . . ?
N1 N2 Ag2 119.3(3) . . ?
C3 N2 Ag2 131.8(3) . . ?
C3 N2 N1 108.8(4) . . ?
N4 N3 Ag2 121.4(3) . . ?
C5 N3 Ag2 131.9(3) . . ?
C5 N3 N4 106.7(4) . . ?
N3 N4 Ag3 120.7(3) . . ?
C7 N4 Ag3 130.4(3) . . ?
C7 N4 N3 108.1(4) . . ?
N6 N5 Ag3 118.2(3) . . ?
C9 N5 Ag3 135.0(3) . . ?
C9 N5 N6 106.8(4) . . ?
N5 N6 Ag1 122.6(3) . . ?
C11 N6 Ag1 127.8(3) . . ?
C11 N6 N5 108.4(4) . . ?
C16 N7 C19 119.8(4) . . ?
C16 N7 C25 122.4(4) . . ?
C25 N7 C19 117.8(4) . . ?
C34 N8 C37 122.5(4) . . ?
C34 N8 C43 119.8(4) . . ?
C37 N8 C43 117.4(4) . . ?
C52 N9 C55 118.1(4) . . ?
C61 N9 C52 121.0(4) . . ?
C61 N9 C55 120.9(4) . . ?
N1 C1 C2 110.8(4) . . ?
N1 C1 C4 120.7(4) . . ?
C2 C1 C4 128.5(5) . . ?
C1 C2 H2 127.8 . . ?
C3 C2 C1 104.4(4) . . ?
C3 C2 H2 127.8 . . ?
N2 C3 C2 108.9(4) . . ?
N2 C3 C13 122.9(4) . . ?
C2 C3 C13 128.2(5) . . ?
F1 C4 F3 106.6(4) . . ?
F1 C4 C1 113.3(4) . . ?
F2 C4 F1 105.4(4) . . ?
F2 C4 F3 106.3(4) . . ?
F2 C4 C1 113.5(4) . . ?
F3 C4 C1 111.3(4) . . ?
N3 C5 C6 110.7(5) . . ?
N3 C5 C8 119.2(5) . . ?
C6 C5 C8 130.0(5) . . ?
C5 C6 H6 127.5 . . ?
C5 C6 C7 105.0(4) . . ?
C7 C6 H6 127.5 . . ?
N4 C7 C6 109.5(4) . . ?
N4 C7 C31 123.0(4) . . ?
C6 C7 C31 127.5(5) . . ?
F4 C8 F5 104.9(5) . . ?
F4 C8 F6 107.5(5) . . ?
F4 C8 C5 113.7(5) . . ?
F5 C8 C5 113.4(5) . . ?
F6 C8 F5 106.2(5) . . ?
F6 C8 C5 110.6(5) . . ?
N5 C9 C10 111.4(4) . . ?
N5 C9 C12 120.9(4) . . ?
C10 C9 C12 127.5(4) . . ?
C9 C10 H10 127.8 . . ?
C9 C10 C11 104.5(4) . . ?
C11 C10 H10 127.8 . . ?
N6 C11 C10 108.9(4) . . ?
N6 C11 C49 121.6(4) . . ?
C10 C11 C49 129.4(4) . . ?
F7 C12 F8 108.2(4) . . ?
F7 C12 F9 105.3(4) . . ?
F7 C12 C9 114.1(4) . . ?
F8 C12 F9 105.5(4) . . ?
F8 C12 C9 111.9(4) . . ?
F9 C12 C9 111.1(4) . . ?
C14 C13 C3 119.8(4) . . ?
C18 C13 C3 121.4(4) . . ?
C18 C13 C14 118.8(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 N7 120.0(4) . . ?
C17 C16 N7 122.0(4) . . ?
C17 C16 C15 118.0(4) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.7(5) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 N7 120.3(5) . . ?
C20 C19 C24 120.6(5) . . ?
C24 C19 N7 119.0(5) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(6) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(6) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(6) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.1(5) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 N7 119.5(4) . . ?
C26 C25 C30 119.5(5) . . ?
C30 C25 N7 121.0(4) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 119.7(5) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C7 120.7(5) . . ?
C36 C31 C7 122.0(4) . . ?
C36 C31 C32 117.2(5) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
N8 C34 C33 120.8(4) . . ?
C35 C34 N8 121.4(5) . . ?
C35 C34 C33 117.9(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.3(5) . . ?
C35 C36 H36 119.4 . . ?
C38 C37 N8 120.8(5) . . ?
C38 C37 C42 119.6(5) . . ?
C42 C37 N8 119.7(5) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(6) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.5(5) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.5(5) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.1(5) . . ?
C41 C42 H42 119.9 . . ?
C44 C43 N8 119.0(5) . . ?
C48 C43 N8 120.9(6) . . ?
C48 C43 C44 120.1(6) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(6) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(7) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(7) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(6) . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C47 118.3(6) . . ?
C43 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C50 C49 C11 120.8(4) . . ?
C50 C49 C54 117.5(4) . . ?
C54 C49 C11 121.7(4) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.5(4) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(4) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 N9 119.7(4) . . ?
C51 C52 C53 118.4(4) . . ?
C53 C52 N9 121.9(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(5) . . ?
C54 C53 H53 119.6 . . ?
C49 C54 H54 119.5 . . ?
C53 C54 C49 121.0(4) . . ?
C53 C54 H54 119.5 . . ?
C56 C55 N9 120.5(4) . . ?
C56 C55 C60 120.4(5) . . ?
C60 C55 N9 119.0(5) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.7(5) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 119.9(5) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.6(5) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.4(5) . . ?
C60 C59 H59 119.8 . . ?
C55 C60 H60 120.6 . . ?
C59 C60 C55 118.9(5) . . ?
C59 C60 H60 120.6 . . ?
C62 C61 N9 119.3(4) . . ?
C66 C61 N9 122.0(4) . . ?
C66 C61 C62 118.8(5) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 119.0(5) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 119.1 . . ?
C62 C63 C64 121.9(5) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 H64 120.6 . . ?
C65 C64 C63 118.8(5) . . ?
C65 C64 H64 120.6 . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.8(5) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.6(5) . . ?
C65 C66 H66 119.7 . . ?
Cl1S C1S Cl2S 108.8(5) . . ?
Cl1S C1S H1SA 109.9 . . ?
Cl1S C1S H1SB 109.9 . . ?
Cl2S C1S H1SA 109.9 . . ?
Cl2S C1S H1SB 109.9 . . ?
H1SA C1S H1SB 108.3 . . ?

_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 -0.128 0.000 0.500 328.5 142.6 ?
2 0.200 0.801 0.866 8.3 0.0 ?
3 0.800 0.199 0.134 8.3 0.0 ?

_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_a
_database_code_depnum_ccdc_archive 'CCDC 2192953'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2022-07-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 F3 N3'
_chemical_formula_sum            'C18 H14 F3 N3'
_chemical_formula_weight         329.32
_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      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                   12.7238(5)
_cell_length_b                   12.8680(5)
_cell_length_c                   18.9788(8)
_cell_angle_alpha                89.672(2)
_cell_angle_beta                 82.532(2)
_cell_angle_gamma                89.798(2)
_cell_volume                     3081.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0990 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8682.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30934
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.823
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9029
_reflns_number_total             12075
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         12075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0957
_refine_ls_restrained_S_all      1.112
_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)+(0.0510P)²+17.6747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2407
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C40(H40A,H40B), C55(H55A,H55B), C70(H70A,H70B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
 C5(H5), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39),
 C8(H8), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54),
 C11(H11), C59(H59), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68), C69(H69)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C41(H41A,H41B,H41C), C56(H56A,H56B,H56C), C71(H71A,H71B,
 H71C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.7159(4) 0.5062(6) 0.1013(2) 0.124(3) Uani 1 1 d . . . . .
F2 F 0.8505(4) 0.4506(3) 0.0374(3) 0.0797(16) Uani 1 1 d . . . . .
F3 F 0.7787(5) 0.5893(3) 0.0134(3) 0.0863(18) Uani 1 1 d . . . . .
N1 N 0.9198(3) 0.6575(3) 0.2031(2) 0.0171(8) Uani 1 1 d . . . . .
H1 H 0.904(4) 0.682(4) 0.248(3) 0.013(12) Uiso 1 1 d . . . . .
N2 N 0.8420(3) 0.6001(3) 0.1796(2) 0.0185(8) Uani 1 1 d . . . . .
N9 N 1.3444(3) 0.9245(3) 0.2055(2) 0.0197(8) Uani 1 1 d . . . . .
C1 C 0.9966(3) 0.6847(3) 0.1502(2) 0.0165(9) Uani 1 1 d . . . . .
C2 C 0.9678(4) 0.6426(4) 0.0891(2) 0.0219(10) Uani 1 1 d . . . . .
H2 H 1.004783 0.647561 0.042391 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8728(4) 0.5912(4) 0.1102(2) 0.0202(10) Uani 1 1 d . . . . .
C13 C 1.0873(3) 0.7480(3) 0.1637(2) 0.0167(9) Uani 1 1 d . . . . .
C14 C 1.1126(3) 0.7625(3) 0.2321(2) 0.0163(9) Uani 1 1 d . . . . .
H14 H 1.071037 0.731057 0.271649 0.020 Uiso 1 1 calc R U . . .
C15 C 1.1994(3) 0.8236(3) 0.2420(2) 0.0154(9) Uani 1 1 d . . . . .
C16 C 1.2470(3) 0.8548(3) 0.3039(3) 0.0188(9) Uani 1 1 d . . . . .
C17 C 1.2224(4) 0.8350(4) 0.3770(3) 0.0213(10) Uani 1 1 d . . . . .
H17 H 1.164772 0.791241 0.394519 0.026 Uiso 1 1 calc R U . . .
C18 C 1.2839(4) 0.8808(4) 0.4227(3) 0.0234(10) Uani 1 1 d . . . . .
H18 H 1.268059 0.868450 0.472385 0.028 Uiso 1 1 calc R U . . .
C19 C 1.3695(4) 0.9452(4) 0.3974(3) 0.0246(10) Uani 1 1 d . . . . .
H19 H 1.410028 0.976054 0.430344 0.029 Uiso 1 1 calc R U . . .
C20 C 1.3961(4) 0.9649(4) 0.3257(3) 0.0229(10) Uani 1 1 d . . . . .
H20 H 1.454130 1.008514 0.308865 0.027 Uiso 1 1 calc R U . . .
C21 C 1.3345(3) 0.9183(3) 0.2788(2) 0.0182(9) Uani 1 1 d . . . . .
C22 C 1.2619(3) 0.8689(3) 0.1829(2) 0.0178(9) Uani 1 1 d . . . . .
C23 C 1.2384(4) 0.8544(4) 0.1142(3) 0.0207(10) Uani 1 1 d . . . . .
H23 H 1.280538 0.885223 0.074568 0.025 Uiso 1 1 calc R U . . .
C24 C 1.1519(4) 0.7940(3) 0.1053(2) 0.0191(9) Uani 1 1 d . . . . .
H24 H 1.135006 0.782809 0.058597 0.023 Uiso 1 1 calc R U . . .
C25 C 1.4146(4) 0.9953(4) 0.1606(3) 0.0214(10) Uani 1 1 d . . . . .
H25A H 1.431611 0.964994 0.112604 0.026 Uiso 1 1 calc R U . . .
H25B H 1.481697 1.003560 0.181076 0.026 Uiso 1 1 calc R U . . .
C26 C 1.3631(4) 1.1011(4) 0.1545(3) 0.0282(11) Uani 1 1 d . . . . .
H26A H 1.408752 1.144585 0.120869 0.042 Uiso 1 1 calc R U . . .
H26B H 1.353111 1.134423 0.201211 0.042 Uiso 1 1 calc R U . . .
H26C H 1.294104 1.092538 0.137529 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8050(4) 0.5325(4) 0.0663(3) 0.0265(11) Uani 1 1 d . . . . .
F4 F 0.5353(4) 0.7752(3) 0.4025(2) 0.0847(18) Uani 1 1 d . . . . .
F5 F 0.4565(3) 0.6550(3) 0.4659(2) 0.0609(12) Uani 1 1 d . . . . .
F6 F 0.5975(3) 0.7200(4) 0.4918(2) 0.0661(13) Uani 1 1 d . . . . .
N3 N 0.6975(3) 0.5457(3) 0.3011(2) 0.0181(8) Uani 1 1 d . . . . .
H3 H 0.731(4) 0.550(4) 0.255(3) 0.023(14) Uiso 1 1 d . . . . .
N4 N 0.6383(3) 0.6288(3) 0.3246(2) 0.0175(8) Uani 1 1 d . . . . .
N10 N 0.9588(3) 0.1176(3) 0.2987(2) 0.0200(8) Uani 1 1 d . . . . .
C4 C 0.7111(3) 0.4765(4) 0.3533(2) 0.0182(9) Uani 1 1 d . . . . .
C5 C 0.6560(4) 0.5172(4) 0.4148(2) 0.0210(10) Uani 1 1 d . . . . .
H5 H 0.648779 0.487944 0.461273 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6133(3) 0.6109(4) 0.3934(2) 0.0183(9) Uani 1 1 d . . . . .
C28 C 0.7746(3) 0.3824(3) 0.3405(2) 0.0173(9) Uani 1 1 d . . . . .
C29 C 0.8050(3) 0.3453(3) 0.2718(2) 0.0159(9) Uani 1 1 d . . . . .
H29 H 0.782848 0.380279 0.232065 0.019 Uiso 1 1 calc R U . . .
C30 C 0.8681(3) 0.2568(3) 0.2621(2) 0.0173(9) Uani 1 1 d . . . . .
C31 C 0.9126(3) 0.1989(3) 0.2001(3) 0.0196(10) Uani 1 1 d . . . . .
C32 C 0.9109(4) 0.2118(4) 0.1274(3) 0.0206(10) Uani 1 1 d . . . . .
H32 H 0.872906 0.267804 0.109763 0.025 Uiso 1 1 calc R U . . .
C33 C 0.9655(4) 0.1413(4) 0.0812(3) 0.0231(10) Uani 1 1 d . . . . .
H33 H 0.964684 0.148827 0.031465 0.028 Uiso 1 1 calc R U . . .
C34 C 1.0221(4) 0.0590(4) 0.1074(3) 0.0235(10) Uani 1 1 d . . . . .
H34 H 1.059898 0.012275 0.074655 0.028 Uiso 1 1 calc R U . . .
C35 C 1.0245(4) 0.0440(4) 0.1786(3) 0.0235(10) Uani 1 1 d . . . . .
H35 H 1.062365 -0.012505 0.195802 0.028 Uiso 1 1 calc R U . . .
C36 C 0.9690(3) 0.1149(4) 0.2252(3) 0.0199(10) Uani 1 1 d . . . . .
C37 C 0.8987(3) 0.2040(3) 0.3216(3) 0.0184(9) Uani 1 1 d . . . . .
C38 C 0.8685(4) 0.2390(4) 0.3903(2) 0.0197(10) Uani 1 1 d . . . . .
H38 H 0.890017 0.203480 0.430098 0.024 Uiso 1 1 calc R U . . .
C39 C 0.8064(4) 0.3273(4) 0.3990(2) 0.0203(10) Uani 1 1 d . . . . .
H39 H 0.784139 0.351813 0.445677 0.024 Uiso 1 1 calc R U . . .
C40 C 1.0220(4) 0.0564(4) 0.3427(3) 0.0244(10) Uani 1 1 d . . . . .
H40A H 1.033738 -0.013897 0.322116 0.029 Uiso 1 1 calc R U . . .
H40B H 0.982468 0.048565 0.390921 0.029 Uiso 1 1 calc R U . . .
C41 C 1.1278(4) 0.1064(4) 0.3481(3) 0.0300(12) Uani 1 1 d . . . . .
H41A H 1.169398 0.109332 0.300864 0.045 Uiso 1 1 calc R U . . .
H41B H 1.166220 0.065396 0.380166 0.045 Uiso 1 1 calc R U . . .
H41C H 1.116521 0.177042 0.366661 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5498(4) 0.6886(4) 0.4380(2) 0.0246(11) Uani 1 1 d . . . . .
F7 F 0.8202(4) 0.9317(5) 0.0900(2) 0.106(2) Uani 1 1 d . . . . .
F8 F 0.7970(3) 0.8286(3) 0.0059(2) 0.0632(12) Uani 1 1 d . . . . .
F9 F 0.7015(4) 0.9603(3) 0.0260(2) 0.0670(13) Uani 1 1 d . . . . .
N5 N 0.6058(3) 0.7500(3) 0.2021(2) 0.0168(8) Uani 1 1 d . . . . .
H5A H 0.606(4) 0.730(4) 0.246(3) 0.032(16) Uiso 1 1 d . . . . .
N6 N 0.6887(3) 0.8099(3) 0.1748(2) 0.0182(8) Uani 1 1 d . . . . .
N11 N 0.1710(3) 0.4871(3) 0.2133(2) 0.0180(8) Uani 1 1 d . . . . .
C7 C 0.5415(3) 0.7245(3) 0.1535(2) 0.0148(9) Uani 1 1 d . . . . .
C8 C 0.5830(4) 0.7729(4) 0.0910(2) 0.0219(10) Uani 1 1 d . . . . .
H8 H 0.555965 0.772003 0.046640 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6729(4) 0.8233(4) 0.1075(2) 0.0203(10) Uani 1 1 d . . . . .
C43 C 0.4468(3) 0.6589(3) 0.1698(2) 0.0151(9) Uani 1 1 d . . . . .
C44 C 0.3972(3) 0.6430(3) 0.2387(2) 0.0160(9) Uani 1 1 d . . . . .
H44 H 0.425072 0.672781 0.278016 0.019 Uiso 1 1 calc R U . . .
C45 C 0.3055(3) 0.5822(3) 0.2490(2) 0.0157(9) Uani 1 1 d . . . . .
C46 C 0.2349(3) 0.5506(3) 0.3116(2) 0.0172(9) Uani 1 1 d . . . . .
C47 C 0.2342(4) 0.5636(3) 0.3843(2) 0.0186(9) Uani 1 1 d . . . . .
H47 H 0.286866 0.604522 0.402068 0.022 Uiso 1 1 calc R U . . .
C48 C 0.1553(4) 0.5157(4) 0.4305(3) 0.0214(10) Uani 1 1 d . . . . .
H48 H 0.155085 0.522435 0.480328 0.026 Uiso 1 1 calc R U . . .
C49 C 0.0757(4) 0.4572(4) 0.4043(3) 0.0222(10) Uani 1 1 d . . . . .
H49 H 0.021520 0.426665 0.437013 0.027 Uiso 1 1 calc R U . . .
C50 C 0.0743(3) 0.4433(4) 0.3329(3) 0.0196(10) Uani 1 1 d . . . . .
H50 H 0.020775 0.403043 0.315656 0.024 Uiso 1 1 calc R U . . .
C51 C 0.1540(3) 0.4901(3) 0.2867(2) 0.0169(9) Uani 1 1 d . . . . .
C52 C 0.2640(3) 0.5404(3) 0.1899(2) 0.0164(9) Uani 1 1 d . . . . .
C53 C 0.3135(4) 0.5547(3) 0.1208(2) 0.0183(9) Uani 1 1 d . . . . .
H53 H 0.285720 0.525087 0.081430 0.022 Uiso 1 1 calc R U . . .
C54 C 0.4053(4) 0.6141(3) 0.1117(2) 0.0174(9) Uani 1 1 d . . . . .
H54 H 0.440963 0.624884 0.065077 0.021 Uiso 1 1 calc R U . . .
C55 C 0.1157(4) 0.4190(4) 0.1691(3) 0.0220(10) Uani 1 1 d . . . . .
H55A H 0.113422 0.452569 0.122254 0.026 Uiso 1 1 calc R U . . .
H55B H 0.041816 0.409438 0.191762 0.026 Uiso 1 1 calc R U . . .
C56 C 0.1685(4) 0.3138(4) 0.1582(3) 0.0285(11) Uani 1 1 d . . . . .
H56A H 0.132856 0.273367 0.124743 0.043 Uiso 1 1 calc R U . . .
H56B H 0.163692 0.276840 0.203800 0.043 Uiso 1 1 calc R U . . .
H56C H 0.243224 0.323024 0.139024 0.043 Uiso 1 1 calc R U . . .
C57 C 0.7497(4) 0.8845(4) 0.0578(3) 0.0296(12) Uani 1 1 d . . . . .
F10 F 0.9556(5) 0.6699(4) 0.4076(2) 0.102(2) Uani 1 1 d . . . . .
F11 F 0.8351(3) 0.7083(4) 0.4927(2) 0.0690(14) Uani 1 1 d . . . . .
F12 F 0.9721(3) 0.7995(4) 0.4714(2) 0.0630(12) Uani 1 1 d . . . . .
N7 N 0.7924(3) 0.8613(3) 0.2968(2) 0.0170(8) Uani 1 1 d . . . . .
H7 H 0.773(4) 0.847(4) 0.254(3) 0.024(14) Uiso 1 1 d . . . . .
N8 N 0.8487(3) 0.7852(3) 0.3236(2) 0.0188(8) Uani 1 1 d . . . . .
N12 N 0.5249(3) 1.2869(3) 0.2849(2) 0.0166(8) Uani 1 1 d . . . . .
C10 C 0.8481(3) 0.8120(4) 0.3916(2) 0.0180(9) Uani 1 1 d . . . . .
C11 C 0.7912(4) 0.9034(4) 0.4085(2) 0.0203(10) Uani 1 1 d . . . . .
H11 H 0.779410 0.937316 0.453209 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7559(3) 0.9333(3) 0.3456(2) 0.0139(8) Uani 1 1 d . . . . .
C58 C 0.6919(3) 1.0240(3) 0.3295(2) 0.0147(9) Uani 1 1 d . . . . .
C59 C 0.6905(3) 1.0600(3) 0.2605(2) 0.0151(9) Uani 1 1 d . . . . .
H59 H 0.729400 1.025079 0.221514 0.018 Uiso 1 1 calc R U . . .
C60 C 0.6309(3) 1.1484(3) 0.2496(2) 0.0152(9) Uani 1 1 d . . . . .
C61 C 0.6118(3) 1.2064(3) 0.1870(2) 0.0157(9) Uani 1 1 d . . . . .
C62 C 0.6432(4) 1.1949(4) 0.1144(2) 0.0206(10) Uani 1 1 d . . . . .
H62 H 0.689172 1.139791 0.097208 0.025 Uiso 1 1 calc R U . . .
C63 C 0.6065(4) 1.2649(4) 0.0680(3) 0.0223(10) Uani 1 1 d . . . . .
H63 H 0.627394 1.257587 0.018319 0.027 Uiso 1 1 calc R U . . .
C64 C 0.5388(4) 1.3467(4) 0.0929(3) 0.0232(10) Uani 1 1 d . . . . .
H64 H 0.514173 1.393388 0.059660 0.028 Uiso 1 1 calc R U . . .
C65 C 0.5071(4) 1.3612(4) 0.1646(3) 0.0206(10) Uani 1 1 d . . . . .
H65 H 0.461968 1.417219 0.181366 0.025 Uiso 1 1 calc R U . . .
C66 C 0.5442(3) 1.2898(3) 0.2115(2) 0.0169(9) Uani 1 1 d . . . . .
C67 C 0.5746(3) 1.2004(3) 0.3083(2) 0.0159(9) Uani 1 1 d . . . . .
C68 C 0.5758(3) 1.1636(4) 0.3779(2) 0.0181(9) Uani 1 1 d . . . . .
H68 H 0.537405 1.198122 0.417268 0.022 Uiso 1 1 calc R U . . .
C69 C 0.6343(4) 1.0758(4) 0.3870(2) 0.0189(9) Uani 1 1 d . . . . .
H69 H 0.635943 1.049407 0.433690 0.023 Uiso 1 1 calc R U . . .
C70 C 0.4480(3) 1.3503(3) 0.3297(2) 0.0185(9) Uani 1 1 d . . . . .
H70A H 0.442536 1.419351 0.307199 0.022 Uiso 1 1 calc R U . . .
H70B H 0.473310 1.360726 0.376303 0.022 Uiso 1 1 calc R U . . .
C71 C 0.3391(4) 1.3003(4) 0.3412(3) 0.0246(10) Uani 1 1 d . . . . .
H71A H 0.313917 1.289366 0.295129 0.037 Uiso 1 1 calc R U . . .
H71B H 0.289502 1.346018 0.370351 0.037 Uiso 1 1 calc R U . . .
H71C H 0.343491 1.233332 0.365465 0.037 Uiso 1 1 calc R U . . .
C72 C 0.9015(4) 0.7459(4) 0.4401(3) 0.0298(12) 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 C27 1.283(6) . ?
F2 C27 1.291(6) . ?
F3 C27 1.316(7) . ?
N1 H1 0.92(5) . ?
N1 N2 1.359(5) . ?
N1 C1 1.353(6) . ?
N2 C3 1.328(6) . ?
N9 C21 1.381(6) . ?
N9 C22 1.386(6) . ?
N9 C25 1.468(6) . ?
C1 C2 1.375(6) . ?
C1 C13 1.465(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(6) . ?
C3 C27 1.487(7) . ?
C13 C14 1.392(6) . ?
C13 C24 1.419(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(6) . ?
C15 C16 1.449(6) . ?
C15 C22 1.412(6) . ?
C16 C17 1.404(7) . ?
C16 C21 1.413(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(6) . ?
C22 C23 1.391(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(7) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.519(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F4 C42 1.325(6) . ?
F5 C42 1.309(6) . ?
F6 C42 1.319(6) . ?
N3 H3 0.93(5) . ?
N3 N4 1.350(5) . ?
N3 C4 1.356(6) . ?
N4 C6 1.322(6) . ?
N10 C36 1.385(6) . ?
N10 C37 1.387(6) . ?
N10 C40 1.458(6) . ?
C4 C5 1.386(6) . ?
C4 C28 1.457(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(6) . ?
C6 C42 1.482(7) . ?
C28 C29 1.397(6) . ?
C28 C39 1.415(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(6) . ?
C30 C31 1.447(7) . ?
C30 C37 1.411(6) . ?
C31 C32 1.392(7) . ?
C31 C36 1.409(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(7) . ?
C37 C38 1.388(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(7) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.511(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
F7 C57 1.303(6) . ?
F8 C57 1.304(6) . ?
F9 C57 1.333(7) . ?
N5 H5A 0.87(6) . ?
N5 N6 1.355(5) . ?
N5 C7 1.352(6) . ?
N6 C9 1.329(6) . ?
N11 C51 1.384(6) . ?
N11 C52 1.390(6) . ?
N11 C55 1.459(6) . ?
C7 C8 1.380(6) . ?
C7 C43 1.472(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(6) . ?
C9 C57 1.490(6) . ?
C43 C44 1.390(6) . ?
C43 C54 1.411(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(6) . ?
C45 C46 1.449(6) . ?
C45 C52 1.412(6) . ?
C46 C47 1.391(6) . ?
C46 C51 1.423(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.407(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(6) . ?
C52 C53 1.390(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(6) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.512(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
F10 C72 1.305(6) . ?
F11 C72 1.313(6) . ?
F12 C72 1.336(7) . ?
N7 H7 0.90(6) . ?
N7 N8 1.347(5) . ?
N7 C12 1.351(6) . ?
N8 C10 1.337(6) . ?
N12 C66 1.383(6) . ?
N12 C67 1.378(6) . ?
N12 C70 1.460(5) . ?
C10 C11 1.395(6) . ?
C10 C72 1.477(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(6) . ?
C12 C58 1.475(6) . ?
C58 C59 1.389(6) . ?
C58 C69 1.403(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.394(6) . ?
C60 C61 1.446(6) . ?
C60 C67 1.414(6) . ?
C61 C62 1.392(6) . ?
C61 C66 1.416(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.403(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.398(6) . ?
C67 C68 1.402(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.373(6) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.519(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 H1 115(3) . . ?
C1 N1 H1 131(3) . . ?
C1 N1 N2 112.5(4) . . ?
C3 N2 N1 104.0(4) . . ?
C21 N9 C22 108.1(4) . . ?
C21 N9 C25 125.9(4) . . ?
C22 N9 C25 124.8(4) . . ?
N1 C1 C2 106.1(4) . . ?
N1 C1 C13 121.6(4) . . ?
C2 C1 C13 132.4(4) . . ?
C1 C2 H2 127.3 . . ?
C1 C2 C3 105.3(4) . . ?
C3 C2 H2 127.3 . . ?
N2 C3 C2 112.1(4) . . ?
N2 C3 C27 118.9(4) . . ?
C2 C3 C27 128.9(4) . . ?
C14 C13 C1 121.7(4) . . ?
C14 C13 C24 119.3(4) . . ?
C24 C13 C1 119.0(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 133.9(4) . . ?
C14 C15 C22 120.1(4) . . ?
C22 C15 C16 106.0(4) . . ?
C17 C16 C15 133.5(4) . . ?
C17 C16 C21 120.0(4) . . ?
C21 C16 C15 106.5(4) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.3(4) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(5) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C21 117.7(4) . . ?
C21 C20 H20 121.2 . . ?
N9 C21 C16 109.6(4) . . ?
N9 C21 C20 129.2(4) . . ?
C20 C21 C16 121.2(4) . . ?
N9 C22 C15 109.8(4) . . ?
N9 C22 C23 128.8(4) . . ?
C23 C22 C15 121.3(4) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 C22 117.9(4) . . ?
C24 C23 H23 121.1 . . ?
C13 C24 H24 119.0 . . ?
C23 C24 C13 122.0(4) . . ?
C23 C24 H24 119.0 . . ?
N9 C25 H25A 109.4 . . ?
N9 C25 H25B 109.4 . . ?
N9 C25 C26 111.2(4) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C27 F2 108.7(6) . . ?
F1 C27 F3 104.2(6) . . ?
F1 C27 C3 112.6(4) . . ?
F2 C27 F3 105.7(5) . . ?
F2 C27 C3 113.3(4) . . ?
F3 C27 C3 111.7(4) . . ?
N4 N3 H3 116(3) . . ?
N4 N3 C4 113.2(4) . . ?
C4 N3 H3 130(3) . . ?
C6 N4 N3 104.1(4) . . ?
C36 N10 C37 108.4(4) . . ?
C36 N10 C40 125.0(4) . . ?
C37 N10 C40 124.9(4) . . ?
N3 C4 C5 105.6(4) . . ?
N3 C4 C28 122.7(4) . . ?
C5 C4 C28 131.7(4) . . ?
C4 C5 H5 127.6 . . ?
C4 C5 C6 104.8(4) . . ?
C6 C5 H5 127.6 . . ?
N4 C6 C5 112.3(4) . . ?
N4 C6 C42 119.6(4) . . ?
C5 C6 C42 128.1(4) . . ?
C29 C28 C4 121.6(4) . . ?
C29 C28 C39 119.1(4) . . ?
C39 C28 C4 119.3(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 133.6(4) . . ?
C29 C30 C37 119.9(4) . . ?
C37 C30 C31 106.6(4) . . ?
C32 C31 C30 133.9(4) . . ?
C32 C31 C36 119.7(4) . . ?
C36 C31 C30 106.4(4) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 121.9(5) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 121.3 . . ?
C34 C35 C36 117.5(4) . . ?
C36 C35 H35 121.3 . . ?
N10 C36 C31 109.4(4) . . ?
N10 C36 C35 129.0(4) . . ?
C35 C36 C31 121.6(4) . . ?
N10 C37 C30 109.2(4) . . ?
N10 C37 C38 129.3(4) . . ?
C38 C37 C30 121.6(4) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.8(4) . . ?
C39 C38 H38 121.1 . . ?
C28 C39 H39 118.9 . . ?
C38 C39 C28 122.1(4) . . ?
C38 C39 H39 118.9 . . ?
N10 C40 H40A 109.3 . . ?
N10 C40 H40B 109.3 . . ?
N10 C40 C41 111.8(4) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F4 C42 C6 112.2(4) . . ?
F5 C42 F4 107.7(5) . . ?
F5 C42 F6 105.9(4) . . ?
F5 C42 C6 113.9(4) . . ?
F6 C42 F4 104.0(5) . . ?
F6 C42 C6 112.5(4) . . ?
N6 N5 H5A 115(4) . . ?
C7 N5 H5A 131(4) . . ?
C7 N5 N6 113.0(4) . . ?
C9 N6 N5 103.3(4) . . ?
C51 N11 C52 108.7(4) . . ?
C51 N11 C55 125.1(4) . . ?
C52 N11 C55 124.7(4) . . ?
N5 C7 C8 106.1(4) . . ?
N5 C7 C43 123.4(4) . . ?
C8 C7 C43 130.5(4) . . ?
C7 C8 H8 127.7 . . ?
C7 C8 C9 104.6(4) . . ?
C9 C8 H8 127.7 . . ?
N6 C9 C8 112.9(4) . . ?
N6 C9 C57 120.3(4) . . ?
C8 C9 C57 126.7(4) . . ?
C44 C43 C7 122.7(4) . . ?
C44 C43 C54 120.3(4) . . ?
C54 C43 C7 117.0(4) . . ?
C43 C44 H44 120.6 . . ?
C43 C44 C45 118.8(4) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C46 133.4(4) . . ?
C44 C45 C52 119.8(4) . . ?
C52 C45 C46 106.7(4) . . ?
C47 C46 C45 134.5(4) . . ?
C47 C46 C51 119.1(4) . . ?
C51 C46 C45 106.3(4) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(4) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.7(4) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 H50 121.2 . . ?
C49 C50 C51 117.6(4) . . ?
C51 C50 H50 121.2 . . ?
N11 C51 C46 109.1(4) . . ?
N11 C51 C50 128.9(4) . . ?
C50 C51 C46 122.0(4) . . ?
N11 C52 C45 109.2(4) . . ?
C53 C52 N11 128.9(4) . . ?
C53 C52 C45 121.9(4) . . ?
C52 C53 H53 121.3 . . ?
C54 C53 C52 117.4(4) . . ?
C54 C53 H53 121.3 . . ?
C43 C54 H54 119.1 . . ?
C53 C54 C43 121.7(4) . . ?
C53 C54 H54 119.1 . . ?
N11 C55 H55A 109.1 . . ?
N11 C55 H55B 109.1 . . ?
N11 C55 C56 112.4(4) . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F7 C57 F8 109.7(5) . . ?
F7 C57 F9 104.7(5) . . ?
F7 C57 C9 112.8(4) . . ?
F8 C57 F9 104.8(4) . . ?
F8 C57 C9 112.7(4) . . ?
F9 C57 C9 111.6(5) . . ?
N8 N7 H7 114(3) . . ?
N8 N7 C12 113.0(4) . . ?
C12 N7 H7 131(3) . . ?
C10 N8 N7 103.7(4) . . ?
C66 N12 C70 126.3(4) . . ?
C67 N12 C66 108.3(4) . . ?
C67 N12 C70 124.3(4) . . ?
N8 C10 C11 112.5(4) . . ?
N8 C10 C72 120.3(4) . . ?
C11 C10 C72 127.1(4) . . ?
C10 C11 H11 127.9 . . ?
C12 C11 C10 104.3(4) . . ?
C12 C11 H11 127.9 . . ?
N7 C12 C11 106.5(4) . . ?
N7 C12 C58 123.4(4) . . ?
C11 C12 C58 130.1(4) . . ?
C59 C58 C12 121.9(4) . . ?
C59 C58 C69 120.5(4) . . ?
C69 C58 C12 117.6(4) . . ?
C58 C59 H59 120.6 . . ?
C58 C59 C60 118.8(4) . . ?
C60 C59 H59 120.6 . . ?
C59 C60 C61 133.7(4) . . ?
C59 C60 C67 119.9(4) . . ?
C67 C60 C61 106.4(4) . . ?
C62 C61 C60 134.4(4) . . ?
C62 C61 C66 119.5(4) . . ?
C66 C61 C60 106.1(4) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 118.9(4) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 120.9(4) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 119.2 . . ?
C65 C64 C63 121.7(4) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 121.4 . . ?
C64 C65 C66 117.1(4) . . ?
C66 C65 H65 121.4 . . ?
N12 C66 C61 109.6(4) . . ?
N12 C66 C65 128.6(4) . . ?
C65 C66 C61 121.8(4) . . ?
N12 C67 C60 109.6(4) . . ?
N12 C67 C68 129.2(4) . . ?
C68 C67 C60 121.2(4) . . ?
C67 C68 H68 121.2 . . ?
C69 C68 C67 117.6(4) . . ?
C69 C68 H68 121.2 . . ?
C58 C69 H69 119.0 . . ?
C68 C69 C58 122.0(4) . . ?
C68 C69 H69 119.0 . . ?
N12 C70 H70A 109.2 . . ?
N12 C70 H70B 109.2 . . ?
N12 C70 C71 112.1(4) . . ?
H70A C70 H70B 107.9 . . ?
C71 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
F10 C72 F11 109.4(5) . . ?
F10 C72 F12 104.9(5) . . ?
F10 C72 C10 113.1(4) . . ?
F11 C72 F12 104.8(4) . . ?
F11 C72 C10 112.4(4) . . ?
F12 C72 C10 111.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C3 C2 -0.7(5) . . . . ?
N1 N2 C3 C27 -179.6(4) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
N1 C1 C13 C14 15.5(6) . . . . ?
N1 C1 C13 C24 -165.7(4) . . . . ?
N2 N1 C1 C2 -0.3(5) . . . . ?
N2 N1 C1 C13 179.1(4) . . . . ?
N2 C3 C27 F1 7.2(8) . . . . ?
N2 C3 C27 F2 -116.8(5) . . . . ?
N2 C3 C27 F3 124.0(5) . . . . ?
N9 C22 C23 C24 179.1(4) . . . . ?
C1 N1 N2 C3 0.6(5) . . . . ?
C1 C2 C3 N2 0.6(6) . . . . ?
C1 C2 C3 C27 179.3(5) . . . . ?
C1 C13 C14 C15 -179.8(4) . . . . ?
C1 C13 C24 C23 180.0(4) . . . . ?
C2 C1 C13 C14 -165.3(5) . . . . ?
C2 C1 C13 C24 13.5(7) . . . . ?
C2 C3 C27 F1 -171.5(6) . . . . ?
C2 C3 C27 F2 64.6(7) . . . . ?
C2 C3 C27 F3 -54.7(7) . . . . ?
C13 C1 C2 C3 -179.5(5) . . . . ?
C13 C14 C15 C16 179.7(5) . . . . ?
C13 C14 C15 C22 -1.0(6) . . . . ?
C14 C13 C24 C23 -1.1(7) . . . . ?
C14 C15 C16 C17 -0.4(9) . . . . ?
C14 C15 C16 C21 -179.8(5) . . . . ?
C14 C15 C22 N9 -179.0(4) . . . . ?
C14 C15 C22 C23 0.4(6) . . . . ?
C15 C16 C17 C18 -177.9(5) . . . . ?
C15 C16 C21 N9 -1.9(5) . . . . ?
C15 C16 C21 C20 177.6(4) . . . . ?
C15 C22 C23 C24 -0.2(7) . . . . ?
C16 C15 C22 N9 0.5(5) . . . . ?
C16 C15 C22 C23 179.9(4) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C16 C21 N9 178.6(4) . . . . ?
C17 C16 C21 C20 -1.9(7) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C19 C20 C21 N9 -179.5(5) . . . . ?
C19 C20 C21 C16 1.1(7) . . . . ?
C21 N9 C22 C15 -1.6(5) . . . . ?
C21 N9 C22 C23 179.0(4) . . . . ?
C21 N9 C25 C26 -84.4(5) . . . . ?
C21 C16 C17 C18 1.4(7) . . . . ?
C22 N9 C21 C16 2.2(5) . . . . ?
C22 N9 C21 C20 -177.3(5) . . . . ?
C22 N9 C25 C26 81.3(5) . . . . ?
C22 C15 C16 C17 -179.8(5) . . . . ?
C22 C15 C16 C21 0.8(5) . . . . ?
C22 C23 C24 C13 0.5(7) . . . . ?
C24 C13 C14 C15 1.3(6) . . . . ?
C25 N9 C21 C16 169.9(4) . . . . ?
C25 N9 C21 C20 -9.5(8) . . . . ?
C25 N9 C22 C15 -169.5(4) . . . . ?
C25 N9 C22 C23 11.1(7) . . . . ?
N3 N4 C6 C5 0.2(5) . . . . ?
N3 N4 C6 C42 178.3(4) . . . . ?
N3 C4 C5 C6 -0.4(5) . . . . ?
N3 C4 C28 C29 -15.0(7) . . . . ?
N3 C4 C28 C39 164.9(4) . . . . ?
N4 N3 C4 C5 0.6(5) . . . . ?
N4 N3 C4 C28 -178.3(4) . . . . ?
N4 C6 C42 F4 -7.0(7) . . . . ?
N4 C6 C42 F5 115.7(5) . . . . ?
N4 C6 C42 F6 -123.8(5) . . . . ?
N10 C37 C38 C39 -178.9(4) . . . . ?
C4 N3 N4 C6 -0.5(5) . . . . ?
C4 C5 C6 N4 0.1(5) . . . . ?
C4 C5 C6 C42 -177.7(5) . . . . ?
C4 C28 C29 C30 178.2(4) . . . . ?
C4 C28 C39 C38 -178.5(4) . . . . ?
C5 C4 C28 C29 166.4(5) . . . . ?
C5 C4 C28 C39 -13.7(7) . . . . ?
C5 C6 C42 F4 170.7(5) . . . . ?
C5 C6 C42 F5 -66.6(7) . . . . ?
C5 C6 C42 F6 54.0(7) . . . . ?
C28 C4 C5 C6 178.4(5) . . . . ?
C28 C29 C30 C31 179.9(4) . . . . ?
C28 C29 C30 C37 1.4(6) . . . . ?
C29 C28 C39 C38 1.5(7) . . . . ?
C29 C30 C31 C32 1.8(9) . . . . ?
C29 C30 C31 C36 -179.4(5) . . . . ?
C29 C30 C37 N10 178.7(4) . . . . ?
C29 C30 C37 C38 -0.9(6) . . . . ?
C30 C31 C32 C33 178.4(5) . . . . ?
C30 C31 C36 N10 1.4(5) . . . . ?
C30 C31 C36 C35 -178.5(4) . . . . ?
C30 C37 C38 C39 0.6(7) . . . . ?
C31 C30 C37 N10 -0.2(5) . . . . ?
C31 C30 C37 C38 -179.8(4) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C32 C31 C36 N10 -179.5(4) . . . . ?
C32 C31 C36 C35 0.6(7) . . . . ?
C32 C33 C34 C35 1.0(7) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
C34 C35 C36 N10 -179.9(4) . . . . ?
C34 C35 C36 C31 0.0(7) . . . . ?
C36 N10 C37 C30 1.1(5) . . . . ?
C36 N10 C37 C38 -179.4(4) . . . . ?
C36 N10 C40 C41 82.4(6) . . . . ?
C36 C31 C32 C33 -0.3(6) . . . . ?
C37 N10 C36 C31 -1.6(5) . . . . ?
C37 N10 C36 C35 178.3(5) . . . . ?
C37 N10 C40 C41 -81.1(6) . . . . ?
C37 C30 C31 C32 -179.6(5) . . . . ?
C37 C30 C31 C36 -0.7(5) . . . . ?
C37 C38 C39 C28 -0.9(7) . . . . ?
C39 C28 C29 C30 -1.7(6) . . . . ?
C40 N10 C36 C31 -167.3(4) . . . . ?
C40 N10 C36 C35 12.6(7) . . . . ?
C40 N10 C37 C30 166.9(4) . . . . ?
C40 N10 C37 C38 -13.6(7) . . . . ?
N5 N6 C9 C8 -0.6(5) . . . . ?
N5 N6 C9 C57 -178.8(4) . . . . ?
N5 C7 C8 C9 1.3(5) . . . . ?
N5 C7 C43 C44 19.7(7) . . . . ?
N5 C7 C43 C54 -162.1(4) . . . . ?
N6 N5 C7 C8 -1.8(5) . . . . ?
N6 N5 C7 C43 179.1(4) . . . . ?
N6 C9 C57 F7 -8.8(8) . . . . ?
N6 C9 C57 F8 116.1(5) . . . . ?
N6 C9 C57 F9 -126.4(5) . . . . ?
N11 C52 C53 C54 178.3(4) . . . . ?
C7 N5 N6 C9 1.5(5) . . . . ?
C7 C8 C9 N6 -0.4(6) . . . . ?
C7 C8 C9 C57 177.6(5) . . . . ?
C7 C43 C44 C45 177.9(4) . . . . ?
C7 C43 C54 C53 -177.1(4) . . . . ?
C8 C7 C43 C44 -159.1(5) . . . . ?
C8 C7 C43 C54 19.0(7) . . . . ?
C8 C9 C57 F7 173.2(6) . . . . ?
C8 C9 C57 F8 -61.9(7) . . . . ?
C8 C9 C57 F9 55.7(7) . . . . ?
C43 C7 C8 C9 -179.7(4) . . . . ?
C43 C44 C45 C46 -179.6(4) . . . . ?
C43 C44 C45 C52 -1.4(6) . . . . ?
C44 C43 C54 C53 1.1(7) . . . . ?
C44 C45 C46 C47 -4.2(9) . . . . ?
C44 C45 C46 C51 178.9(5) . . . . ?
C44 C45 C52 N11 -177.5(4) . . . . ?
C44 C45 C52 C53 2.2(6) . . . . ?
C45 C46 C47 C48 -175.7(5) . . . . ?
C45 C46 C51 N11 -1.9(5) . . . . ?
C45 C46 C51 C50 177.4(4) . . . . ?
C45 C52 C53 C54 -1.3(6) . . . . ?
C46 C45 C52 N11 1.2(5) . . . . ?
C46 C45 C52 C53 -179.1(4) . . . . ?
C46 C47 C48 C49 -1.6(7) . . . . ?
C47 C46 C51 N11 -179.4(4) . . . . ?
C47 C46 C51 C50 -0.1(6) . . . . ?
C47 C48 C49 C50 1.6(7) . . . . ?
C48 C49 C50 C51 -0.7(7) . . . . ?
C49 C50 C51 N11 179.2(4) . . . . ?
C49 C50 C51 C46 0.0(6) . . . . ?
C51 N11 C52 C45 -2.4(5) . . . . ?
C51 N11 C52 C53 177.9(4) . . . . ?
C51 N11 C55 C56 -86.7(5) . . . . ?
C51 C46 C47 C48 0.9(6) . . . . ?
C52 N11 C51 C46 2.7(5) . . . . ?
C52 N11 C51 C50 -176.6(4) . . . . ?
C52 N11 C55 C56 77.6(6) . . . . ?
C52 C45 C46 C47 177.4(5) . . . . ?
C52 C45 C46 C51 0.5(5) . . . . ?
C52 C53 C54 C43 -0.3(7) . . . . ?
C54 C43 C44 C45 -0.2(6) . . . . ?
C55 N11 C51 C46 169.2(4) . . . . ?
C55 N11 C51 C50 -10.1(7) . . . . ?
C55 N11 C52 C45 -169.0(4) . . . . ?
C55 N11 C52 C53 11.4(7) . . . . ?
N7 N8 C10 C11 0.8(5) . . . . ?
N7 N8 C10 C72 179.2(4) . . . . ?
N7 C12 C58 C59 -19.7(6) . . . . ?
N7 C12 C58 C69 162.4(4) . . . . ?
N8 N7 C12 C11 0.7(5) . . . . ?
N8 N7 C12 C58 -179.8(4) . . . . ?
N8 C10 C11 C12 -0.4(5) . . . . ?
N8 C10 C72 F10 7.0(8) . . . . ?
N8 C10 C72 F11 -117.5(5) . . . . ?
N8 C10 C72 F12 125.1(5) . . . . ?
N12 C67 C68 C69 -178.3(4) . . . . ?
C10 C11 C12 N7 -0.2(5) . . . . ?
C10 C11 C12 C58 -179.7(4) . . . . ?
C11 C10 C72 F10 -174.8(6) . . . . ?
C11 C10 C72 F11 60.8(7) . . . . ?
C11 C10 C72 F12 -56.7(7) . . . . ?
C11 C12 C58 C59 159.8(5) . . . . ?
C11 C12 C58 C69 -18.2(7) . . . . ?
C12 N7 N8 C10 -0.9(5) . . . . ?
C12 C58 C59 C60 -177.9(4) . . . . ?
C12 C58 C69 C68 177.3(4) . . . . ?
C58 C59 C60 C61 179.8(4) . . . . ?
C58 C59 C60 C67 0.9(6) . . . . ?
C59 C58 C69 C68 -0.6(7) . . . . ?
C59 C60 C61 C62 1.8(9) . . . . ?
C59 C60 C61 C66 -179.4(5) . . . . ?
C59 C60 C67 N12 177.9(4) . . . . ?
C59 C60 C67 C68 -1.2(6) . . . . ?
C60 C61 C62 C63 177.9(5) . . . . ?
C60 C61 C66 N12 2.0(5) . . . . ?
C60 C61 C66 C65 -178.5(4) . . . . ?
C60 C67 C68 C69 0.6(6) . . . . ?
C61 C60 C67 N12 -1.3(5) . . . . ?
C61 C60 C67 C68 179.6(4) . . . . ?
C61 C62 C63 C64 0.2(7) . . . . ?
C62 C61 C66 N12 -179.0(4) . . . . ?
C62 C61 C66 C65 0.5(7) . . . . ?
C62 C63 C64 C65 0.6(7) . . . . ?
C63 C64 C65 C66 -0.8(7) . . . . ?
C64 C65 C66 N12 179.7(4) . . . . ?
C64 C65 C66 C61 0.2(7) . . . . ?
C66 N12 C67 C60 2.5(5) . . . . ?
C66 N12 C67 C68 -178.5(4) . . . . ?
C66 N12 C70 C71 87.8(5) . . . . ?
C66 C61 C62 C63 -0.7(7) . . . . ?
C67 N12 C66 C61 -2.8(5) . . . . ?
C67 N12 C66 C65 177.7(4) . . . . ?
C67 N12 C70 C71 -78.6(5) . . . . ?
C67 C60 C61 C62 -179.2(5) . . . . ?
C67 C60 C61 C66 -0.4(5) . . . . ?
C67 C68 C69 C58 0.3(7) . . . . ?
C69 C58 C59 C60 0.0(6) . . . . ?
C70 N12 C66 C61 -170.9(4) . . . . ?
C70 N12 C66 C65 9.6(7) . . . . ?
C70 N12 C67 C60 170.9(4) . . . . ?
C70 N12 C67 C68 -10.1(7) . . . . ?
C72 C10 C11 C12 -178.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
