# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1543578'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H76 Ag2 As2 B2 F16 N8 O2'
_chemical_formula_weight         1884.69

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   15.0721(8)
_cell_length_b                   15.6298(9)
_cell_length_c                   17.0390(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.792(2)
_cell_angle_gamma                90
_cell_volume                     4009.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.18


_exptl_crystal_description       platelet
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   0.849
_exptl_transmission_factor_max   0.944
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.397
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   sadabs
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68702
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.196
_diffrn_reflns_theta_max         30.152
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             22917
_reflns_number_gt                16741
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_max     0.935
_reflns_Friedel_fraction_full    0.992

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+0.5674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6258 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.115(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         22917
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.7488(3) -1.0705(3) -1.2879(3) 0.0260(11) Uani 1 1 d . . . . .
C2 C -0.7814(3) -1.0085(4) -1.3419(3) 0.0294(11) Uani 1 1 d . . . . .
H2 H -0.7749 -0.9495 -1.3366 0.035 Uiso 1 1 calc R U . . .
C3 C -0.8244(3) -1.0501(3) -1.4036(3) 0.0282(11) Uani 1 1 d . . . . .
C4 C -0.8167(3) -1.1397(3) -1.3878(3) 0.0270(11) Uani 1 1 d . . . . .
C5 C -0.8449(3) -1.2114(3) -1.4306(3) 0.0252(10) Uani 1 1 d . . . . .
C6 C -0.8258(3) -1.2938(3) -1.4028(3) 0.0221(10) Uani 1 1 d . . . . .
C7 C -0.8449(3) -1.3768(4) -1.4348(2) 0.0261(10) Uani 1 1 d . . . . .
C8 C -0.8103(4) -1.4352(3) -1.3822(3) 0.0289(11) Uani 1 1 d . . . . .
H8 H -0.8129 -1.4944 -1.3877 0.035 Uiso 1 1 calc R U . . .
C9 C -0.7699(3) -1.3903(3) -1.3180(3) 0.0239(10) Uani 1 1 d . . . . .
C10 C -0.8710(4) -1.0060(4) -1.4712(3) 0.0354(12) Uani 1 1 d . . . . .
H10A H -0.9339 -1.0137 -1.4683 0.053 Uiso 1 1 calc R U . . .
H10B H -0.8519 -1.0299 -1.5195 0.053 Uiso 1 1 calc R U . . .
H10C H -0.8571 -0.9461 -1.4694 0.053 Uiso 1 1 calc R U . . .
C11 C -0.8959(4) -1.3966(4) -1.5098(3) 0.0366(13) Uani 1 1 d . . . . .
H11A H -0.9119 -1.4561 -1.5106 0.055 Uiso 1 1 calc R U . . .
H11B H -0.8600 -1.3842 -1.5533 0.055 Uiso 1 1 calc R U . . .
H11C H -0.9488 -1.3623 -1.5135 0.055 Uiso 1 1 calc R U . . .
C12 C -0.7040(3) -1.0576(3) -1.2121(3) 0.0279(11) Uani 1 1 d . . . . .
H12 H -0.7019 -1.1031 -1.1769 0.034 Uiso 1 1 calc R U . . .
C13 C -0.6653(4) -0.9839(3) -1.1892(3) 0.0294(11) Uani 1 1 d . . . . .
H13 H -0.6622 -0.9405 -1.2263 0.035 Uiso 1 1 calc R U . . .
C14 C -0.6275(3) -0.9668(3) -1.1096(3) 0.0258(10) Uani 1 1 d . . . . .
C15 C -0.5724(4) -0.8955(3) -1.0979(3) 0.0331(12) Uani 1 1 d . . . . .
H15 H -0.5583 -0.8619 -1.1405 0.040 Uiso 1 1 calc R U . . .
C16 C -0.5388(4) -0.8745(4) -1.0231(3) 0.0357(12) Uani 1 1 d . . . . .
H16 H -0.5016 -0.8275 -1.0151 0.043 Uiso 1 1 calc R U . . .
C17 C -0.5619(3) -0.9253(3) -0.9602(3) 0.0291(11) Uani 1 1 d . . . . .
C18 C -0.6139(4) -0.9967(4) -0.9712(3) 0.0315(12) Uani 1 1 d . . . . .
H18 H -0.6268 -1.0310 -0.9286 0.038 Uiso 1 1 calc R U . . .
C19 C -0.6471(4) -1.0177(4) -1.0455(3) 0.0306(11) Uani 1 1 d . . . . .
H19 H -0.6826 -1.0659 -1.0529 0.037 Uiso 1 1 calc R U . . .
C20 C -0.5281(4) -0.9048(4) -0.8818(3) 0.0328(12) Uani 1 1 d . . . . .
C21 C -0.7293(3) -1.4231(3) -1.2458(3) 0.0288(11) Uani 1 1 d . . . . .
H21 H -0.7183 -1.3840 -1.2053 0.035 Uiso 1 1 calc R U . . .
C22 C -0.7059(4) -1.5041(3) -1.2313(3) 0.0300(12) Uani 1 1 d . . . . .
H22 H -0.7138 -1.5440 -1.2715 0.036 Uiso 1 1 calc R U . . .
C23 C -0.6684(3) -1.5329(3) -1.1549(3) 0.0268(11) Uani 1 1 d . . . . .
C24 C -0.6150(4) -1.6057(3) -1.1502(3) 0.0329(12) Uani 1 1 d . . . . .
H24 H -0.6051 -1.6365 -1.1957 0.039 Uiso 1 1 calc R U . . .
C25 C -0.5765(4) -1.6334(4) -1.0791(3) 0.0349(12) Uani 1 1 d . . . . .
H25 H -0.5399 -1.6813 -1.0768 0.042 Uiso 1 1 calc R U . . .
C26 C -0.5938(3) -1.5881(3) -1.0112(3) 0.0299(11) Uani 1 1 d . . . . .
C27 C -0.6470(4) -1.5148(4) -1.0148(3) 0.0346(13) Uani 1 1 d . . . . .
H27 H -0.6569 -1.4838 -0.9695 0.042 Uiso 1 1 calc R U . . .
C28 C -0.6844(4) -1.4891(4) -1.0861(3) 0.0327(12) Uani 1 1 d . . . . .
H28 H -0.7213 -1.4414 -1.0883 0.039 Uiso 1 1 calc R U . . .
C29 C -0.5555(3) -1.6129(4) -0.9359(3) 0.0330(12) Uani 1 1 d . . . . .
C30 C -0.8949(4) -1.1969(3) -1.5081(3) 0.0320(12) Uani 1 1 d . . . . .
C31 C -0.8469(4) -1.1925(4) -1.5756(3) 0.0388(14) Uani 1 1 d . . . . .
C32 C -0.8934(6) -1.1686(4) -1.6468(3) 0.058(2) Uani 1 1 d . . . . .
H32 H -0.8630 -1.1640 -1.6929 0.069 Uiso 1 1 calc R U . . .
C33 C -0.9835(6) -1.1521(4) -1.6479(4) 0.059(2) Uani 1 1 d . . . . .
C34 C -1.0282(5) -1.1604(4) -1.5818(4) 0.0552(19) Uani 1 1 d . . . . .
H34 H -1.0893 -1.1517 -1.5840 0.066 Uiso 1 1 calc R U . . .
C35 C -0.9854(4) -1.1819(4) -1.5102(3) 0.0417(14) Uani 1 1 d . . . . .
C36 C -0.7506(5) -1.2110(5) -1.5744(4) 0.0653(12) Uani 1 1 d . . . . .
H36A H -0.7188 -1.1675 -1.5449 0.098 Uiso 1 1 calc R U . . .
H36B H -0.7312 -1.2118 -1.6273 0.098 Uiso 1 1 calc R U . . .
H36C H -0.7393 -1.2657 -1.5504 0.098 Uiso 1 1 calc R U . . .
C37 C -1.0313(5) -1.1254(6) -1.7247(4) 0.0653(12) Uani 1 1 d . . . . .
H37A H -1.0792 -1.1644 -1.7370 0.098 Uiso 1 1 calc R U . . .
H37B H -0.9904 -1.1263 -1.7661 0.098 Uiso 1 1 calc R U . . .
H37C H -1.0546 -1.0686 -1.7195 0.098 Uiso 1 1 calc R U . . .
C38 C -1.0387(5) -1.1863(5) -1.4391(4) 0.0653(12) Uani 1 1 d . . . . .
H38A H -1.0189 -1.2339 -1.4071 0.098 Uiso 1 1 calc R U . . .
H38B H -1.1003 -1.1937 -1.4546 0.098 Uiso 1 1 calc R U . . .
H38C H -1.0312 -1.1343 -1.4095 0.098 Uiso 1 1 calc R U . . .
C39 C -0.1958(3) -1.1057(4) -0.1263(3) 0.0290(11) Uani 1 1 d . . . . .
C40 C -0.1551(4) -1.0625(4) -0.0616(3) 0.0328(12) Uani 1 1 d . . . . .
H40 H -0.1494 -1.0035 -0.0564 0.039 Uiso 1 1 calc R U . . .
C41 C -0.1252(3) -1.1223(4) -0.0072(3) 0.0292(10) Uani 1 1 d . . . . .
C42 C -0.1471(3) -1.2043(3) -0.0393(3) 0.0244(10) Uani 1 1 d . . . . .
C43 C -0.1331(3) -1.2870(3) -0.0109(3) 0.0239(10) Uani 1 1 d . . . . .
C44 C -0.1594(3) -1.3586(4) -0.0559(3) 0.0258(10) Uani 1 1 d . . . . .
C45 C -0.1525(4) -1.4484(3) -0.0416(3) 0.0295(11) Uani 1 1 d . . . . .
C46 C -0.1892(4) -1.4881(4) -0.1080(3) 0.0327(12) Uani 1 1 d . . . . .
H46 H -0.1930 -1.5469 -0.1162 0.039 Uiso 1 1 calc R U . . .
C47 C -0.2196(4) -1.4254(4) -0.1606(3) 0.0287(11) Uani 1 1 d . . . . .
C48 C -0.0778(4) -1.1026(4) 0.0696(3) 0.0388(13) Uani 1 1 d . . . . .
H48A H -0.0713 -1.0417 0.0751 0.058 Uiso 1 1 calc R U . . .
H48B H -0.0202 -1.1289 0.0714 0.058 Uiso 1 1 calc R U . . .
H48C H -0.1115 -1.1243 0.1116 0.058 Uiso 1 1 calc R U . . .
C49 C -0.1157(4) -1.4940(4) 0.0301(3) 0.0368(13) Uani 1 1 d . . . . .
H49A H -0.1262 -1.5543 0.0245 0.055 Uiso 1 1 calc R U . . .
H49B H -0.1442 -1.4732 0.0755 0.055 Uiso 1 1 calc R U . . .
H49C H -0.0529 -1.4837 0.0363 0.055 Uiso 1 1 calc R U . . .
C50 C -0.2360(4) -1.0746(4) -0.1992(3) 0.0329(12) Uani 1 1 d . . . . .
H50 H -0.2445 -1.1143 -0.2396 0.039 Uiso 1 1 calc R U . . .
C51 C -0.2625(4) -0.9942(4) -0.2150(3) 0.0335(12) Uani 1 1 d . . . . .
H51 H -0.2571 -0.9532 -0.1755 0.040 Uiso 1 1 calc R U . . .
C52 C -0.3001(4) -0.9691(3) -0.2931(3) 0.0281(11) Uani 1 1 d . . . . .
C53 C -0.2736(4) -1.0113(4) -0.3602(3) 0.0377(13) Uani 1 1 d . . . . .
H53 H -0.2317 -1.0549 -0.3553 0.045 Uiso 1 1 calc R U . . .
C54 C -0.3090(4) -0.9892(4) -0.4344(3) 0.0378(13) Uani 1 1 d . . . . .
H54 H -0.2910 -1.0172 -0.4791 0.045 Uiso 1 1 calc R U . . .
C55 C -0.3715(4) -0.9245(4) -0.4399(3) 0.0352(13) Uani 1 1 d . . . . .
C56 C -0.3984(4) -0.8812(4) -0.3750(3) 0.0423(14) Uani 1 1 d . . . . .
H56 H -0.4403 -0.8377 -0.3802 0.051 Uiso 1 1 calc R U . . .
C57 C -0.3617(4) -0.9040(4) -0.3011(3) 0.0403(14) Uani 1 1 d . . . . .
H57 H -0.3790 -0.8750 -0.2567 0.048 Uiso 1 1 calc R U . . .
C58 C -0.4053(4) -0.9013(4) -0.5172(3) 0.0389(14) Uani 1 1 d . . . . .
C59 C -0.2635(4) -1.4344(4) -0.2382(3) 0.0345(13) Uani 1 1 d . . . . .
H59 H -0.2619 -1.3879 -0.2721 0.041 Uiso 1 1 calc R U . . .
C60 C -0.3057(4) -1.5046(4) -0.2639(3) 0.0359(13) Uani 1 1 d . . . . .
H60 H -0.3085 -1.5511 -0.2301 0.043 Uiso 1 1 calc R U . . .
C61 C -0.3481(4) -1.5120(4) -0.3435(3) 0.0339(12) Uani 1 1 d . . . . .
C66 C -0.3180(4) -1.4646(4) -0.4055(3) 0.0357(13) Uani 1 1 d . . . . .
H66 H -0.2733 -1.4243 -0.3960 0.043 Uiso 1 1 calc R U . . .
C65 C -0.3530(4) -1.4763(4) -0.4805(3) 0.0373(13) Uani 1 1 d . . . . .
H65 H -0.3336 -1.4429 -0.5215 0.045 Uiso 1 1 calc R U . . .
C64 C -0.4172(4) -1.5380(4) -0.4947(3) 0.0340(12) Uani 1 1 d . . . . .
C63 C -0.4490(4) -1.5851(4) -0.4333(3) 0.0410(14) Uani 1 1 d . . . . .
H63 H -0.4941 -1.6249 -0.4428 0.049 Uiso 1 1 calc R U . . .
C62 C -0.4137(4) -1.5729(4) -0.3583(3) 0.0363(13) Uani 1 1 d . . . . .
H62 H -0.4339 -1.6056 -0.3173 0.044 Uiso 1 1 calc R U . . .
C67 C -0.4457(4) -1.5558(4) -0.5744(3) 0.0382(13) Uani 1 1 d . . . . .
C68 C -0.0876(3) -1.3035(3) 0.0678(3) 0.0285(11) Uani 1 1 d . . . . .
C73 C -0.1391(4) -1.3039(3) 0.1342(3) 0.0330(12) Uani 1 1 d . . . . .
C72 C -0.0976(5) -1.3289(4) 0.2053(3) 0.0474(16) Uani 1 1 d . . . . .
H72 H -0.1310 -1.3311 0.2497 0.057 Uiso 1 1 calc R U . . .
C71 C -0.0091(5) -1.3506(4) 0.2121(3) 0.0512(18) Uani 1 1 d . . . . .
C70 C 0.0393(4) -1.3456(4) 0.1469(4) 0.0499(17) Uani 1 1 d . . . . .
H70 H 0.0997 -1.3581 0.1516 0.060 Uiso 1 1 calc R U . . .
C69 C 0.0024(4) -1.3226(4) 0.0733(3) 0.0372(13) Uani 1 1 d . . . . .
C76 C -0.2333(4) -1.2782(4) 0.1281(4) 0.0471(15) Uani 1 1 d . . . . .
H76A H -0.2590 -1.2856 0.1781 0.071 Uiso 1 1 calc R U . . .
H76B H -0.2646 -1.3130 0.0895 0.071 Uiso 1 1 calc R U . . .
H76C H -0.2377 -1.2192 0.1128 0.071 Uiso 1 1 calc R U . . .
C75 C 0.0326(6) -1.3793(5) 0.2901(4) 0.078(3) Uani 1 1 d . . . . .
H75A H 0.0879 -1.4076 0.2818 0.118 Uiso 1 1 calc R U . . .
H75B H -0.0068 -1.4181 0.3148 0.118 Uiso 1 1 calc R U . . .
H75C H 0.0432 -1.3304 0.3234 0.118 Uiso 1 1 calc R U . . .
C74 C 0.0580(4) -1.3218(5) 0.0021(4) 0.0531(17) Uani 1 1 d . . . . .
H74A H 0.0334 -1.3609 -0.0365 0.080 Uiso 1 1 calc R U . . .
H74B H 0.1177 -1.3387 0.0171 0.080 Uiso 1 1 calc R U . . .
H74C H 0.0584 -1.2651 -0.0197 0.080 Uiso 1 1 calc R U . . .
C77 C -0.6191(5) -0.7323(5) -0.6252(3) 0.0534(16) Uani 1 1 d . . . . .
H77A H -0.6239 -0.7858 -0.5980 0.080 Uiso 1 1 calc R U . . .
H77B H -0.6774 -0.7095 -0.6368 0.080 Uiso 1 1 calc R U . . .
H77C H -0.5854 -0.6927 -0.5926 0.080 Uiso 1 1 calc R U . . .
N1 N -0.7698(3) -1.1488(3) -1.3158(2) 0.0239(9) Uani 1 1 d . . . . .
N2 N -0.7793(3) -1.3062(3) -1.3310(2) 0.0224(8) Uani 1 1 d . . . . .
N3 N -0.5034(3) -0.8910(3) -0.8192(2) 0.0391(12) Uani 1 1 d . . . . .
N4 N -0.5265(3) -1.6282(4) -0.8748(2) 0.0418(12) Uani 1 1 d . . . . .
N5 N -0.1910(3) -1.1912(3) -0.1127(2) 0.0257(9) Uani 1 1 d . . . . .
N6 N -0.2012(3) -1.3476(3) -0.1300(2) 0.0262(9) Uani 1 1 d . . . . .
N7 N -0.4293(3) -0.8836(4) -0.5792(3) 0.0462(13) Uani 1 1 d . . . . .
N8 N -0.4662(3) -1.5724(4) -0.6371(3) 0.0451(13) Uani 1 1 d . . . . .
F1 F -0.7650(2) -1.2412(2) -1.20257(14) 0.0350(7) Uani 1 1 d . . . . .
F2 F -0.64592(18) -1.2389(2) -1.27808(17) 0.0346(7) Uani 1 1 d . . . . .
F3 F -0.32294(19) -1.2565(2) -0.16832(17) 0.0387(7) Uani 1 1 d . . . . .
F4 F -0.2031(2) -1.2535(2) -0.24166(15) 0.0381(7) Uani 1 1 d . . . . .
Ag1 Ag -0.46733(3) -0.86925(3) -0.69949(2) 0.04049(11) Uani 1 1 d . . . . .
Ag2 Ag -0.48463(3) -1.62194(3) -0.75439(2) 0.04476(12) Uani 1 1 d . . . . .
B1 B -0.7395(4) -1.2337(4) -1.2792(3) 0.0250(11) Uani 1 1 d . . . . .
B2 B -0.2303(4) -1.2619(4) -0.1653(3) 0.0299(13) Uani 1 1 d . . . . .
O1 O -0.5755(2) -0.7455(3) -0.69633(19) 0.0412(9) Uani 1 1 d . . . . .
H1 H -0.6126 -0.7554 -0.7320 0.062 Uiso 1 1 calc R U . . .
F5 F -0.7455(3) -0.2700(3) -0.8235(4) 0.0950(18) Uani 1 1 d . . . . .
F6 F -0.7245(3) -0.3370(3) -0.9490(4) 0.0905(17) Uani 1 1 d . . . . .
F7 F -0.7698(3) -0.1881(3) -0.9436(3) 0.0827(15) Uani 1 1 d . . . . .
F8 F -0.6221(3) -0.2228(3) -0.9801(2) 0.0656(11) Uani 1 1 d . . . . .
F9 F -0.6455(3) -0.1574(3) -0.8550(3) 0.0780(13) Uani 1 1 d . . . . .
F10 F -0.5992(3) -0.3041(3) -0.8619(2) 0.0667(12) Uani 1 1 d . . . . .
As1 As -0.68505(4) -0.24673(4) -0.90272(4) 0.04563(16) Uani 1 1 d . . . . .
F11 F -0.2534(3) -0.2991(4) -0.5603(4) 0.1014(19) Uani 1 1 d . . . . .
F12 F -0.3114(5) -0.1591(4) -0.5496(3) 0.118(2) Uani 1 1 d . . . . .
F13 F -0.2436(3) -0.1989(4) -0.6678(3) 0.0992(18) Uani 1 1 d . . . . .
F14 F -0.4013(4) -0.1810(4) -0.6673(3) 0.107(2) Uani 1 1 d . . . . .
F15 F -0.3412(4) -0.3206(4) -0.6776(4) 0.129(2) Uani 1 1 d . . . . .
F16 F -0.4109(3) -0.2756(3) -0.5613(2) 0.0745(13) Uani 1 1 d . . . . .
As2 As -0.32643(4) -0.23885(4) -0.61414(3) 0.04098(14) Uani 1 1 d . . . . .
C78 C 0.0164(7) -1.1007(10) -0.2271(6) 0.119(5) Uani 1 1 d . . . . .
H78A H 0.0588 -1.0927 -0.2668 0.178 Uiso 1 1 calc R U . . .
H78B H 0.0274 -1.0598 -0.1857 0.178 Uiso 1 1 calc R U . . .
H78C H -0.0425 -1.0929 -0.2498 0.178 Uiso 1 1 calc R U . . .
C79 C 0.0251(6) -1.1878(14) -0.1949(5) 0.155(8) Uani 1 1 d . . . . .
H79A H 0.0841 -1.1953 -0.1705 0.186 Uiso 1 1 calc R U . . .
H79B H -0.0178 -1.1961 -0.1550 0.186 Uiso 1 1 calc R U . . .
C80 C 0.0033(11) -1.3381(12) -0.2377(12) 0.226(16) Uani 1 1 d . . . . .
H80A H -0.0331 -1.3440 -0.1926 0.271 Uiso 1 1 calc R U . . .
H80B H 0.0619 -1.3605 -0.2234 0.271 Uiso 1 1 calc R U . . .
C81 C -0.0364(14) -1.3881(11) -0.3038(14) 0.259(19) Uani 1 1 d . . . . .
H81A H -0.0912 -1.3619 -0.3221 0.388 Uiso 1 1 calc R U . . .
H81B H -0.0477 -1.4454 -0.2867 0.388 Uiso 1 1 calc R U . . .
H81C H 0.0039 -1.3894 -0.3457 0.388 Uiso 1 1 calc R U . . .
O2 O 0.0103(4) -1.2512(7) -0.2572(4) 0.117(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.345(6) . ?
C1 C2 1.409(7) . ?
C1 C12 1.442(6) . ?
C2 C3 1.372(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.430(7) . ?
C3 C10 1.489(7) . ?
C4 C5 1.392(7) . ?
C4 N1 1.393(5) . ?
C5 C6 1.397(7) . ?
C5 C30 1.506(6) . ?
C6 N2 1.393(5) . ?
C6 C7 1.431(7) . ?
C7 C8 1.366(7) . ?
C7 C11 1.491(6) . ?
C8 C9 1.413(6) . ?
C8 H8 0.9300 . ?
C9 N2 1.339(6) . ?
C9 C21 1.442(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.340(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.470(6) . ?
C13 H13 0.9300 . ?
C14 C19 1.394(7) . ?
C14 C15 1.398(7) . ?
C15 C16 1.388(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(8) . ?
C17 C20 1.442(7) . ?
C18 C19 1.378(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N3 1.134(6) . ?
C21 C22 1.333(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.464(6) . ?
C22 H22 0.9300 . ?
C23 C28 1.389(7) . ?
C23 C24 1.394(7) . ?
C24 C25 1.386(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(8) . ?
C26 C29 1.435(6) . ?
C27 C28 1.373(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N4 1.135(6) . ?
C30 C35 1.382(8) . ?
C30 C31 1.390(8) . ?
C31 C32 1.421(8) . ?
C31 C36 1.478(10) . ?
C32 C33 1.382(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.347(11) . ?
C33 C37 1.521(8) . ?
C34 C35 1.392(7) . ?
C34 H34 0.9300 . ?
C35 C38 1.488(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N5 1.358(7) . ?
C39 C40 1.408(7) . ?
C39 C50 1.441(7) . ?
C40 C41 1.377(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.425(7) . ?
C41 C48 1.492(6) . ?
C42 C43 1.392(7) . ?
C42 N5 1.402(5) . ?
C43 C44 1.403(7) . ?
C43 C68 1.500(6) . ?
C44 N6 1.393(5) . ?
C44 C45 1.427(8) . ?
C45 C46 1.382(7) . ?
C45 C49 1.499(7) . ?
C46 C47 1.390(7) . ?
C46 H46 0.9300 . ?
C47 N6 1.347(6) . ?
C47 C59 1.456(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.341(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.474(6) . ?
C51 H51 0.9300 . ?
C52 C57 1.378(8) . ?
C52 C53 1.395(7) . ?
C53 C54 1.391(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.382(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.374(8) . ?
C55 C58 1.434(7) . ?
C56 C57 1.398(7) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 N7 1.134(6) . ?
C59 C60 1.331(8) . ?
C59 H59 0.9300 . ?
C60 C61 1.475(7) . ?
C60 H60 0.9300 . ?
C61 C66 1.384(8) . ?
C61 C62 1.386(8) . ?
C66 C65 1.372(7) . ?
C66 H66 0.9300 . ?
C65 C64 1.380(8) . ?
C65 H65 0.9300 . ?
C64 C63 1.384(8) . ?
C64 C67 1.431(7) . ?
C63 C62 1.373(7) . ?
C63 H63 0.9300 . ?
C62 H62 0.9300 . ?
C67 N8 1.128(7) . ?
C68 C69 1.386(7) . ?
C68 C73 1.403(7) . ?
C73 C72 1.392(7) . ?
C73 C76 1.475(8) . ?
C72 C71 1.377(10) . ?
C72 H72 0.9300 . ?
C71 C70 1.362(9) . ?
C71 C75 1.511(8) . ?
C70 C69 1.394(7) . ?
C70 H70 0.9300 . ?
C69 C74 1.508(9) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C77 O1 1.422(7) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
N1 B1 1.527(7) . ?
N2 B1 1.540(6) . ?
N3 Ag1 2.113(4) . ?
N4 Ag2 2.119(4) . ?
N5 B2 1.525(7) . ?
N6 B2 1.524(7) . ?
N7 Ag1 2.114(4) . ?
N8 Ag2 2.148(5) . ?
F1 B1 1.383(6) . ?
F2 B1 1.412(6) . ?
F3 B2 1.397(7) . ?
F4 B2 1.389(6) . ?
Ag2 O1 2.592(4) 1_545 ?
O1 H1 0.8200 . ?
F5 As1 1.703(5) . ?
F6 As1 1.708(4) . ?
F7 As1 1.694(4) . ?
F8 As1 1.704(4) . ?
F9 As1 1.709(4) . ?
F10 As1 1.695(4) . ?
F11 As2 1.685(4) . ?
F12 As2 1.670(5) . ?
F13 As2 1.702(5) . ?
F14 As2 1.677(4) . ?
F15 As2 1.682(5) . ?
F16 As2 1.695(4) . ?
C78 C79 1.47(2) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 O2 1.461(19) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 O2 1.403(19) . ?
C80 C81 1.47(3) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.1(4) . . ?
N1 C1 C12 122.5(4) . . ?
C2 C1 C12 128.4(5) . . ?
C3 C2 C1 108.1(5) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C3 C4 106.9(4) . . ?
C2 C3 C10 124.1(5) . . ?
C4 C3 C10 129.0(5) . . ?
C5 C4 N1 120.5(4) . . ?
C5 C4 C3 132.1(4) . . ?
N1 C4 C3 107.3(4) . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 C30 117.7(4) . . ?
C6 C5 C30 121.5(4) . . ?
N2 C6 C5 120.9(4) . . ?
N2 C6 C7 107.0(4) . . ?
C5 C6 C7 132.2(4) . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 C11 126.0(5) . . ?
C6 C7 C11 126.9(5) . . ?
C7 C8 C9 108.2(5) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
N2 C9 C8 108.7(4) . . ?
N2 C9 C21 121.9(4) . . ?
C8 C9 C21 129.3(5) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 124.0(5) . . ?
C13 C12 H12 118.0 . . ?
C1 C12 H12 118.0 . . ?
C12 C13 C14 124.6(5) . . ?
C12 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?
C19 C14 C15 119.3(4) . . ?
C19 C14 C13 122.1(5) . . ?
C15 C14 C13 118.5(4) . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 118.6(5) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 C20 118.7(5) . . ?
C16 C17 C20 119.7(5) . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
N3 C20 C17 177.5(7) . . ?
C22 C21 C9 126.4(5) . . ?
C22 C21 H21 116.8 . . ?
C9 C21 H21 116.8 . . ?
C21 C22 C23 122.9(5) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C28 C23 C24 118.4(4) . . ?
C28 C23 C22 121.6(5) . . ?
C24 C23 C22 120.0(5) . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 118.7(5) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 C29 121.6(5) . . ?
C27 C26 C29 117.7(5) . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C23 121.5(5) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
N4 C29 C26 176.3(7) . . ?
C35 C30 C31 121.6(5) . . ?
C35 C30 C5 120.0(5) . . ?
C31 C30 C5 118.3(5) . . ?
C30 C31 C32 117.6(6) . . ?
C30 C31 C36 122.0(5) . . ?
C32 C31 C36 120.4(6) . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 C37 120.7(7) . . ?
C32 C33 C37 119.2(7) . . ?
C33 C34 C35 121.8(7) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C30 C35 C34 118.5(6) . . ?
C30 C35 C38 122.8(5) . . ?
C34 C35 C38 118.7(6) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 C40 108.8(4) . . ?
N5 C39 C50 119.7(4) . . ?
C40 C39 C50 131.5(5) . . ?
C41 C40 C39 108.4(5) . . ?
C41 C40 H40 125.8 . . ?
C39 C40 H40 125.8 . . ?
C40 C41 C42 107.0(4) . . ?
C40 C41 C48 125.2(5) . . ?
C42 C41 C48 127.9(5) . . ?
C43 C42 N5 120.1(4) . . ?
C43 C42 C41 132.4(4) . . ?
N5 C42 C41 107.5(4) . . ?
C42 C43 C44 121.2(4) . . ?
C42 C43 C68 121.7(4) . . ?
C44 C43 C68 117.1(4) . . ?
N6 C44 C43 120.0(5) . . ?
N6 C44 C45 107.6(4) . . ?
C43 C44 C45 132.4(4) . . ?
C46 C45 C44 106.2(4) . . ?
C46 C45 C49 124.9(5) . . ?
C44 C45 C49 128.9(5) . . ?
C45 C46 C47 108.5(5) . . ?
C45 C46 H46 125.8 . . ?
C47 C46 H46 125.8 . . ?
N6 C47 C46 109.4(4) . . ?
N6 C47 C59 120.9(5) . . ?
C46 C47 C59 129.7(5) . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C39 126.7(5) . . ?
C51 C50 H50 116.6 . . ?
C39 C50 H50 116.6 . . ?
C50 C51 C52 121.9(5) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
C57 C52 C53 119.1(5) . . ?
C57 C52 C51 120.8(5) . . ?
C53 C52 C51 120.1(5) . . ?
C54 C53 C52 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C55 C54 C53 118.2(5) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
C56 C55 C54 122.1(5) . . ?
C56 C55 C58 120.6(5) . . ?
C54 C55 C58 117.2(5) . . ?
C55 C56 C57 118.8(5) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 H56 120.6 . . ?
C52 C57 C56 120.8(5) . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
N7 C58 C55 177.7(7) . . ?
C60 C59 C47 124.6(5) . . ?
C60 C59 H59 117.7 . . ?
C47 C59 H59 117.7 . . ?
C59 C60 C61 123.1(5) . . ?
C59 C60 H60 118.4 . . ?
C61 C60 H60 118.4 . . ?
C66 C61 C62 119.1(5) . . ?
C66 C61 C60 121.0(5) . . ?
C62 C61 C60 119.7(5) . . ?
C65 C66 C61 121.0(5) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?
C66 C65 C64 119.4(5) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C65 C64 C63 120.3(5) . . ?
C65 C64 C67 118.5(5) . . ?
C63 C64 C67 121.0(5) . . ?
C62 C63 C64 119.8(5) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C63 C62 C61 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
N8 C67 C64 177.5(7) . . ?
C69 C68 C73 121.5(4) . . ?
C69 C68 C43 120.0(5) . . ?
C73 C68 C43 118.3(4) . . ?
C72 C73 C68 117.4(5) . . ?
C72 C73 C76 121.8(5) . . ?
C68 C73 C76 120.8(5) . . ?
C71 C72 C73 122.3(6) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 H72 118.8 . . ?
C70 C71 C72 118.2(5) . . ?
C70 C71 C75 121.3(7) . . ?
C72 C71 C75 120.5(7) . . ?
C71 C70 C69 122.8(6) . . ?
C71 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
C68 C69 C70 117.6(6) . . ?
C68 C69 C74 121.6(5) . . ?
C70 C69 C74 120.8(5) . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O1 C77 H77A 109.5 . . ?
O1 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O1 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C1 N1 C4 108.6(4) . . ?
C1 N1 B1 125.8(4) . . ?
C4 N1 B1 125.3(4) . . ?
C9 N2 C6 109.1(4) . . ?
C9 N2 B1 126.3(4) . . ?
C6 N2 B1 124.5(4) . . ?
C20 N3 Ag1 175.3(5) . . ?
C29 N4 Ag2 164.1(6) . . ?
C39 N5 C42 108.3(4) . . ?
C39 N5 B2 126.7(4) . . ?
C42 N5 B2 124.9(4) . . ?
C47 N6 C44 108.3(4) . . ?
C47 N6 B2 126.2(4) . . ?
C44 N6 B2 125.1(4) . . ?
C58 N7 Ag1 171.3(6) . . ?
C67 N8 Ag2 168.8(5) . . ?
N3 Ag1 N7 164.6(2) . . ?
N4 Ag2 N8 159.4(2) . . ?
N4 Ag2 O1 101.35(16) . 1_545 ?
N8 Ag2 O1 87.74(17) . 1_545 ?
F1 B1 F2 107.8(4) . . ?
F1 B1 N1 111.6(4) . . ?
F2 B1 N1 109.5(4) . . ?
F1 B1 N2 111.2(4) . . ?
F2 B1 N2 109.1(4) . . ?
N1 B1 N2 107.7(4) . . ?
F4 B2 F3 107.4(4) . . ?
F4 B2 N6 111.1(4) . . ?
F3 B2 N6 109.6(5) . . ?
F4 B2 N5 111.0(5) . . ?
F3 B2 N5 109.7(4) . . ?
N6 B2 N5 108.0(4) . . ?
C77 O1 H1 109.5 . . ?
F7 As1 F10 179.1(2) . . ?
F7 As1 F5 91.1(3) . . ?
F10 As1 F5 89.4(2) . . ?
F7 As1 F8 90.0(2) . . ?
F10 As1 F8 89.47(19) . . ?
F5 As1 F8 178.4(3) . . ?
F7 As1 F6 91.1(2) . . ?
F10 As1 F6 89.7(2) . . ?
F5 As1 F6 90.1(3) . . ?
F8 As1 F6 91.1(3) . . ?
F7 As1 F9 89.5(2) . . ?
F10 As1 F9 89.7(3) . . ?
F5 As1 F9 89.1(3) . . ?
F8 As1 F9 89.7(2) . . ?
F6 As1 F9 179.0(3) . . ?
F12 As2 F14 91.1(3) . . ?
F12 As2 F15 178.8(4) . . ?
F14 As2 F15 89.9(3) . . ?
F12 As2 F11 89.7(3) . . ?
F14 As2 F11 178.4(3) . . ?
F15 As2 F11 89.3(3) . . ?
F12 As2 F16 89.1(3) . . ?
F14 As2 F16 88.1(2) . . ?
F15 As2 F16 90.3(3) . . ?
F11 As2 F16 90.5(2) . . ?
F12 As2 F13 90.0(3) . . ?
F14 As2 F13 90.2(3) . . ?
F15 As2 F13 90.6(3) . . ?
F11 As2 F13 91.2(3) . . ?
F16 As2 F13 178.1(3) . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O2 C79 C78 110.5(8) . . ?
O2 C79 H79A 109.6 . . ?
C78 C79 H79A 109.6 . . ?
O2 C79 H79B 109.6 . . ?
C78 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
O2 C80 C81 111.3(16) . . ?
O2 C80 H80A 109.4 . . ?
C81 C80 H80A 109.4 . . ?
O2 C80 H80B 109.4 . . ?
C81 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 O2 C79 119.7(12) . . ?

_refine_diff_density_max         0.818
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1543575'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H64 Ag2 B2 Cl8 F4 N8 O8'
_chemical_formula_weight         1838.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2626(5)
_cell_length_b                   19.2729(10)
_cell_length_c                   21.5355(11)
_cell_angle_alpha                112.493(2)
_cell_angle_beta                 91.099(2)
_cell_angle_gamma                92.320(2)
_cell_volume                     3929.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      22.19

_exptl_crystal_description       rod
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.841
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116798
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.806
_diffrn_reflns_theta_max         30.267
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             21506
_reflns_number_gt                10405
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+1.0434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21506
_refine_ls_number_parameters     1036
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.2037
_refine_ls_wR_factor_gt          0.1677
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8933(4) 0.7841(2) 0.98752(18) 0.0282(9) Uani 1 1 d . . . . .
C2 C 0.8890(4) 0.8196(2) 1.05811(19) 0.0307(9) Uani 1 1 d . . . . .
H2 H 0.817698 0.816113 1.084408 0.037 Uiso 1 1 calc R U . . .
C3 C 1.0049(4) 0.8601(2) 1.08259(19) 0.0290(9) Uani 1 1 d . . . . .
C4 C 1.0830(4) 0.8487(2) 1.02600(18) 0.0273(9) Uani 1 1 d . . . . .
C5 C 1.2118(4) 0.8733(2) 1.02162(18) 0.0272(9) Uani 1 1 d . . . . .
C6 C 1.2731(4) 0.8484(2) 0.96116(18) 0.0261(9) Uani 1 1 d . . . . .
C7 C 1.4037(4) 0.8593(2) 0.94360(19) 0.0303(9) Uani 1 1 d . . . . .
C8 C 1.4108(4) 0.8206(2) 0.8763(2) 0.0329(10) Uani 1 1 d . . . . .
H8 H 1.486448 0.817628 0.850812 0.039 Uiso 1 1 calc R U . . .
C9 C 1.2875(4) 0.7856(2) 0.85042(18) 0.0268(9) Uani 1 1 d . . . . .
C10 C 1.0346(4) 0.9081(2) 1.15450(18) 0.0346(10) Uani 1 1 d . . . . .
H10A H 1.039850 0.961079 1.160182 0.052 Uiso 1 1 calc R U . . .
H10B H 1.118151 0.894925 1.168697 0.052 Uiso 1 1 calc R U . . .
H10C H 0.965291 0.899927 1.182033 0.052 Uiso 1 1 calc R U . . .
C11 C 1.5179(4) 0.9017(3) 0.9894(2) 0.0394(11) Uani 1 1 d . . . . .
H11A H 1.547981 0.872794 1.015337 0.059 Uiso 1 1 calc R U . . .
H11B H 1.490859 0.950720 1.020325 0.059 Uiso 1 1 calc R U . . .
H11C H 1.588987 0.908954 0.962464 0.059 Uiso 1 1 calc R U . . .
C12 C 1.2767(4) 0.9323(2) 1.08313(18) 0.0256(8) Uani 1 1 d . . . . .
C13 C 1.3575(4) 0.9125(2) 1.12552(19) 0.0305(9) Uani 1 1 d . . . . .
C14 C 1.4115(4) 0.9693(3) 1.1832(2) 0.0362(10) Uani 1 1 d . . . . .
H14 H 1.467023 0.956297 1.212434 0.043 Uiso 1 1 calc R U . . .
C15 C 1.3872(4) 1.0437(3) 1.1995(2) 0.0387(11) Uani 1 1 d . . . . .
C16 C 1.3038(4) 1.0620(2) 1.15680(19) 0.0333(10) Uani 1 1 d . . . . .
H16 H 1.285121 1.113160 1.167690 0.040 Uiso 1 1 calc R U . . .
C17 C 1.2478(4) 1.0074(2) 1.09904(19) 0.0297(9) Uani 1 1 d . . . . .
C18 C 1.3847(5) 0.8324(3) 1.1114(2) 0.0446(11) Uani 1 1 d . . . . .
H18A H 1.311463 0.808480 1.125674 0.067 Uiso 1 1 calc R U . . .
H18B H 1.464621 0.830521 1.136275 0.067 Uiso 1 1 calc R U . . .
H18C H 1.395907 0.805659 1.063124 0.067 Uiso 1 1 calc R U . . .
C19 C 1.4472(5) 1.1045(3) 1.2625(2) 0.0538(14) Uani 1 1 d . . . . .
H19A H 1.426249 1.092540 1.301629 0.081 Uiso 1 1 calc R U . . .
H19B H 1.412049 1.152954 1.267907 0.081 Uiso 1 1 calc R U . . .
H19C H 1.542119 1.107515 1.258909 0.081 Uiso 1 1 calc R U . . .
C20 C 1.1559(4) 1.0296(2) 1.0556(2) 0.0403(11) Uani 1 1 d . . . . .
H20A H 1.066369 1.013453 1.060819 0.060 Uiso 1 1 calc R U . . .
H20B H 1.179005 1.005425 1.008492 0.060 Uiso 1 1 calc R U . . .
H20C H 1.162242 1.084319 1.069247 0.060 Uiso 1 1 calc R U . . .
C21 C 0.7927(4) 0.7395(2) 0.94010(19) 0.0293(9) Uani 1 1 d . . . . .
H21 H 0.806029 0.725189 0.893394 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6806(4) 0.7175(2) 0.95962(19) 0.0314(10) Uani 1 1 d . . . . .
H22 H 0.672122 0.729628 1.006405 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5696(4) 0.6762(2) 0.9146(2) 0.0297(9) Uani 1 1 d . . . . .
C24 C 0.4535(4) 0.6662(2) 0.9433(2) 0.0337(10) Uani 1 1 d . . . . .
H24 H 0.450123 0.683177 0.990809 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3436(4) 0.6323(2) 0.9041(2) 0.0348(10) Uani 1 1 d . . . . .
H25 H 0.264102 0.626796 0.924012 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3519(4) 0.6061(2) 0.8340(2) 0.0325(9) Uani 1 1 d . . . . .
C27 C 0.4682(4) 0.6130(2) 0.8050(2) 0.0347(10) Uani 1 1 d . . . . .
H27 H 0.473444 0.593414 0.757463 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5768(4) 0.6485(2) 0.84543(19) 0.0325(9) Uani 1 1 d . . . . .
H28 H 0.656424 0.653931 0.825575 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2386(4) 0.5755(2) 0.7911(2) 0.0347(10) Uani 1 1 d . . . . .
C30 C 1.2430(4) 0.7414(2) 0.78273(18) 0.0303(9) Uani 1 1 d . . . . .
H30 H 1.152137 0.728725 0.774500 0.036 Uiso 1 1 calc R U . . .
C31 C 1.3200(4) 0.7169(2) 0.73077(19) 0.0340(10) Uani 1 1 d . . . . .
H31 H 1.410970 0.729201 0.739026 0.041 Uiso 1 1 calc R U . . .
C32 C 1.2743(4) 0.6725(2) 0.66181(19) 0.0322(9) Uani 1 1 d . . . . .
C33 C 1.1433(4) 0.6588(3) 0.6434(2) 0.0402(11) Uani 1 1 d . . . . .
H33 H 1.080363 0.676845 0.676832 0.048 Uiso 1 1 calc R U . . .
C34 C 1.1019(5) 0.6195(3) 0.5775(2) 0.0416(11) Uani 1 1 d . . . . .
H34 H 1.011408 0.610071 0.565589 0.050 Uiso 1 1 calc R U . . .
C35 C 1.1936(5) 0.5940(3) 0.5290(2) 0.0430(12) Uani 1 1 d . . . . .
C36 C 1.3240(5) 0.6062(3) 0.5459(2) 0.0544(14) Uani 1 1 d . . . . .
H36 H 1.386361 0.588047 0.512118 0.065 Uiso 1 1 calc R U . . .
C37 C 1.3646(5) 0.6448(3) 0.6118(2) 0.0494(13) Uani 1 1 d . . . . .
H37 H 1.455255 0.652746 0.623381 0.059 Uiso 1 1 calc R U . . .
C38 C 1.1485(5) 0.5551(3) 0.4602(2) 0.0467(12) Uani 1 1 d . . . . .
C39 C 0.8961(5) 0.2601(2) 0.5686(2) 0.0401(11) Uani 1 1 d . . . . .
C40 C 0.7814(5) 0.2581(3) 0.5316(2) 0.0424(11) Uani 1 1 d . . . . .
H40 H 0.709520 0.288791 0.547636 0.051 Uiso 1 1 calc R U . . .
C41 C 0.7908(5) 0.2039(3) 0.4681(2) 0.0406(11) Uani 1 1 d . . . . .
C42 C 0.9152(4) 0.1735(2) 0.4663(2) 0.0375(10) Uani 1 1 d . . . . .
C43 C 0.9799(4) 0.1200(2) 0.4140(2) 0.0337(10) Uani 1 1 d . . . . .
C44 C 1.1046(4) 0.1003(2) 0.42564(19) 0.0345(10) Uani 1 1 d . . . . .
C45 C 1.1907(4) 0.0501(2) 0.3808(2) 0.0370(10) Uani 1 1 d . . . . .
C46 C 1.3034(5) 0.0558(3) 0.4179(2) 0.0404(11) Uani 1 1 d . . . . .
H46 H 1.379797 0.029649 0.401295 0.048 Uiso 1 1 calc R U . . .
C47 C 1.7111(5) 0.8945(3) 1.5165(2) 0.0395(11) Uani 1 1 d . . . . .
C48 C 0.6858(5) 0.1835(3) 0.4129(2) 0.0515(13) Uani 1 1 d . . . . .
H48A H 0.650335 0.132221 0.402867 0.077 Uiso 1 1 calc R U . . .
H48B H 0.723296 0.186397 0.372401 0.077 Uiso 1 1 calc R U . . .
H48C H 0.615763 0.218665 0.427674 0.077 Uiso 1 1 calc R U . . .
C49 C 1.1673(5) 0.0017(3) 0.3091(2) 0.0419(11) Uani 1 1 d . . . . .
H49A H 1.242380 -0.029244 0.292699 0.063 Uiso 1 1 calc R U . . .
H49B H 1.155117 0.033114 0.283035 0.063 Uiso 1 1 calc R U . . .
H49C H 1.088756 -0.031030 0.303862 0.063 Uiso 1 1 calc R U . . .
C50 C 0.9186(4) 0.0885(2) 0.34479(19) 0.0332(10) Uani 1 1 d . . . . .
C51 C 0.8295(4) 0.0269(2) 0.3249(2) 0.0363(10) Uani 1 1 d . . . . .
C52 C 0.7738(4) 0.0015(3) 0.2603(2) 0.0396(11) Uani 1 1 d . . . . .
H52 H 0.714187 -0.041104 0.245999 0.047 Uiso 1 1 calc R U . . .
C53 C 0.8018(4) 0.0358(3) 0.2160(2) 0.0399(11) Uani 1 1 d . . . . .
C54 C 0.8929(4) 0.0961(3) 0.2370(2) 0.0398(11) Uani 1 1 d . . . . .
H54 H 0.914591 0.119493 0.206665 0.048 Uiso 1 1 calc R U . . .
C55 C 0.9537(4) 0.1237(2) 0.3008(2) 0.0370(10) Uani 1 1 d . . . . .
C56 C 0.7931(6) -0.0129(3) 0.3703(2) 0.0544(14) Uani 1 1 d . . . . .
H56A H 0.749873 -0.061874 0.343638 0.082 Uiso 1 1 calc R U . . .
H56B H 0.733734 0.017445 0.403954 0.082 Uiso 1 1 calc R U . . .
H56C H 0.872060 -0.020145 0.392960 0.082 Uiso 1 1 calc R U . . .
C57 C 0.7421(5) 0.0077(3) 0.1462(2) 0.0556(14) Uani 1 1 d . . . . .
H57A H 0.714348 0.050434 0.136035 0.083 Uiso 1 1 calc R U . . .
H57B H 0.666252 -0.026254 0.142906 0.083 Uiso 1 1 calc R U . . .
H57C H 0.806512 -0.019363 0.113941 0.083 Uiso 1 1 calc R U . . .
C58 C 1.0547(5) 0.1859(3) 0.3199(3) 0.0530(13) Uani 1 1 d . . . . .
H58A H 1.031183 0.226284 0.361671 0.079 Uiso 1 1 calc R U . . .
H58B H 1.060711 0.205200 0.284048 0.079 Uiso 1 1 calc R U . . .
H58C H 1.139103 0.167360 0.326829 0.079 Uiso 1 1 calc R U . . .
C59 C 0.9344(5) 0.3076(2) 0.6371(2) 0.0422(11) Uani 1 1 d . . . . .
H59 H 1.015141 0.299897 0.655223 0.051 Uiso 1 1 calc R U . . .
C60 C 0.8604(5) 0.3622(2) 0.6764(2) 0.0423(11) Uani 1 1 d . . . . .
H60 H 0.778031 0.367290 0.658147 0.051 Uiso 1 1 calc R U . . .
C61 C 0.8960(4) 0.4139(2) 0.7444(2) 0.0360(10) Uani 1 1 d . . . . .
C62 C 0.8254(4) 0.4779(2) 0.7720(2) 0.0398(11) Uani 1 1 d . . . . .
H62 H 0.754522 0.485637 0.746809 0.048 Uiso 1 1 calc R U . . .
C63 C 0.8570(4) 0.5302(2) 0.8356(2) 0.0415(11) Uani 1 1 d . . . . .
H63 H 0.808649 0.574113 0.853785 0.050 Uiso 1 1 calc R U . . .
C64 C 0.9582(4) 0.5190(2) 0.8727(2) 0.0366(10) Uani 1 1 d . . . . .
C65 C 1.0312(5) 0.4552(2) 0.8465(2) 0.0384(10) Uani 1 1 d . . . . .
H65 H 1.101092 0.447476 0.872386 0.046 Uiso 1 1 calc R U . . .
C66 C 1.0005(5) 0.4039(2) 0.7830(2) 0.0409(11) Uani 1 1 d . . . . .
H66 H 1.050550 0.360802 0.764560 0.049 Uiso 1 1 calc R U . . .
C67 C 0.9848(4) 0.5744(3) 0.9394(2) 0.0406(11) Uani 1 1 d . . . . .
C68 C 1.6243(5) 0.8702(3) 1.4585(2) 0.0429(11) Uani 1 1 d . . . . .
H68 H 1.656977 0.838022 1.416947 0.052 Uiso 1 1 calc R U . . .
C69 C 1.5008(5) 0.8894(3) 1.4586(2) 0.0452(12) Uani 1 1 d . . . . .
H69 H 1.468493 0.922655 1.499807 0.054 Uiso 1 1 calc R U . . .
C70 C 1.4114(4) 0.8625(3) 1.3992(2) 0.0422(11) Uani 1 1 d . . . . .
C71 C 1.2823(4) 0.8775(3) 1.4063(2) 0.0416(11) Uani 1 1 d . . . . .
H71 H 1.252562 0.906602 1.449599 0.050 Uiso 1 1 calc R U . . .
C72 C 1.1942(5) 0.8517(3) 1.3523(2) 0.0435(11) Uani 1 1 d . . . . .
H72 H 1.104838 0.862952 1.357965 0.052 Uiso 1 1 calc R U . . .
C73 C 1.2386(5) 0.8091(3) 1.2898(2) 0.0421(11) Uani 1 1 d . . . . .
C74 C 1.3689(5) 0.7931(3) 1.2810(2) 0.0550(14) Uani 1 1 d . . . . .
H74 H 1.397846 0.763196 1.237759 0.066 Uiso 1 1 calc R U . . .
C75 C 1.4558(5) 0.8203(3) 1.3346(2) 0.0542(14) Uani 1 1 d . . . . .
H75 H 1.545711 0.810830 1.328509 0.065 Uiso 1 1 calc R U . . .
C76 C 1.1494(5) 0.7798(3) 1.2322(2) 0.0413(11) Uani 1 1 d . . . . .
N1 N 1.0115(3) 0.80129(17) 0.96909(15) 0.0265(7) Uani 1 1 d . . . . .
N2 N 1.2049(3) 0.80156(18) 0.90198(14) 0.0275(7) Uani 1 1 d . . . . .
N3 N 0.1505(4) 0.5531(2) 0.75564(19) 0.0429(9) Uani 1 1 d . . . . .
N4 N 1.1085(4) 0.5256(2) 0.40687(19) 0.0545(11) Uani 1 1 d . . . . .
N5 N 0.9761(4) 0.20814(19) 0.52925(16) 0.0366(8) Uani 1 1 d . . . . .
N6 N 1.1666(4) 0.1325(2) 0.48776(16) 0.0372(9) Uani 1 1 d . . . . .
N7 N 1.0024(4) 0.6196(2) 0.99173(19) 0.0495(10) Uani 1 1 d . . . . .
N8 N 1.0837(4) 0.7573(2) 1.1855(2) 0.0493(10) Uani 1 1 d . . . . .
O1 O -0.1529(4) 0.6443(3) 0.7306(2) 0.0895(15) Uani 1 1 d . . . . .
O2 O -0.2124(5) 0.6463(3) 0.6294(2) 0.1007(17) Uani 1 1 d . . . . .
O3 O -0.3305(4) 0.7115(3) 0.7234(2) 0.0803(13) Uani 1 1 d . . . . .
O4 O -0.3451(4) 0.5820(3) 0.6767(2) 0.0924(15) Uani 1 1 d . . . . .
O5 O 0.7248(5) 0.7959(2) 1.1784(2) 0.1001(18) Uani 1 1 d . . . . .
O6 O 0.768(2) 0.6749(9) 1.1128(11) 0.090(7) Uani 0.59(3) 1 d . . P A 1
O7 O 0.715(3) 0.7056(11) 1.2216(8) 0.143(7) Uani 0.59(3) 1 d . . P A 1
O8 O 0.5567(10) 0.7038(7) 1.1422(15) 0.111(7) Uani 0.59(3) 1 d . . P A 1
O6B O 0.783(3) 0.6710(17) 1.1340(19) 0.100(10) Uani 0.41(3) 1 d . . P A 2
O7B O 0.637(2) 0.7087(9) 1.2154(9) 0.073(7) Uani 0.41(3) 1 d . . P A 2
O8B O 0.592(3) 0.7028(12) 1.1086(12) 0.087(7) Uani 0.41(3) 1 d . . P A 2
F1 F 1.0522(2) 0.69569(12) 0.86936(11) 0.0368(6) Uani 1 1 d . . . . .
F2 F 0.9878(2) 0.80071(14) 0.85787(11) 0.0389(6) Uani 1 1 d . . . . .
F3 F 1.1923(3) 0.25518(16) 0.57530(15) 0.0680(9) Uani 1 1 d . . . . .
F4 F 1.0988(3) 0.16268(19) 0.59999(13) 0.0625(8) Uani 1 1 d . . . . .
Cl1 Cl -0.26303(12) 0.64575(9) 0.68898(7) 0.0559(4) Uani 1 1 d . . . . .
Cl2 Cl 0.68697(13) 0.72106(8) 1.16297(7) 0.0529(3) Uani 1 1 d . . . . .
Ag1 Ag -0.02085(4) 0.53483(2) 0.69225(2) 0.05425(14) Uani 1 1 d . . . . .
Ag2 Ag 0.97872(3) 0.71143(2) 1.08826(2) 0.04557(13) Uani 1 1 d . . . . .
B1 B 1.0612(5) 0.7732(3) 0.8966(2) 0.0302(11) Uani 1 1 d . . . . .
B2 B 1.1108(5) 0.1914(3) 0.5505(2) 0.0412(13) Uani 1 1 d . . . . .
C77 C 0.3873(5) 0.5602(3) 0.0723(3) 0.0587(14) Uani 1 1 d . . . . .
H77 H 0.456434 0.584262 0.053888 0.070 Uiso 1 1 calc R U . . .
Cl3 Cl 0.26948(15) 0.62534(9) 0.10855(9) 0.0772(5) Uani 1 1 d . . . . .
Cl4 Cl 0.45830(16) 0.53263(10) 0.13239(10) 0.0810(5) Uani 1 1 d . . . . .
Cl5 Cl 0.31569(17) 0.48143(11) 0.00650(9) 0.0951(6) Uani 1 1 d . . . . .
C78 C 0.3559(7) 0.4160(7) 0.6284(5) 0.072(3) Uani 0.733(6) 1 d . . P B 3
H78 H 0.337807 0.469212 0.656752 0.087 Uiso 0.733(6) 1 calc R U P B 3
Cl6 Cl 0.5006(17) 0.4241(9) 0.6129(6) 0.521(7) Uani 0.733(6) 1 d . . P B 3
Cl7 Cl 0.2886(18) 0.4077(9) 0.5409(6) 0.521(7) Uani 0.733(6) 1 d . . P B 3
Cl8 Cl 0.4046(17) 0.3782(9) 0.6959(6) 0.521(7) Uani 0.733(6) 1 d . . P B 3
C78B C 0.357(2) 0.3732(14) 0.5807(8) 0.072(3) Uani 0.267(6) 1 d D . P B 4
H78B H 0.308064 0.333079 0.590759 0.087 Uiso 0.267(6) 1 calc R U P B 4
Cl6B Cl 0.3864(12) 0.3109(7) 0.4971(8) 0.187(5) Uani 0.267(6) 1 d D . P B 4
Cl7B Cl 0.4627(14) 0.3895(7) 0.6438(9) 0.187(5) Uani 0.267(6) 1 d . . P B 4
Cl8B Cl 0.2186(13) 0.4299(7) 0.5940(9) 0.187(5) Uani 0.267(6) 1 d . . P B 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.351(5) . ?
C1 C2 1.411(5) . ?
C1 C21 1.437(5) . ?
C2 C3 1.373(6) . ?
C2 Ag2 2.605(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(5) . ?
C3 C10 1.487(5) . ?
C4 N1 1.389(5) . ?
C4 C5 1.404(6) . ?
C5 C6 1.378(5) . ?
C5 C12 1.498(5) . ?
C6 N2 1.401(5) . ?
C6 C7 1.429(6) . ?
C7 C8 1.359(5) . ?
C7 C11 1.508(6) . ?
C8 C9 1.408(6) . ?
C8 H8 0.9500 . ?
C9 N2 1.357(5) . ?
C9 C30 1.433(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.389(6) . ?
C12 C17 1.400(6) . ?
C13 C14 1.391(5) . ?
C13 C18 1.495(6) . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(6) . ?
C15 C19 1.513(6) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C20 1.500(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.339(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.471(6) . ?
C22 H22 0.9500 . ?
C23 C28 1.382(5) . ?
C23 C24 1.392(6) . ?
C24 C25 1.376(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(6) . ?
C26 C29 1.429(6) . ?
C27 C28 1.383(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N3 1.130(5) . ?
C30 C31 1.326(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.459(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(6) . ?
C32 C37 1.394(6) . ?
C33 C34 1.377(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(7) . ?
C35 C38 1.438(6) . ?
C36 C37 1.373(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 N4 1.129(5) . ?
C39 N5 1.356(5) . ?
C39 C40 1.399(7) . ?
C39 C59 1.444(6) . ?
C40 C41 1.375(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.421(6) . ?
C41 C48 1.513(6) . ?
C42 N5 1.384(5) . ?
C42 C43 1.402(6) . ?
C43 C44 1.395(6) . ?
C43 C50 1.493(5) . ?
C44 N6 1.371(5) . ?
C44 C45 1.426(6) . ?
C45 C46 1.370(6) . ?
C45 C49 1.476(5) . ?
C46 C47 1.384(6) 2_867 ?
C46 H46 0.9500 . ?
C47 N6 1.369(6) 2_867 ?
C47 C68 1.432(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.392(6) . ?
C50 C55 1.405(6) . ?
C51 C52 1.388(6) . ?
C51 C56 1.499(6) . ?
C52 C53 1.380(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(6) . ?
C53 C57 1.499(6) . ?
C54 C55 1.393(6) . ?
C54 H54 0.9500 . ?
C55 C58 1.478(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.344(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.451(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(6) . ?
C61 C66 1.408(7) . ?
C62 C63 1.377(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.372(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(6) . ?
C64 C67 1.436(6) . ?
C65 C66 1.368(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 N7 1.136(5) . ?
C68 C69 1.335(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.468(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.367(6) . ?
C70 C75 1.410(6) . ?
C71 C72 1.378(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.379(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(7) . ?
C73 C76 1.440(6) . ?
C74 C75 1.364(7) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 N8 1.127(6) . ?
N1 B1 1.547(5) . ?
N2 B1 1.539(6) . ?
N3 Ag1 2.138(4) . ?
N4 Ag1 2.159(4) 2_666 ?
N5 B2 1.533(7) . ?
N6 B2 1.533(6) . ?
N7 Ag2 2.180(4) . ?
N8 Ag2 2.179(4) . ?
O1 Cl1 1.438(4) . ?
O1 Ag1 2.431(4) . ?
O2 Cl1 1.396(4) . ?
O3 Cl1 1.416(4) . ?
O4 Cl1 1.395(4) . ?
O5 Cl2 1.388(4) . ?
O6 Cl2 1.419(19) . ?
O6 Ag2 2.38(2) . ?
O7 Cl2 1.430(14) . ?
O8 Cl2 1.387(13) . ?
O6B Cl2 1.39(3) . ?
O6B Ag2 2.48(3) . ?
O7B Cl2 1.345(13) . ?
O8B Cl2 1.433(15) . ?
F1 B1 1.378(5) . ?
F2 B1 1.376(5) . ?
F3 B2 1.377(6) . ?
F4 B2 1.380(6) . ?
C77 Cl4 1.735(6) . ?
C77 Cl3 1.748(5) . ?
C77 Cl5 1.755(6) . ?
C77 H77 1.0000 . ?
C78 Cl6 1.543(17) . ?
C78 Cl8 1.925(15) . ?
C78 Cl7 1.939(15) . ?
C78 H78 1.0000 . ?
C78B Cl7B 1.64(3) . ?
C78B Cl6B 1.780(10) . ?
C78B Cl8B 1.79(3) . ?
C78B H78B 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.0(3) . . ?
N1 C1 C21 123.1(3) . . ?
C2 C1 C21 128.9(4) . . ?
C3 C2 C1 108.8(3) . . ?
C3 C2 Ag2 88.6(3) . . ?
C1 C2 Ag2 98.0(3) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Ag2 C2 H2 84.4 . . ?
C2 C3 C4 106.4(3) . . ?
C2 C3 C10 124.6(4) . . ?
C4 C3 C10 128.9(4) . . ?
N1 C4 C5 121.1(3) . . ?
N1 C4 C3 107.7(3) . . ?
C5 C4 C3 131.1(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 C12 120.9(3) . . ?
C4 C5 C12 118.1(3) . . ?
C5 C6 N2 120.4(3) . . ?
C5 C6 C7 132.4(3) . . ?
N2 C6 C7 107.2(3) . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 C11 124.4(4) . . ?
C6 C7 C11 128.3(3) . . ?
C7 C8 C9 108.8(4) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
N2 C9 C8 108.6(3) . . ?
N2 C9 C30 120.9(4) . . ?
C8 C9 C30 130.5(3) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 120.8(3) . . ?
C13 C12 C5 120.7(4) . . ?
C17 C12 C5 118.4(4) . . ?
C12 C13 C14 118.4(4) . . ?
C12 C13 C18 121.8(4) . . ?
C14 C13 C18 119.8(4) . . ?
C15 C14 C13 122.2(4) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 118.3(4) . . ?
C14 C15 C19 121.3(4) . . ?
C16 C15 C19 120.4(4) . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C12 118.9(4) . . ?
C16 C17 C20 119.5(4) . . ?
C12 C17 C20 121.6(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C1 122.1(4) . . ?
C22 C21 H21 118.9 . . ?
C1 C21 H21 118.9 . . ?
C21 C22 C23 125.4(4) . . ?
C21 C22 H22 117.3 . . ?
C23 C22 H22 117.3 . . ?
C28 C23 C24 119.5(4) . . ?
C28 C23 C22 122.1(4) . . ?
C24 C23 C22 118.4(4) . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 118.3(4) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 C29 118.4(4) . . ?
C25 C26 C29 120.7(4) . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 120.1(4) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N3 C29 C26 177.1(5) . . ?
C31 C30 C9 124.4(4) . . ?
C31 C30 H30 117.8 . . ?
C9 C30 H30 117.8 . . ?
C30 C31 C32 124.3(4) . . ?
C30 C31 H31 117.8 . . ?
C32 C31 H31 117.8 . . ?
C33 C32 C37 118.1(4) . . ?
C33 C32 C31 122.2(4) . . ?
C37 C32 C31 119.6(4) . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 119.0(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 C38 121.0(4) . . ?
C34 C35 C38 118.3(4) . . ?
C35 C36 C37 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C32 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
N4 C38 C35 177.3(6) . . ?
N5 C39 C40 109.2(4) . . ?
N5 C39 C59 121.2(4) . . ?
C40 C39 C59 129.6(4) . . ?
C41 C40 C39 108.1(4) . . ?
C41 C40 H40 126.0 . . ?
C39 C40 H40 126.0 . . ?
C40 C41 C42 106.6(4) . . ?
C40 C41 C48 124.6(4) . . ?
C42 C41 C48 128.8(4) . . ?
N5 C42 C43 120.1(4) . . ?
N5 C42 C41 108.2(4) . . ?
C43 C42 C41 131.7(4) . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 C50 120.1(4) . . ?
C42 C43 C50 119.6(4) . . ?
N6 C44 C43 121.1(4) . . ?
N6 C44 C45 108.3(4) . . ?
C43 C44 C45 130.5(4) . . ?
C46 C45 C44 105.7(4) . . ?
C46 C45 C49 125.8(4) . . ?
C44 C45 C49 128.5(4) . . ?
C45 C46 C47 109.6(4) . 2_867 ?
C45 C46 H46 125.2 . . ?
C47 C46 H46 125.2 2_867 . ?
N6 C47 C46 108.1(4) 2_867 2_867 ?
N6 C47 C68 120.4(4) 2_867 . ?
C46 C47 C68 131.6(4) 2_867 . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 121.4(4) . . ?
C51 C50 C43 121.1(4) . . ?
C55 C50 C43 117.5(4) . . ?
C52 C51 C50 118.2(4) . . ?
C52 C51 C56 119.4(4) . . ?
C50 C51 C56 122.4(4) . . ?
C53 C52 C51 122.5(4) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C54 117.8(4) . . ?
C52 C53 C57 122.2(4) . . ?
C54 C53 C57 119.9(4) . . ?
C53 C54 C55 122.6(4) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
C54 C55 C50 117.5(4) . . ?
C54 C55 C58 120.8(4) . . ?
C50 C55 C58 121.7(4) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C39 122.7(5) . . ?
C60 C59 H59 118.6 . . ?
C39 C59 H59 118.6 . . ?
C59 C60 C61 125.4(5) . . ?
C59 C60 H60 117.3 . . ?
C61 C60 H60 117.3 . . ?
C62 C61 C66 118.4(4) . . ?
C62 C61 C60 118.0(4) . . ?
C66 C61 C60 123.6(4) . . ?
C63 C62 C61 120.7(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.0(4) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.7(4) . . ?
C63 C64 C67 117.8(4) . . ?
C65 C64 C67 121.5(4) . . ?
C66 C65 C64 118.9(4) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
C65 C66 C61 121.2(4) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
N7 C67 C64 177.6(5) . . ?
C69 C68 C47 124.8(4) . . ?
C69 C68 H68 117.6 . . ?
C47 C68 H68 117.6 . . ?
C68 C69 C70 124.4(4) . . ?
C68 C69 H69 117.8 . . ?
C70 C69 H69 117.8 . . ?
C71 C70 C75 119.0(4) . . ?
C71 C70 C69 119.7(4) . . ?
C75 C70 C69 121.3(4) . . ?
C70 C71 C72 121.8(4) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C71 C72 C73 118.5(4) . . ?
C71 C72 H72 120.8 . . ?
C73 C72 H72 120.8 . . ?
C72 C73 C74 121.0(4) . . ?
C72 C73 C76 120.3(4) . . ?
C74 C73 C76 118.7(4) . . ?
C75 C74 C73 120.0(5) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C70 119.7(5) . . ?
C74 C75 H75 120.1 . . ?
C70 C75 H75 120.1 . . ?
N8 C76 C73 177.0(5) . . ?
C1 N1 C4 109.0(3) . . ?
C1 N1 B1 126.2(3) . . ?
C4 N1 B1 124.8(3) . . ?
C9 N2 C6 108.2(3) . . ?
C9 N2 B1 126.1(3) . . ?
C6 N2 B1 125.7(3) . . ?
C29 N3 Ag1 168.0(4) . . ?
C38 N4 Ag1 175.7(4) . 2_666 ?
C39 N5 C42 107.9(4) . . ?
C39 N5 B2 126.0(4) . . ?
C42 N5 B2 126.1(3) . . ?
C47 N6 C44 108.3(3) 2_867 . ?
C47 N6 B2 125.8(4) 2_867 . ?
C44 N6 B2 125.8(4) . . ?
C67 N7 Ag2 163.9(4) . . ?
C76 N8 Ag2 172.9(4) . . ?
Cl1 O1 Ag1 118.3(2) . . ?
Cl2 O6 Ag2 125.6(9) . . ?
Cl2 O6B Ag2 120.6(19) . . ?
O4 Cl1 O2 111.2(3) . . ?
O4 Cl1 O3 109.9(3) . . ?
O2 Cl1 O3 111.7(3) . . ?
O4 Cl1 O1 109.2(3) . . ?
O2 Cl1 O1 106.2(3) . . ?
O3 Cl1 O1 108.4(3) . . ?
O7B Cl2 O5 113.0(7) . . ?
O8 Cl2 O5 113.4(7) . . ?
O7B Cl2 O6B 110.6(16) . . ?
O5 Cl2 O6B 114.3(14) . . ?
O8 Cl2 O6 110.2(10) . . ?
O5 Cl2 O6 109.1(9) . . ?
O8 Cl2 O7 111.2(9) . . ?
O5 Cl2 O7 107.0(10) . . ?
O6 Cl2 O7 105.6(12) . . ?
O7B Cl2 O8B 111.4(9) . . ?
O5 Cl2 O8B 104.7(9) . . ?
O6B Cl2 O8B 102.0(16) . . ?
N3 Ag1 N4 145.82(16) . 2_666 ?
N3 Ag1 O1 110.84(14) . . ?
N4 Ag1 O1 100.31(16) 2_666 . ?
N8 Ag2 N7 136.29(16) . . ?
N8 Ag2 O6 104.2(6) . . ?
N7 Ag2 O6 99.0(4) . . ?
N8 Ag2 O6B 93.5(9) . . ?
N7 Ag2 O6B 104.2(8) . . ?
N8 Ag2 C2 110.28(14) . . ?
N7 Ag2 C2 104.97(14) . . ?
O6 Ag2 C2 92.6(6) . . ?
O6B Ag2 C2 101.2(7) . . ?
F2 B1 F1 109.8(3) . . ?
F2 B1 N2 110.9(3) . . ?
F1 B1 N2 110.0(4) . . ?
F2 B1 N1 110.1(4) . . ?
F1 B1 N1 109.1(3) . . ?
N2 B1 N1 106.9(3) . . ?
F3 B2 F4 108.2(4) . . ?
F3 B2 N5 111.5(4) . . ?
F4 B2 N5 110.1(4) . . ?
F3 B2 N6 110.6(4) . . ?
F4 B2 N6 109.8(4) . . ?
N5 B2 N6 106.6(3) . . ?
Cl4 C77 Cl3 110.2(3) . . ?
Cl4 C77 Cl5 109.8(3) . . ?
Cl3 C77 Cl5 110.0(3) . . ?
Cl4 C77 H77 109.0 . . ?
Cl3 C77 H77 109.0 . . ?
Cl5 C77 H77 109.0 . . ?
Cl6 C78 Cl8 90.7(8) . . ?
Cl6 C78 Cl7 95.1(7) . . ?
Cl8 C78 Cl7 155.0(9) . . ?
Cl6 C78 H78 101.3 . . ?
Cl8 C78 H78 101.3 . . ?
Cl7 C78 H78 101.3 . . ?
Cl7B C78B Cl6B 122.8(16) . . ?
Cl7B C78B Cl8B 118.5(12) . . ?
Cl6B C78B Cl8B 118.1(14) . . ?
Cl7B C78B H78B 92.6 . . ?
Cl6B C78B H78B 92.6 . . ?
Cl8B C78B H78B 92.6 . . ?

_refine_diff_density_max         2.151
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1543573'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H31 B F2 N4'
_chemical_formula_weight         592.48

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   8.0763(4)
_cell_length_b                   18.6613(11)
_cell_length_c                   10.3428(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.980(2)
_cell_angle_gamma                90
_cell_volume                     1557.88(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      29.82


_exptl_crystal_description       platelet
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32037
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_max         30.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4407
_reflns_number_gt                2920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+1.3048P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4407
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4459(2) 0.61416(11) 0.7160(2) 0.0317(5) Uani 1 1 d . . . . .
C2 C 0.5226(3) 0.57038(11) 0.8113(2) 0.0347(5) Uani 1 1 d . . . . .
H2 H 0.5297 0.5196 0.8083 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5854(2) 0.61291(11) 0.9091(2) 0.0317(5) Uani 1 1 d . . . . .
C4 C 0.5487(2) 0.68505(11) 0.87223(18) 0.0282(4) Uani 1 1 d . . . . .
C5 C 0.5900(3) 0.7500 0.9319(3) 0.0282(6) Uani 1 2 d S T P . .
C6 C 0.6733(3) 0.58669(12) 1.0302(2) 0.0423(6) Uani 1 1 d . . . . .
H6A H 0.6804 0.5343 1.0280 0.063 Uiso 1 1 calc R U . . .
H6B H 0.6117 0.6016 1.1056 0.063 Uiso 1 1 calc R U . . .
H6C H 0.7851 0.6070 1.0359 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6856(3) 0.7500 1.0578(3) 0.0286(6) Uani 1 2 d S T P . .
C8 C 0.6050(4) 0.7500 1.1745(3) 0.0352(7) Uani 1 2 d S T P . .
C9 C 0.6980(4) 0.7500 1.2896(3) 0.0396(7) Uani 1 2 d S T P . .
H9 H 0.6429 0.7500 1.3693 0.048 Uiso 1 2 calc R U P . .
C10 C 0.8704(4) 0.7500 1.2911(3) 0.0375(7) Uani 1 2 d S T P . .
C11 C 0.9478(4) 0.7500 1.1739(3) 0.0360(7) Uani 1 2 d S T P . .
H11 H 1.0654 0.7500 1.1739 0.043 Uiso 1 2 calc R U P . .
C12 C 0.8597(4) 0.7500 1.0562(3) 0.0304(6) Uani 1 2 d S T P . .
C13 C 0.4171(4) 0.7500 1.1766(4) 0.0527(10) Uani 1 2 d S T P . .
C14 C 0.9705(6) 0.7500 1.4168(4) 0.0522(10) Uani 1 2 d S T P . .
C15 C 0.9468(4) 0.7500 0.9307(3) 0.0392(7) Uani 1 2 d S T P . .
C16 C 0.3568(3) 0.59354(12) 0.5993(2) 0.0341(5) Uani 1 1 d . . . . .
H16 H 0.3195 0.6303 0.5418 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3233(3) 0.52554(12) 0.5669(2) 0.0348(5) Uani 1 1 d . . . . .
H17 H 0.3664 0.4894 0.6234 0.042 Uiso 1 1 calc R U . . .
C18 C 0.2269(3) 0.50171(11) 0.4533(2) 0.0337(5) Uani 1 1 d . . . . .
C19 C 0.1775(3) 0.43034(12) 0.4440(2) 0.0369(5) Uani 1 1 d . . . . .
H19 H 0.2120 0.3976 0.5099 0.044 Uiso 1 1 calc R U . . .
C20 C 0.0796(3) 0.40607(12) 0.3410(2) 0.0373(5) Uani 1 1 d . . . . .
H20 H 0.0453 0.3574 0.3372 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0319(3) 0.45337(12) 0.2433(2) 0.0354(5) Uani 1 1 d . . . . .
C22 C 0.0822(3) 0.52457(13) 0.2492(2) 0.0417(5) Uani 1 1 d . . . . .
H22 H 0.0504 0.5568 0.1818 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1782(3) 0.54799(12) 0.3530(2) 0.0412(5) Uani 1 1 d . . . . .
H23 H 0.2121 0.5967 0.3566 0.049 Uiso 1 1 calc R U . . .
C24 C -0.0699(3) 0.42857(13) 0.1344(2) 0.0389(5) Uani 1 1 d . . . . .
B1 B 0.3956(4) 0.7500 0.6795(3) 0.0306(7) Uani 1 2 d S T P . .
N1 N 0.4631(2) 0.68354(9) 0.75298(16) 0.0291(4) Uani 1 1 d . . . . .
N2 N -0.1489(3) 0.40893(12) 0.0479(2) 0.0494(5) Uani 1 1 d . . . . .
F1 F 0.2241(2) 0.7500 0.67459(18) 0.0435(5) Uani 1 2 d S T P . .
F2 F 0.4508(3) 0.7500 0.55339(17) 0.0509(5) Uani 1 2 d S T P . .
H13A H 0.374(5) 0.7500 1.269(4) 0.059(11) Uiso 1 2 d S . P . .
H13B H 0.372(4) 0.7057(16) 1.131(3) 0.075(10) Uiso 1 1 d . . . . .
H14A H 1.041(4) 0.7065(17) 1.429(3) 0.083(10) Uiso 1 1 d . . . . .
H14B H 0.903(6) 0.7500 1.489(5) 0.082(16) Uiso 1 2 d S . P . .
H15A H 1.065(5) 0.7500 0.943(4) 0.055(11) Uiso 1 2 d S . P . .
H15B H 0.914(3) 0.7072(14) 0.876(2) 0.056(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.356(3) . ?
C1 C2 1.407(3) . ?
C1 C16 1.437(3) . ?
C2 C3 1.369(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(3) . ?
C3 C6 1.500(3) . ?
C4 N1 1.393(2) . ?
C4 C5 1.395(2) . ?
C5 C4 1.395(2) 4_575 ?
C5 C7 1.491(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.392(4) . ?
C7 C12 1.407(4) . ?
C8 C9 1.385(4) . ?
C8 C13 1.518(5) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 C14 1.507(4) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.497(5) . ?
C13 H13A 1.03(4) . ?
C13 H13B 1.01(3) . ?
C14 H14A 0.99(3) . ?
C14 H14B 0.94(5) . ?
C15 H15A 0.96(4) . ?
C15 H15B 1.01(3) . ?
C16 C17 1.337(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.456(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(3) . ?
C18 C23 1.396(3) . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C24 1.447(3) . ?
C22 C23 1.374(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N2 1.141(3) . ?
B1 F1 1.384(4) . ?
B1 F2 1.393(4) . ?
B1 N1 1.544(2) 4_575 ?
B1 N1 1.544(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.57(18) . . ?
N1 C1 C16 122.43(19) . . ?
C2 C1 C16 128.96(19) . . ?
C3 C2 C1 108.89(18) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
C2 C3 C4 106.32(18) . . ?
C2 C3 C6 125.5(2) . . ?
C4 C3 C6 128.23(19) . . ?
N1 C4 C5 120.85(19) . . ?
N1 C4 C3 108.04(17) . . ?
C5 C4 C3 131.05(19) . . ?
C4 C5 C4 120.6(2) . 4_575 ?
C4 C5 C7 119.67(12) . . ?
C4 C5 C7 119.67(12) 4_575 . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 120.6(3) . . ?
C8 C7 C5 120.9(3) . . ?
C12 C7 C5 118.5(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C13 120.0(3) . . ?
C7 C8 C13 120.7(3) . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C14 120.7(3) . . ?
C9 C10 C14 121.1(3) . . ?
C10 C11 C12 122.4(3) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 118.1(3) . . ?
C11 C12 C15 121.2(3) . . ?
C7 C12 C15 120.7(3) . . ?
C8 C13 H13A 112(2) . . ?
C8 C13 H13B 109.6(18) . . ?
H13A C13 H13B 108(2) . . ?
C10 C14 H14A 113.2(18) . . ?
C10 C14 H14B 112(3) . . ?
H14A C14 H14B 104(2) . . ?
C12 C15 H15A 112(2) . . ?
C12 C15 H15B 111.4(15) . . ?
H15A C15 H15B 108(2) . . ?
C17 C16 C1 123.7(2) . . ?
C17 C16 H16 118.1 . . ?
C1 C16 H16 118.1 . . ?
C16 C17 C18 126.1(2) . . ?
C16 C17 H17 116.9 . . ?
C18 C17 H17 116.9 . . ?
C19 C18 C23 117.9(2) . . ?
C19 C18 C17 119.5(2) . . ?
C23 C18 C17 122.7(2) . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 C24 120.0(2) . . ?
C22 C21 C24 119.8(2) . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 121.4(2) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
N2 C24 C21 179.4(3) . . ?
F1 B1 F2 108.6(2) . . ?
F1 B1 N1 110.74(17) . 4_575 ?
F2 B1 N1 109.97(18) . 4_575 ?
F1 B1 N1 110.74(18) . . ?
F2 B1 N1 109.97(18) . . ?
N1 B1 N1 106.9(2) 4_575 . ?
C1 N1 C4 108.18(16) . . ?
C1 N1 B1 126.66(17) . . ?
C4 N1 B1 125.13(17) . . ?

_refine_diff_density_max         0.286
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1543577'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C170 H158 Ag4 As4 B4 Cl6 F32 N16 O8'
_chemical_formula_weight         4148.21

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7233(5)
_cell_length_b                   14.9725(6)
_cell_length_c                   23.8231(10)
_cell_angle_alpha                90.384(2)
_cell_angle_beta                 91.008(2)
_cell_angle_gamma                103.876(2)
_cell_volume                     4404.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      21.97

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             2084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.369
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99759
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.633
_diffrn_reflns_theta_max         30.186
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             23829
_reflns_number_gt                11955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1325P)²+8.9574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23829
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.2786
_refine_ls_wR_factor_gt          0.2291
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5845(4) 0.6859(4) 0.5824(2) 0.0325(11) Uani 1 1 d . . . . .
C2 C 0.5561(4) 0.6790(4) 0.6393(2) 0.0381(12) Uani 1 1 d . . . . .
H2 H 0.602502 0.701480 0.669510 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4494(5) 0.6341(4) 0.6432(2) 0.0376(12) Uani 1 1 d . . . . .
C4 C 0.4103(4) 0.6113(4) 0.5869(2) 0.0317(11) Uani 1 1 d . . . . .
C5 C 0.3096(4) 0.5640(4) 0.5655(2) 0.0292(11) Uani 1 1 d . . . . .
C6 C 0.2958(4) 0.5411(4) 0.5080(2) 0.0291(11) Uani 1 1 d . . . . .
C7 C 0.2075(4) 0.4837(4) 0.4774(2) 0.0329(11) Uani 1 1 d . . . . .
C8 C 0.2403(4) 0.4849(4) 0.4228(2) 0.0375(12) Uani 1 1 d . . . . .
H8 H 0.199967 0.452400 0.393043 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3440(4) 0.5427(4) 0.4190(2) 0.0318(11) Uani 1 1 d . . . . .
C10 C 0.3903(5) 0.6109(5) 0.6967(2) 0.0484(15) Uani 1 1 d . . . . .
H10A H 0.433604 0.642927 0.727361 0.073 Uiso 1 1 calc R U . . .
H10B H 0.376451 0.545760 0.702662 0.073 Uiso 1 1 calc R U . . .
H10C H 0.322897 0.628916 0.694516 0.073 Uiso 1 1 calc R U . . .
C11 C 0.1043(5) 0.4278(4) 0.4990(3) 0.0449(14) Uani 1 1 d . . . . .
H11A H 0.060376 0.396856 0.468193 0.067 Uiso 1 1 calc R U . . .
H11B H 0.066612 0.467181 0.517908 0.067 Uiso 1 1 calc R U . . .
H11C H 0.119101 0.383146 0.524749 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6851(4) 0.7306(4) 0.5570(2) 0.0370(12) Uani 1 1 d . . . . .
H12 H 0.687603 0.733075 0.518001 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7746(4) 0.7686(4) 0.5865(2) 0.0373(12) Uani 1 1 d . . . . .
H13 H 0.769564 0.763497 0.625298 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8796(4) 0.8173(4) 0.5654(2) 0.0357(12) Uani 1 1 d . . . . .
C15 C 0.9016(5) 0.8310(4) 0.5080(3) 0.0420(13) Uani 1 1 d . . . . .
H15 H 0.848496 0.806029 0.481157 0.050 Uiso 1 1 calc R U . . .
C16 C 1.0023(5) 0.8815(4) 0.4911(2) 0.0396(13) Uani 1 1 d . . . . .
H16 H 1.016863 0.890113 0.453148 0.048 Uiso 1 1 calc R U . . .
C17 C 1.0811(4) 0.9191(4) 0.5313(2) 0.0368(12) Uani 1 1 d . . . . .
C18 C 1.0596(5) 0.9049(4) 0.5879(3) 0.0406(13) Uani 1 1 d . . . . .
H18 H 1.112547 0.929795 0.614796 0.049 Uiso 1 1 calc R U . . .
C19 C 0.9602(5) 0.8541(4) 0.6041(2) 0.0412(13) Uani 1 1 d . . . . .
H19 H 0.947124 0.844373 0.642130 0.049 Uiso 1 1 calc R U . . .
C20 C 1.1843(5) 0.9755(4) 0.5159(2) 0.0406(13) Uani 1 1 d . . . . .
C21 C 0.4085(4) 0.5713(4) 0.3701(2) 0.0367(12) Uani 1 1 d . . . . .
H21 H 0.472578 0.616314 0.375066 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3827(4) 0.5376(4) 0.3184(2) 0.0381(12) Uani 1 1 d . . . . .
H22 H 0.320375 0.490603 0.313779 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4457(4) 0.5696(4) 0.2685(2) 0.0367(12) Uani 1 1 d . . . . .
C24 C 0.5366(4) 0.6430(4) 0.2694(2) 0.0375(12) Uani 1 1 d . . . . .
H24 H 0.559380 0.673519 0.303225 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5931(5) 0.6713(4) 0.2222(2) 0.0416(13) Uani 1 1 d . . . . .
H25 H 0.653939 0.720342 0.224035 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5597(5) 0.6267(4) 0.1712(2) 0.0436(14) Uani 1 1 d . . . . .
C27 C 0.4680(6) 0.5534(5) 0.1688(3) 0.0597(19) Uani 1 1 d . . . . .
H27 H 0.444230 0.524286 0.134683 0.072 Uiso 1 1 calc R U . . .
C28 C 0.4130(5) 0.5243(5) 0.2172(3) 0.0543(17) Uani 1 1 d . . . . .
H28 H 0.353545 0.474103 0.215747 0.065 Uiso 1 1 calc R U . . .
C29 C 0.6191(5) 0.6595(5) 0.1219(3) 0.0496(15) Uani 1 1 d . . . . .
C30 C 0.2120(4) 0.5409(4) 0.6025(2) 0.0306(11) Uani 1 1 d . . . . .
C31 C 0.1862(4) 0.4591(4) 0.6322(2) 0.0393(13) Uani 1 1 d . . . . .
C32 C 0.0942(5) 0.4409(5) 0.6640(2) 0.0462(15) Uani 1 1 d . . . . .
H32 H 0.075346 0.385427 0.683004 0.055 Uiso 1 1 calc R U . . .
C33 C 0.0297(4) 0.5019(5) 0.6686(2) 0.0462(15) Uani 1 1 d . . . . .
C34 C 0.0573(4) 0.5833(5) 0.6395(3) 0.0444(14) Uani 1 1 d . . . . .
H34 H 0.014707 0.625559 0.642305 0.053 Uiso 1 1 calc R U . . .
C35 C 0.1481(4) 0.6028(4) 0.6059(2) 0.0349(12) Uani 1 1 d . . . . .
C36 C 0.2540(5) 0.3885(5) 0.6282(3) 0.0587(19) Uani 1 1 d . . . . .
H36A H 0.243518 0.350718 0.660974 0.088 Uiso 1 1 calc R U . . .
H36B H 0.329052 0.419584 0.625740 0.088 Uiso 1 1 calc R U . . .
H36C H 0.232139 0.350679 0.595343 0.088 Uiso 1 1 calc R U . . .
C37 C -0.0716(5) 0.4800(6) 0.7040(3) 0.067(2) Uani 1 1 d . . . . .
H37A H -0.134601 0.463448 0.679830 0.100 Uiso 1 1 calc R U . . .
H37B H -0.074773 0.533046 0.726151 0.100 Uiso 1 1 calc R U . . .
H37C H -0.069364 0.429619 0.728355 0.100 Uiso 1 1 calc R U . . .
C38 C 0.1721(5) 0.6892(4) 0.5707(3) 0.0535(17) Uani 1 1 d . . . . .
H38A H 0.246497 0.721253 0.576279 0.080 Uiso 1 1 calc R U . . .
H38B H 0.126149 0.728239 0.581927 0.080 Uiso 1 1 calc R U . . .
H38C H 0.158681 0.672696 0.531811 0.080 Uiso 1 1 calc R U . . .
C39 C 1.8006(5) 1.2520(4) 0.0559(2) 0.0417(14) Uani 1 1 d . . . . .
C40 C 1.9109(5) 1.2979(5) 0.0553(2) 0.0476(16) Uani 1 1 d . . . . .
H40 H 1.957052 1.310598 0.086567 0.057 Uiso 1 1 calc R U . . .
C41 C 1.9393(5) 1.3208(4) 0.0011(2) 0.0434(14) Uani 1 1 d . . . . .
C42 C 1.8434(4) 1.2882(4) -0.0328(2) 0.0366(12) Uani 1 1 d . . . . .
C43 C 1.8270(4) 1.2925(4) -0.0908(2) 0.0340(12) Uani 1 1 d . . . . .
C44 C 1.7257(4) 1.2526(4) -0.1150(2) 0.0341(12) Uani 1 1 d . . . . .
C45 C 1.6882(5) 1.2463(4) -0.1716(2) 0.0382(13) Uani 1 1 d . . . . .
C46 C 1.5823(5) 1.1977(4) -0.1715(2) 0.0398(13) Uani 1 1 d . . . . .
H46 H 1.537167 1.182016 -0.202989 0.048 Uiso 1 1 calc R U . . .
C47 C 1.5532(4) 1.1754(4) -0.1157(2) 0.0384(13) Uani 1 1 d . . . . .
C48 C 2.0498(5) 1.3714(5) -0.0161(3) 0.0578(19) Uani 1 1 d . . . . .
H48A H 2.047477 1.431517 -0.028928 0.087 Uiso 1 1 calc R U . . .
H48B H 2.073887 1.338017 -0.045827 0.087 Uiso 1 1 calc R U . . .
H48C H 2.099124 1.377074 0.015442 0.087 Uiso 1 1 calc R U . . .
C49 C 1.7492(5) 1.2847(5) -0.2229(2) 0.0465(15) Uani 1 1 d . . . . .
H49A H 1.704416 1.265766 -0.255737 0.070 Uiso 1 1 calc R U . . .
H49B H 1.813630 1.262304 -0.225339 0.070 Uiso 1 1 calc R U . . .
H49C H 1.768594 1.350687 -0.220348 0.070 Uiso 1 1 calc R U . . .
C50 C 1.7369(5) 1.2193(4) 0.1043(2) 0.0451(15) Uani 1 1 d . . . . .
H50 H 1.662309 1.197852 0.099586 0.054 Uiso 1 1 calc R U . . .
C51 C 1.7807(5) 1.2186(4) 0.1556(2) 0.0435(14) Uani 1 1 d . . . . .
H51 H 1.855717 1.238325 0.158313 0.052 Uiso 1 1 calc R U . . .
C52 C 1.7254(5) 1.1908(4) 0.2076(2) 0.0452(14) Uani 1 1 d . . . . .
C53 C 1.6129(6) 1.1748(7) 0.2121(3) 0.083(3) Uani 1 1 d . . . . .
H53 H 1.570784 1.178614 0.180359 0.100 Uiso 1 1 calc R U . . .
C54 C 1.5635(6) 1.1533(7) 0.2630(3) 0.082(3) Uani 1 1 d . . . . .
H54 H 1.488516 1.141500 0.265325 0.098 Uiso 1 1 calc R U . . .
C55 C 1.6255(6) 1.1495(4) 0.3101(2) 0.0476(15) Uani 1 1 d . . . . .
C56 C 1.7350(6) 1.1670(6) 0.3070(3) 0.067(2) Uani 1 1 d . . . . .
H56 H 1.776443 1.164495 0.339211 0.081 Uiso 1 1 calc R U . . .
C57 C 1.7855(6) 1.1884(6) 0.2562(3) 0.0602(19) Uani 1 1 d . . . . .
H57 H 1.860632 1.201354 0.254685 0.072 Uiso 1 1 calc R U . . .
C58 C 1.5738(6) 1.1335(5) 0.3641(3) 0.0533(17) Uani 1 1 d . . . . .
C59 C 1.4504(4) 1.1256(4) -0.0941(3) 0.0401(13) Uani 1 1 d . . . . .
H59 H 1.444927 1.117649 -0.055462 0.048 Uiso 1 1 calc R U . . .
C60 C 1.3627(4) 1.0903(4) -0.1263(2) 0.0411(13) Uani 1 1 d . . . . .
H60 H 1.368022 1.100389 -0.164702 0.049 Uiso 1 1 calc R U . . .
C61 C 1.2597(5) 1.0374(4) -0.1057(2) 0.0394(13) Uani 1 1 d . . . . .
C62 C 1.1709(5) 1.0107(5) -0.1422(3) 0.0498(16) Uani 1 1 d . . . . .
H62 H 1.178038 1.028168 -0.179605 0.060 Uiso 1 1 calc R U . . .
C63 C 1.0726(5) 0.9590(5) -0.1244(3) 0.0521(16) Uani 1 1 d . . . . .
H63 H 1.014057 0.942496 -0.149385 0.063 Uiso 1 1 calc R U . . .
C64 C 1.0619(5) 0.9322(4) -0.0693(3) 0.0470(15) Uani 1 1 d . . . . .
C65 C 1.1504(6) 0.9577(5) -0.0320(3) 0.0579(18) Uani 1 1 d . . . . .
H65 H 1.143296 0.939484 0.005288 0.069 Uiso 1 1 calc R U . . .
C66 C 1.2463(5) 1.0088(5) -0.0499(3) 0.0549(17) Uani 1 1 d . . . . .
H66 H 1.304495 1.025222 -0.024713 0.066 Uiso 1 1 calc R U . . .
C67 C 0.9647(6) 0.8752(5) -0.0484(3) 0.0596(18) Uani 1 1 d . . . . .
C68 C 1.9201(4) 1.3422(4) -0.1247(2) 0.0368(12) Uani 1 1 d . . . . .
C69 C 1.9330(5) 1.4368(4) -0.1332(2) 0.0420(14) Uani 1 1 d . . . . .
C70 C 2.0294(6) 1.4856(5) -0.1578(2) 0.0504(16) Uani 1 1 d . . . . .
H70 H 2.041077 1.548993 -0.161738 0.060 Uiso 1 1 calc R U . . .
C71 C 2.1057(5) 1.4435(5) -0.1759(2) 0.0531(17) Uani 1 1 d . . . . .
C72 C 2.0871(5) 1.3497(5) -0.1710(2) 0.0509(17) Uani 1 1 d . . . . .
H72 H 2.137682 1.320139 -0.185057 0.061 Uiso 1 1 calc R U . . .
C73 C 1.9957(5) 1.2974(4) -0.1457(2) 0.0417(14) Uani 1 1 d . . . . .
C74 C 1.8499(6) 1.4847(5) -0.1133(3) 0.0575(18) Uani 1 1 d . . . . .
H74A H 1.842023 1.477116 -0.073467 0.086 Uiso 1 1 calc R U . . .
H74B H 1.781882 1.458640 -0.131929 0.086 Uiso 1 1 calc R U . . .
H74C H 1.872554 1.548977 -0.121644 0.086 Uiso 1 1 calc R U . . .
C75 C 2.2096(6) 1.5002(7) -0.2011(3) 0.079(3) Uani 1 1 d . . . . .
H75A H 2.191970 1.540400 -0.229101 0.119 Uiso 1 1 calc R U . . .
H75B H 2.248433 1.459722 -0.218113 0.119 Uiso 1 1 calc R U . . .
H75C H 2.253881 1.536101 -0.172083 0.119 Uiso 1 1 calc R U . . .
C76 C 1.9835(6) 1.1946(5) -0.1378(3) 0.065(2) Uani 1 1 d . . . . .
H76A H 1.910485 1.162280 -0.147040 0.097 Uiso 1 1 calc R U . . .
H76B H 1.999938 1.183103 -0.099450 0.097 Uiso 1 1 calc R U . . .
H76C H 2.032452 1.173618 -0.161983 0.097 Uiso 1 1 calc R U . . .
C78 C 1.5065(8) 1.1284(7) 0.6345(4) 0.090(3) Uani 1 1 d . . . . .
H78A H 1.438836 1.129590 0.616398 0.135 Uiso 1 1 calc R U . . .
H78B H 1.524725 1.176901 0.662095 0.135 Uiso 1 1 calc R U . . .
H78C H 1.500161 1.070161 0.652444 0.135 Uiso 1 1 calc R U . . .
C79 C 1.5920(6) 1.1414(5) 0.5924(3) 0.0559(17) Uani 1 1 d . . . . .
C80 C 1.7695(8) 1.2165(8) 0.5708(4) 0.107(4) Uani 1 1 d . . . . .
H80A H 1.746526 1.240597 0.536169 0.128 Uiso 1 1 calc R U . . .
H80B H 1.790916 1.160120 0.562082 0.128 Uiso 1 1 calc R U . . .
C81 C 1.8613(8) 1.2844(7) 0.5968(5) 0.100(3) Uani 1 1 d . . . . .
H81A H 1.836367 1.313543 0.628162 0.150 Uiso 1 1 calc R U . . .
H81B H 1.891820 1.329969 0.569645 0.150 Uiso 1 1 calc R U . . .
H81C H 1.915467 1.253746 0.609367 0.150 Uiso 1 1 calc R U . . .
C82 C 0.5789(11) 0.7033(7) -0.1111(8) 0.166(8) Uani 1 1 d . . . . .
H82A H 0.618959 0.669126 -0.088830 0.250 Uiso 1 1 calc R U . . .
H82B H 0.597235 0.700032 -0.149816 0.250 Uiso 1 1 calc R U . . .
H82C H 0.502751 0.677729 -0.106893 0.250 Uiso 1 1 calc R U . . .
C83 C 0.6062(8) 0.8002(7) -0.0921(5) 0.084(3) Uani 1 1 d . . . . .
C84 C 0.6096(7) 0.9540(6) -0.1073(4) 0.078(3) Uani 1 1 d . . . . .
H84A H 0.566977 0.987590 -0.129098 0.093 Uiso 1 1 calc R U . . .
H84B H 0.591783 0.958266 -0.068065 0.093 Uiso 1 1 calc R U . . .
C85 C 0.7228(9) 0.9948(6) -0.1145(4) 0.093(3) Uani 1 1 d . . . . .
H85A H 0.764979 0.960849 -0.093447 0.139 Uiso 1 1 calc R U . . .
H85B H 0.739444 1.057414 -0.101286 0.139 Uiso 1 1 calc R U . . .
H85C H 0.739693 0.993289 -0.153549 0.139 Uiso 1 1 calc R U . . .
B1 B 0.4891(5) 0.6383(4) 0.4867(3) 0.0311(12) Uani 1 1 d . . . . .
B2 B 1.6424(5) 1.2052(5) -0.0165(3) 0.0388(15) Uani 1 1 d . . . . .
N1 N 0.4960(3) 0.6441(3) 0.55148(18) 0.0311(9) Uani 1 1 d . . . . .
N2 N 0.3774(3) 0.5765(3) 0.47090(17) 0.0295(9) Uani 1 1 d . . . . .
N3 N 1.2686(4) 1.0204(4) 0.5049(2) 0.0479(13) Uani 1 1 d . . . . .
N4 N 0.6683(5) 0.6873(4) 0.0844(2) 0.0590(15) Uani 1 1 d . . . . .
N5 N 1.7611(4) 1.2465(3) 0.00202(18) 0.0373(11) Uani 1 1 d . . . . .
N6 N 1.6402(4) 1.2090(3) -0.08165(19) 0.0348(10) Uani 1 1 d . . . . .
N7 N 1.5328(5) 1.1212(4) 0.4060(2) 0.0593(15) Uani 1 1 d . . . . .
N8 N 0.8894(5) 0.8312(5) -0.0272(3) 0.079(2) Uani 1 1 d . . . . .
O1 O 1.5817(4) 1.1018(3) 0.5471(2) 0.0626(13) Uani 1 1 d . . . . .
O2 O 1.6823(4) 1.1985(4) 0.6098(2) 0.0671(14) Uani 1 1 d . . . . .
O3 O 0.6482(5) 0.8241(6) -0.0456(3) 0.100(2) Uani 1 1 d . . . . .
O4 O 0.5824(5) 0.8571(4) -0.1253(3) 0.0827(17) Uani 1 1 d . . . . .
F1 F 0.5697(2) 0.6015(2) 0.46644(13) 0.0441(8) Uani 1 1 d . . . . .
F2 F 0.5000(3) 0.7262(2) 0.46501(14) 0.0459(8) Uani 1 1 d . . . . .
F3 F 1.6092(3) 1.1147(3) 0.00059(14) 0.0528(9) Uani 1 1 d . . . . .
F4 F 1.5767(3) 1.2561(3) 0.00504(16) 0.0590(10) Uani 1 1 d . . . . .
Ag1 Ag 1.43097(4) 1.08372(4) 0.47967(2) 0.05601(18) Uani 1 1 d . . . . .
Ag2 Ag 0.75022(5) 0.75851(6) 0.01620(3) 0.0954(3) Uani 1 1 d . . . . .
F5 F 0.6964(4) 0.7967(3) 0.3409(2) 0.0828(14) Uani 1 1 d . . . . .
F6 F 0.7369(4) 0.9600(3) 0.3561(2) 0.0796(13) Uani 1 1 d . . . . .
F7 F 0.8710(4) 0.9801(3) 0.2847(2) 0.0862(15) Uani 1 1 d . . . . .
F8 F 0.8294(5) 0.8166(5) 0.2682(3) 0.121(2) Uani 1 1 d . . . . .
F9 F 0.6843(5) 0.8965(4) 0.2644(2) 0.0965(17) Uani 1 1 d . . . . .
F10 F 0.8799(4) 0.8812(4) 0.3625(2) 0.0890(15) Uani 1 1 d . . . . .
As1 As 0.78545(7) 0.88766(5) 0.31228(3) 0.0596(2) Uani 1 1 d . . . . .
F11 F 0.1481(10) 0.3104(7) 0.2793(4) 0.199(5) Uani 1 1 d . . . . .
F12 F 0.2300(6) 0.3439(5) 0.1913(5) 0.181(4) Uani 1 1 d . . . . .
F13 F 0.1677(6) 0.1853(5) 0.1652(3) 0.131(3) Uani 1 1 d . . . . .
F14 F 0.0436(5) 0.2756(6) 0.1930(3) 0.141(3) Uani 1 1 d . . . . .
F15 F 0.0756(7) 0.1573(5) 0.2492(3) 0.151(3) Uani 1 1 d . . . . .
F16 F 0.2669(7) 0.2236(6) 0.2481(4) 0.171(4) Uani 1 1 d . . . . .
As2 As 0.15625(7) 0.25041(6) 0.22057(3) 0.0626(2) Uani 1 1 d . . . . .
C77 C 0.2192(9) 0.9976(7) 0.2913(4) 0.094(3) Uani 1 1 d . . . . .
H77 H 0.208829 1.052491 0.271948 0.113 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2574(4) 1.0243(3) 0.35981(16) 0.192(2) Uani 1 1 d . . . . .
Cl2 Cl 0.3164(3) 0.9546(2) 0.25757(15) 0.1314(12) Uani 1 1 d . . . . .
Cl3 Cl 0.1008(3) 0.9147(5) 0.2903(3) 0.207(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.352(7) . ?
C1 C2 1.409(8) . ?
C1 C12 1.440(7) . ?
C2 C3 1.368(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.432(8) . ?
C3 C10 1.491(7) . ?
C4 N1 1.388(6) . ?
C4 C5 1.393(7) . ?
C5 C6 1.407(7) . ?
C5 C30 1.509(7) . ?
C6 N2 1.385(6) . ?
C6 C7 1.426(7) . ?
C7 C8 1.372(7) . ?
C7 C11 1.480(7) . ?
C8 C9 1.399(8) . ?
C8 H8 0.9300 . ?
C9 N2 1.354(7) . ?
C9 C21 1.443(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.331(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.460(7) . ?
C13 H13 0.9300 . ?
C14 C19 1.376(8) . ?
C14 C15 1.409(8) . ?
C15 C16 1.390(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(8) . ?
C17 C20 1.436(8) . ?
C18 C19 1.374(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N3 1.156(7) . ?
C21 C22 1.333(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.465(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(8) . ?
C23 C28 1.401(8) . ?
C24 C25 1.360(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(9) . ?
C26 C29 1.432(8) . ?
C27 C28 1.377(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N4 1.124(8) . ?
C30 C35 1.374(8) . ?
C30 C31 1.390(7) . ?
C31 C32 1.378(7) . ?
C31 C36 1.519(9) . ?
C32 C33 1.373(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(9) . ?
C33 C37 1.523(8) . ?
C34 C35 1.391(7) . ?
C34 H34 0.9300 . ?
C35 C38 1.517(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N5 1.364(7) . ?
C39 C40 1.408(8) . ?
C39 C50 1.441(8) . ?
C40 C41 1.369(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.434(8) . ?
C41 C48 1.494(8) . ?
C42 N5 1.377(7) . ?
C42 C43 1.399(7) . ?
C43 C44 1.397(8) . ?
C43 C68 1.492(7) . ?
C44 N6 1.391(7) . ?
C44 C45 1.419(7) . ?
C45 C46 1.369(8) . ?
C45 C49 1.501(8) . ?
C46 C47 1.407(8) . ?
C46 H46 0.9300 . ?
C47 N6 1.353(7) . ?
C47 C59 1.446(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.337(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.448(8) . ?
C51 H51 0.9300 . ?
C52 C57 1.381(9) . ?
C52 C53 1.399(10) . ?
C53 C54 1.379(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.370(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.359(10) . ?
C55 C58 1.449(8) . ?
C56 C57 1.384(9) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 N7 1.130(8) . ?
C59 C60 1.340(8) . ?
C59 H59 0.9300 . ?
C60 C61 1.454(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.392(8) . ?
C61 C66 1.399(8) . ?
C62 C63 1.379(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.373(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.400(9) . ?
C64 C67 1.424(9) . ?
C65 C66 1.354(9) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 N8 1.152(9) . ?
C68 C73 1.396(8) . ?
C68 C69 1.402(9) . ?
C69 C70 1.409(8) . ?
C69 C74 1.494(9) . ?
C70 C71 1.352(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.374(10) . ?
C71 C75 1.525(9) . ?
C72 C73 1.385(8) . ?
C72 H72 0.9300 . ?
C73 C76 1.523(10) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C78 C79 1.472(10) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 O1 1.216(9) . ?
C79 O2 1.316(9) . ?
C80 O2 1.438(10) . ?
C80 C81 1.475(13) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.474(15) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 O3 1.234(13) . ?
C83 O4 1.253(11) . ?
C84 C85 1.437(13) . ?
C84 O4 1.468(10) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
B1 F1 1.368(7) . ?
B1 F2 1.394(7) . ?
B1 N2 1.537(7) . ?
B1 N1 1.544(7) . ?
B2 F4 1.365(8) . ?
B2 F3 1.385(8) . ?
B2 N5 1.544(8) . ?
B2 N6 1.553(7) . ?
N3 Ag1 2.155(5) . ?
N4 Ag2 2.100(6) . ?
N7 Ag1 2.194(5) . ?
N8 Ag2 2.132(6) . ?
O1 Ag1 2.444(5) . ?
O3 Ag2 2.320(7) . ?
F5 As1 1.704(5) . ?
F6 As1 1.724(5) . ?
F7 As1 1.687(5) . ?
F8 As1 1.684(6) . ?
F9 As1 1.735(5) . ?
F10 As1 1.701(5) . ?
F11 As2 1.675(9) . ?
F12 As2 1.652(7) . ?
F13 As2 1.663(6) . ?
F14 As2 1.690(6) . ?
F15 As2 1.677(6) . ?
F16 As2 1.678(6) . ?
C77 Cl3 1.707(12) . ?
C77 Cl1 1.712(10) . ?
C77 Cl2 1.731(11) . ?
C77 H77 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
N1 C1 C2 107.8(4) . . ?
N1 C1 C12 122.2(5) . . ?
C2 C1 C12 130.0(5) . . ?
C3 C2 C1 109.2(5) . . ?
C3 C2 H2 125.4 . . ?
C1 C2 H2 125.4 . . ?
C2 C3 C4 106.4(5) . . ?
C2 C3 C10 125.2(5) . . ?
C4 C3 C10 128.4(5) . . ?
N1 C4 C5 120.8(5) . . ?
N1 C4 C3 107.3(5) . . ?
C5 C4 C3 131.9(5) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 C30 121.0(5) . . ?
C6 C5 C30 118.5(4) . . ?
N2 C6 C5 120.2(5) . . ?
N2 C6 C7 108.5(4) . . ?
C5 C6 C7 131.3(5) . . ?
C8 C7 C6 105.7(5) . . ?
C8 C7 C11 125.6(5) . . ?
C6 C7 C11 128.6(5) . . ?
C7 C8 C9 109.1(5) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 H8 125.4 . . ?
N2 C9 C8 108.6(5) . . ?
N2 C9 C21 121.7(5) . . ?
C8 C9 C21 129.6(5) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 123.2(5) . . ?
C13 C12 H12 118.4 . . ?
C1 C12 H12 118.4 . . ?
C12 C13 C14 127.9(5) . . ?
C12 C13 H13 116.0 . . ?
C14 C13 H13 116.0 . . ?
C19 C14 C15 118.5(5) . . ?
C19 C14 C13 117.9(5) . . ?
C15 C14 C13 123.6(5) . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 C20 118.6(5) . . ?
C16 C17 C20 121.4(5) . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 121.5(5) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
N3 C20 C17 178.0(7) . . ?
C22 C21 C9 124.6(5) . . ?
C22 C21 H21 117.7 . . ?
C9 C21 H21 117.7 . . ?
C21 C22 C23 124.5(5) . . ?
C21 C22 H22 117.7 . . ?
C23 C22 H22 117.7 . . ?
C24 C23 C28 118.2(5) . . ?
C24 C23 C22 123.2(5) . . ?
C28 C23 C22 118.6(5) . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.8(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 119.7(5) . . ?
C25 C26 C29 118.6(6) . . ?
C27 C26 C29 121.6(6) . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 120.7(6) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
N4 C29 C26 177.5(8) . . ?
C35 C30 C31 120.5(5) . . ?
C35 C30 C5 118.1(5) . . ?
C31 C30 C5 121.4(5) . . ?
C32 C31 C30 118.6(5) . . ?
C32 C31 C36 119.8(5) . . ?
C30 C31 C36 121.6(5) . . ?
C33 C32 C31 122.1(6) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 118.5(5) . . ?
C32 C33 C37 121.1(6) . . ?
C34 C33 C37 120.4(6) . . ?
C33 C34 C35 120.8(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 119.5(5) . . ?
C30 C35 C38 120.6(5) . . ?
C34 C35 C38 119.8(5) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 C40 108.1(5) . . ?
N5 C39 C50 124.7(5) . . ?
C40 C39 C50 127.2(5) . . ?
C41 C40 C39 108.9(5) . . ?
C41 C40 H40 125.6 . . ?
C39 C40 H40 125.6 . . ?
C40 C41 C42 106.3(5) . . ?
C40 C41 C48 124.5(5) . . ?
C42 C41 C48 129.2(5) . . ?
N5 C42 C43 121.7(5) . . ?
N5 C42 C41 108.0(5) . . ?
C43 C42 C41 130.3(5) . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 C68 122.3(5) . . ?
C42 C43 C68 117.7(5) . . ?
N6 C44 C43 120.5(5) . . ?
N6 C44 C45 108.2(5) . . ?
C43 C44 C45 131.4(5) . . ?
C46 C45 C44 106.6(5) . . ?
C46 C45 C49 125.1(5) . . ?
C44 C45 C49 128.3(5) . . ?
C45 C46 C47 108.5(5) . . ?
C45 C46 H46 125.8 . . ?
C47 C46 H46 125.8 . . ?
N6 C47 C46 108.7(5) . . ?
N6 C47 C59 122.0(5) . . ?
C46 C47 C59 129.3(5) . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C39 122.6(6) . . ?
C51 C50 H50 118.7 . . ?
C39 C50 H50 118.7 . . ?
C50 C51 C52 127.8(6) . . ?
C50 C51 H51 116.1 . . ?
C52 C51 H51 116.1 . . ?
C57 C52 C53 117.7(6) . . ?
C57 C52 C51 119.3(6) . . ?
C53 C52 C51 122.6(6) . . ?
C54 C53 C52 121.1(7) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C55 C54 C53 119.6(7) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 C54 120.3(6) . . ?
C56 C55 C58 120.2(6) . . ?
C54 C55 C58 119.3(6) . . ?
C55 C56 C57 120.6(7) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C52 C57 C56 120.6(7) . . ?
C52 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
N7 C58 C55 179.4(9) . . ?
C60 C59 C47 124.0(5) . . ?
C60 C59 H59 118.0 . . ?
C47 C59 H59 118.0 . . ?
C59 C60 C61 125.0(5) . . ?
C59 C60 H60 117.5 . . ?
C61 C60 H60 117.5 . . ?
C62 C61 C66 117.5(5) . . ?
C62 C61 C60 120.1(5) . . ?
C66 C61 C60 122.3(5) . . ?
C63 C62 C61 121.7(6) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C64 C63 C62 119.4(6) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 119.9(6) . . ?
C63 C64 C67 122.6(6) . . ?
C65 C64 C67 117.4(6) . . ?
C66 C65 C64 120.2(6) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C61 121.4(6) . . ?
C65 C66 H66 119.3 . . ?
C61 C66 H66 119.3 . . ?
N8 C67 C64 174.4(8) . . ?
C73 C68 C69 120.1(5) . . ?
C73 C68 C43 121.4(5) . . ?
C69 C68 C43 118.4(5) . . ?
C68 C69 C70 117.8(6) . . ?
C68 C69 C74 120.6(5) . . ?
C70 C69 C74 121.4(6) . . ?
C71 C70 C69 122.2(6) . . ?
C71 C70 H70 118.9 . . ?
C69 C70 H70 118.9 . . ?
C70 C71 C72 118.6(6) . . ?
C70 C71 C75 119.9(7) . . ?
C72 C71 C75 121.5(7) . . ?
C71 C72 C73 122.4(6) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 H72 118.8 . . ?
C72 C73 C68 118.4(6) . . ?
C72 C73 C76 119.9(6) . . ?
C68 C73 C76 121.5(5) . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O1 C79 O2 123.6(7) . . ?
O1 C79 C78 124.0(8) . . ?
O2 C79 C78 112.4(8) . . ?
O2 C80 C81 108.2(8) . . ?
O2 C80 H80A 110.1 . . ?
C81 C80 H80A 110.1 . . ?
O2 C80 H80B 110.1 . . ?
C81 C80 H80B 110.1 . . ?
H80A C80 H80B 108.4 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O3 C83 O4 121.5(10) . . ?
O3 C83 C82 122.1(12) . . ?
O4 C83 C82 116.4(12) . . ?
C85 C84 O4 110.8(8) . . ?
C85 C84 H84A 109.5 . . ?
O4 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
O4 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
F1 B1 F2 109.2(4) . . ?
F1 B1 N2 110.4(5) . . ?
F2 B1 N2 110.5(4) . . ?
F1 B1 N1 110.3(4) . . ?
F2 B1 N1 109.5(4) . . ?
N2 B1 N1 106.9(4) . . ?
F4 B2 F3 110.2(5) . . ?
F4 B2 N5 110.2(5) . . ?
F3 B2 N5 110.4(5) . . ?
F4 B2 N6 110.1(5) . . ?
F3 B2 N6 109.8(5) . . ?
N5 B2 N6 106.0(4) . . ?
C1 N1 C4 109.3(4) . . ?
C1 N1 B1 125.5(4) . . ?
C4 N1 B1 125.1(4) . . ?
C9 N2 C6 108.1(4) . . ?
C9 N2 B1 126.1(4) . . ?
C6 N2 B1 125.7(4) . . ?
C20 N3 Ag1 170.8(5) . . ?
C29 N4 Ag2 170.5(6) . . ?
C39 N5 C42 108.7(4) . . ?
C39 N5 B2 125.7(5) . . ?
C42 N5 B2 125.5(4) . . ?
C47 N6 C44 108.0(4) . . ?
C47 N6 B2 126.1(5) . . ?
C44 N6 B2 125.8(4) . . ?
C58 N7 Ag1 170.8(6) . . ?
C67 N8 Ag2 175.6(8) . . ?
C79 O1 Ag1 127.6(5) . . ?
C79 O2 C80 116.1(6) . . ?
C83 O3 Ag2 133.0(7) . . ?
C83 O4 C84 117.1(8) . . ?
N3 Ag1 N7 143.1(2) . . ?
N3 Ag1 O1 120.0(2) . . ?
N7 Ag1 O1 95.4(2) . . ?
N4 Ag2 N8 154.7(3) . . ?
N4 Ag2 O3 116.7(2) . . ?
N8 Ag2 O3 87.0(2) . . ?
F8 As1 F7 91.0(3) . . ?
F8 As1 F10 92.8(3) . . ?
F7 As1 F10 90.1(3) . . ?
F8 As1 F5 90.8(3) . . ?
F7 As1 F5 178.1(3) . . ?
F10 As1 F5 90.6(2) . . ?
F8 As1 F6 178.2(3) . . ?
F7 As1 F6 89.4(2) . . ?
F10 As1 F6 88.9(3) . . ?
F5 As1 F6 88.8(2) . . ?
F8 As1 F9 90.6(3) . . ?
F7 As1 F9 91.2(3) . . ?
F10 As1 F9 176.3(3) . . ?
F5 As1 F9 88.1(3) . . ?
F6 As1 F9 87.7(3) . . ?
F12 As2 F13 92.3(5) . . ?
F12 As2 F11 90.3(6) . . ?
F13 As2 F11 175.7(5) . . ?
F12 As2 F15 177.0(4) . . ?
F13 As2 F15 88.2(4) . . ?
F11 As2 F15 89.4(5) . . ?
F12 As2 F16 91.7(5) . . ?
F13 As2 F16 87.8(4) . . ?
F11 As2 F16 88.7(5) . . ?
F15 As2 F16 91.3(5) . . ?
F12 As2 F14 89.2(4) . . ?
F13 As2 F14 91.9(4) . . ?
F11 As2 F14 91.6(5) . . ?
F15 As2 F14 87.8(4) . . ?
F16 As2 F14 179.0(4) . . ?
Cl3 C77 Cl1 108.3(7) . . ?
Cl3 C77 Cl2 108.5(5) . . ?
Cl1 C77 Cl2 110.4(6) . . ?
Cl3 C77 H77 109.9 . . ?
Cl1 C77 H77 109.9 . . ?
Cl2 C77 H77 109.9 . . ?

_refine_diff_density_max         3.227
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.129


####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1543574'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 N4'
_chemical_formula_weight         544.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.9301(8)
_cell_length_b                   23.0445(19)
_cell_length_c                   13.4889(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.355(5)
_cell_angle_gamma                90
_cell_volume                     3045.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4004
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      20.74

_exptl_crystal_description       rod
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81015
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_av_R_equivalents  0.1358
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.259
_diffrn_reflns_theta_max         30.224
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             8377
_reflns_number_gt                3835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+1.2719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8377
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1871
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2359(2) 0.09609(10) 0.87360(18) 0.0386(6) Uani 1 1 d . . . . .
C2 C 0.1349(3) 0.07123(11) 0.92290(19) 0.0422(6) Uani 1 1 d . . . . .
H2 H 0.147614 0.058872 0.990974 0.051 Uiso 1 1 calc R U . . .
C3 C 0.0158(3) 0.06792(10) 0.85635(18) 0.0374(6) Uani 1 1 d . . . . .
C4 C 0.0446(2) 0.09220(10) 0.76365(17) 0.0336(5) Uani 1 1 d . . . . .
C5 C -0.0395(2) 0.09997(9) 0.67082(17) 0.0308(5) Uani 1 1 d . . . . .
C6 C 0.0050(2) 0.12517(9) 0.58753(17) 0.0308(5) Uani 1 1 d . . . . .
C7 C -0.0633(2) 0.13325(10) 0.48654(17) 0.0311(5) Uani 1 1 d . . . . .
C8 C 0.0293(2) 0.15885(10) 0.43541(17) 0.0329(5) Uani 1 1 d . . . . .
H8 H 0.012877 0.170038 0.366721 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1535(2) 0.16578(9) 0.50224(17) 0.0323(5) Uani 1 1 d . . . . .
C10 C -0.1147(3) 0.04220(12) 0.87863(19) 0.0490(7) Uani 1 1 d . . . . .
H10A H -0.131942 0.005209 0.842992 0.073 Uiso 1 1 calc R U . . .
H10B H -0.190249 0.068976 0.856359 0.073 Uiso 1 1 calc R U . . .
H10C H -0.107225 0.035616 0.951092 0.073 Uiso 1 1 calc R U . . .
C11 C -0.2031(2) 0.11321(11) 0.44025(19) 0.0420(6) Uani 1 1 d . . . . .
H11A H -0.221437 0.124909 0.369488 0.063 Uiso 1 1 calc R U . . .
H11B H -0.271193 0.130777 0.476090 0.063 Uiso 1 1 calc R U . . .
H11C H -0.208164 0.070851 0.444926 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3775(2) 0.10784(11) 0.90954(18) 0.0407(6) Uani 1 1 d . . . . .
H12 H 0.426224 0.128504 0.865732 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4466(3) 0.09249(12) 0.99829(19) 0.0474(7) Uani 1 1 d . . . . .
H13 H 0.398272 0.071818 1.042306 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5899(3) 0.10462(11) 1.03379(18) 0.0439(6) Uani 1 1 d . . . . .
C15 C 0.6608(3) 0.14767(12) 0.9913(2) 0.0482(7) Uani 1 1 d . . . . .
H15 H 0.614226 0.170514 0.937824 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7963(3) 0.15763(13) 1.0252(2) 0.0527(7) Uani 1 1 d . . . . .
H16 H 0.843167 0.186939 0.994883 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8654(3) 0.12487(13) 1.1040(2) 0.0509(7) Uani 1 1 d . . . . .
C18 C 0.7962(3) 0.08253(14) 1.1483(2) 0.0592(8) Uani 1 1 d . . . . .
H18 H 0.842437 0.060240 1.202639 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6602(3) 0.07288(13) 1.1134(2) 0.0560(8) Uani 1 1 d . . . . .
H19 H 0.613251 0.043851 1.144303 0.067 Uiso 1 1 calc R U . . .
C20 C 1.0083(3) 0.13493(15) 1.1374(2) 0.0622(8) Uani 1 1 d . . . . .
C21 C 0.2841(2) 0.18557(10) 0.48236(18) 0.0346(5) Uani 1 1 d . . . . .
H21 H 0.352474 0.194688 0.537991 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3143(2) 0.19179(10) 0.39038(18) 0.0366(6) Uani 1 1 d . . . . .
H22 H 0.242891 0.183741 0.336192 0.044 Uiso 1 1 calc R U . . .
C23 C 0.4446(2) 0.20958(10) 0.36338(18) 0.0351(5) Uani 1 1 d . . . . .
C24 C 0.4661(3) 0.20136(11) 0.26474(19) 0.0424(6) Uani 1 1 d . . . . .
H24 H 0.396438 0.184001 0.217445 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5861(3) 0.21787(11) 0.2346(2) 0.0443(6) Uani 1 1 d . . . . .
H25 H 0.598985 0.211894 0.167091 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6876(2) 0.24314(10) 0.3027(2) 0.0396(6) Uani 1 1 d . . . . .
C27 C 0.6690(3) 0.25248(11) 0.4016(2) 0.0427(6) Uani 1 1 d . . . . .
H27 H 0.738633 0.270410 0.448144 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5483(2) 0.23545(11) 0.43130(19) 0.0394(6) Uani 1 1 d . . . . .
H28 H 0.535755 0.241409 0.498883 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8136(3) 0.25919(11) 0.2704(2) 0.0458(7) Uani 1 1 d . . . . .
C30 C -0.1844(2) 0.08023(10) 0.66082(16) 0.0308(5) Uani 1 1 d . . . . .
C31 C -0.2186(2) 0.02288(10) 0.63673(17) 0.0351(5) Uani 1 1 d . . . . .
C32 C -0.3536(2) 0.00559(11) 0.63217(18) 0.0403(6) Uani 1 1 d . . . . .
H32 H -0.376902 -0.033752 0.616858 0.048 Uiso 1 1 calc R U . . .
C33 C -0.4551(2) 0.04356(11) 0.64912(18) 0.0405(6) Uani 1 1 d . . . . .
C34 C -0.4182(2) 0.10079(11) 0.67151(18) 0.0386(6) Uani 1 1 d . . . . .
H34 H -0.486604 0.127733 0.682631 0.046 Uiso 1 1 calc R U . . .
C35 C -0.2848(2) 0.11977(10) 0.67811(17) 0.0349(5) Uani 1 1 d . . . . .
C36 C -0.1131(3) -0.02058(11) 0.6174(2) 0.0483(7) Uani 1 1 d . . . . .
H36A H -0.137877 -0.059073 0.639506 0.072 Uiso 1 1 calc R U . . .
H36B H -0.023807 -0.009378 0.654651 0.072 Uiso 1 1 calc R U . . .
H36C H -0.108714 -0.021645 0.545331 0.072 Uiso 1 1 calc R U . . .
C37 C -0.6003(3) 0.02384(14) 0.6429(2) 0.0595(8) Uani 1 1 d . . . . .
H37A H -0.657820 0.044163 0.587770 0.089 Uiso 1 1 calc R U . . .
H37B H -0.632258 0.032547 0.706315 0.089 Uiso 1 1 calc R U . . .
H37C H -0.605724 -0.018074 0.630590 0.089 Uiso 1 1 calc R U . . .
C38 C -0.2493(3) 0.18179(11) 0.7041(2) 0.0478(7) Uani 1 1 d . . . . .
H38A H -0.331100 0.202444 0.716679 0.072 Uiso 1 1 calc R U . . .
H38B H -0.213928 0.200244 0.648131 0.072 Uiso 1 1 calc R U . . .
H38C H -0.179589 0.183196 0.764514 0.072 Uiso 1 1 calc R U . . .
N1 N 0.18089(19) 0.10877(9) 0.77842(14) 0.0365(5) Uani 1 1 d . . . . .
N2 N 0.13694(19) 0.14646(8) 0.59209(14) 0.0333(5) Uani 1 1 d . . . . .
H2A H 0.199741 0.147026 0.646238 0.040 Uiso 1 1 calc R U . . .
N3 N 1.1224(3) 0.14249(15) 1.1632(2) 0.0861(10) Uani 1 1 d . . . . .
N4 N 0.9136(2) 0.27083(11) 0.2439(2) 0.0608(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.343(3) . ?
C1 C2 1.412(3) . ?
C1 C12 1.437(3) . ?
C2 C3 1.366(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.440(3) . ?
C3 C10 1.499(3) . ?
C4 N1 1.389(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.399(3) . ?
C5 C30 1.494(3) . ?
C6 N2 1.391(3) . ?
C6 C7 1.432(3) . ?
C7 C8 1.370(3) . ?
C7 C11 1.500(3) . ?
C8 C9 1.413(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.326(3) . ?
C9 C21 1.441(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.327(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.453(4) . ?
C13 H13 0.9500 . ?
C14 C19 1.390(4) . ?
C14 C15 1.392(4) . ?
C15 C16 1.368(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 C20 1.436(4) . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N3 1.144(4) . ?
C21 C22 1.330(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.459(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(3) . ?
C23 C28 1.396(3) . ?
C24 C25 1.373(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 C29 1.439(4) . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N4 1.140(3) . ?
C30 C31 1.390(3) . ?
C30 C35 1.397(3) . ?
C31 C32 1.390(3) . ?
C31 C36 1.503(3) . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 C37 1.501(3) . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C38 1.500(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N2 H2A 0.8800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.2(2) . . ?
N1 C1 C12 120.3(2) . . ?
C2 C1 C12 130.5(2) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
C2 C3 C4 106.0(2) . . ?
C2 C3 C10 125.1(2) . . ?
C4 C3 C10 128.9(2) . . ?
N1 C4 C5 121.3(2) . . ?
N1 C4 C3 108.0(2) . . ?
C5 C4 C3 130.7(2) . . ?
C6 C5 C4 123.4(2) . . ?
C6 C5 C30 118.7(2) . . ?
C4 C5 C30 117.90(19) . . ?
N2 C6 C5 122.0(2) . . ?
N2 C6 C7 107.07(18) . . ?
C5 C6 C7 130.9(2) . . ?
C8 C7 C6 106.4(2) . . ?
C8 C7 C11 125.1(2) . . ?
C6 C7 C11 128.3(2) . . ?
C7 C8 C9 108.4(2) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C8 108.68(19) . . ?
N2 C9 C21 121.7(2) . . ?
C8 C9 C21 129.5(2) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 126.0(2) . . ?
C13 C12 H12 117.0 . . ?
C1 C12 H12 117.0 . . ?
C12 C13 C14 125.5(2) . . ?
C12 C13 H13 117.2 . . ?
C14 C13 H13 117.2 . . ?
C19 C14 C15 117.9(2) . . ?
C19 C14 C13 119.7(2) . . ?
C15 C14 C13 122.3(2) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 C20 120.9(3) . . ?
C16 C17 C20 119.5(3) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C14 121.5(3) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
N3 C20 C17 179.2(4) . . ?
C22 C21 C9 123.6(2) . . ?
C22 C21 H21 118.2 . . ?
C9 C21 H21 118.2 . . ?
C21 C22 C23 127.3(2) . . ?
C21 C22 H22 116.3 . . ?
C23 C22 H22 116.3 . . ?
C24 C23 C28 118.2(2) . . ?
C24 C23 C22 118.7(2) . . ?
C28 C23 C22 123.1(2) . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.7(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 C29 119.0(2) . . ?
C27 C26 C29 120.5(2) . . ?
C28 C27 C26 119.4(2) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C23 120.9(2) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
N4 C29 C26 178.6(3) . . ?
C31 C30 C35 120.4(2) . . ?
C31 C30 C5 120.4(2) . . ?
C35 C30 C5 119.3(2) . . ?
C30 C31 C32 118.7(2) . . ?
C30 C31 C36 121.6(2) . . ?
C32 C31 C36 119.7(2) . . ?
C33 C32 C31 122.4(2) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 117.6(2) . . ?
C32 C33 C37 121.3(2) . . ?
C34 C33 C37 121.1(2) . . ?
C35 C34 C33 122.0(2) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C30 119.0(2) . . ?
C34 C35 C38 120.1(2) . . ?
C30 C35 C38 120.9(2) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 N1 C4 108.22(19) . . ?
C9 N2 C6 109.49(19) . . ?
C9 N2 H2A 125.3 . . ?
C6 N2 H2A 125.3 . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1543576'
_audit_update_record             
;
2017-04-12 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H32 Ag B2 Cl3 F6 N4'
_chemical_formula_weight         906.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
B B 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8970 1.1020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   18.9253(8)
_cell_length_b                   8.4818(4)
_cell_length_c                   24.5491(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.466(2)
_cell_angle_gamma                90
_cell_volume                     3862.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9319
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.48

_exptl_crystal_description       platelet
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.794
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96266
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         30.137
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             10592
_reflns_number_gt                6499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1777P)²+28.3275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10592
_refine_ls_number_parameters     478
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.1248
_refine_ls_wR_factor_ref         0.3709
_refine_ls_wR_factor_gt          0.3275
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4079(3) 0.6800(7) 0.5629(3) 0.0294(12) Uani 1 1 d . . . . .
C2 C 0.4129(3) 0.5949(7) 0.5149(3) 0.0310(13) Uani 1 1 d . . . . .
H2 H 0.433800 0.495859 0.514342 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3821(4) 0.6801(6) 0.4690(3) 0.0299(13) Uani 1 1 d . . . . .
C4 C 0.3572(3) 0.8248(7) 0.4893(3) 0.0282(12) Uani 1 1 d . . . . .
C5 C 0.3224(3) 0.9549(6) 0.4615(2) 0.0234(11) Uani 1 1 d . . . . .
C6 C 0.3046(3) 1.0845(6) 0.4912(2) 0.0246(11) Uani 1 1 d . . . . .
C7 C 0.2731(3) 1.2338(6) 0.4736(2) 0.0256(11) Uani 1 1 d . . . . .
C8 C 0.2706(4) 1.3181(6) 0.5213(3) 0.0290(12) Uani 1 1 d . . . . .
H8 H 0.252263 1.419492 0.522608 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3005(3) 1.2249(6) 0.5677(2) 0.0276(12) Uani 1 1 d . . . . .
C10 C 0.3765(4) 0.6308(7) 0.4102(3) 0.0364(14) Uani 1 1 d . . . . .
H10A H 0.326685 0.618092 0.392983 0.055 Uiso 1 1 calc R U . . .
H10B H 0.401352 0.532503 0.409005 0.055 Uiso 1 1 calc R U . . .
H10C H 0.397937 0.709834 0.390663 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2519(4) 1.2947(7) 0.4157(3) 0.0352(14) Uani 1 1 d . . . . .
H11A H 0.223899 1.389132 0.415649 0.053 Uiso 1 1 calc R U . . .
H11B H 0.223705 1.216575 0.392739 0.053 Uiso 1 1 calc R U . . .
H11C H 0.294406 1.317651 0.401348 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4350(3) 0.6436(7) 0.6210(3) 0.0317(13) Uani 1 1 d . . . . .
H12 H 0.430877 0.720366 0.647233 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4655(4) 0.5060(8) 0.6391(3) 0.0356(14) Uani 1 1 d . . . . .
H13 H 0.469075 0.428164 0.613056 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4934(4) 0.4725(8) 0.6975(3) 0.0346(14) Uani 1 1 d . . . . .
C15 C 0.5154(4) 0.3179(8) 0.7131(3) 0.0419(17) Uani 1 1 d . . . . .
H15 H 0.513206 0.240905 0.685819 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5401(4) 0.2784(9) 0.7679(3) 0.0445(17) Uani 1 1 d . . . . .
H16 H 0.554905 0.175935 0.777657 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5428(4) 0.3929(9) 0.8082(3) 0.0393(15) Uani 1 1 d . . . . .
C18 C 0.5216(4) 0.5485(8) 0.7944(3) 0.0429(17) Uani 1 1 d . . . . .
H18 H 0.523464 0.624926 0.821811 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4980(4) 0.5852(8) 0.7393(3) 0.0406(16) Uani 1 1 d . . . . .
H19 H 0.484808 0.688607 0.729616 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5669(4) 0.3578(9) 0.8660(3) 0.0436(16) Uani 1 1 d . . . . .
C21 C 0.3124(3) 1.2616(7) 0.6259(3) 0.0288(12) Uani 1 1 d . . . . .
H21 H 0.329964 1.182123 0.651051 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2997(3) 1.4032(7) 0.6463(2) 0.0297(12) Uani 1 1 d . . . . .
H22 H 0.279651 1.480417 0.620984 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3150(3) 1.4454(7) 0.7047(2) 0.0296(12) Uani 1 1 d . . . . .
C24 C 0.3394(4) 1.3383(8) 0.7471(3) 0.0352(14) Uani 1 1 d . . . . .
H24 H 0.346873 1.233874 0.738129 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3529(4) 1.3834(9) 0.8018(3) 0.0388(15) Uani 1 1 d . . . . .
H25 H 0.369086 1.310242 0.829733 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3420(4) 1.5388(9) 0.8152(3) 0.0392(15) Uani 1 1 d . . . . .
C27 C 0.3193(4) 1.6486(9) 0.7742(3) 0.0420(16) Uani 1 1 d . . . . .
H27 H 0.313149 1.753152 0.783703 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3055(4) 1.6045(7) 0.7191(3) 0.0364(15) Uani 1 1 d . . . . .
H28 H 0.289970 1.678896 0.691472 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3537(4) 1.5840(10) 0.8730(3) 0.0464(18) Uani 1 1 d . . . . .
C30 C 0.3046(3) 0.9566(6) 0.3999(2) 0.0255(12) Uani 1 1 d . . . . .
C31 C 0.3531(4) 1.0254(7) 0.3705(3) 0.0351(14) Uani 1 1 d . . . . .
C32 C 0.3348(5) 1.0220(8) 0.3123(3) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.365778 1.068617 0.291980 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2743(5) 0.9542(8) 0.2849(3) 0.051(2) Uani 1 1 d . . . . .
C34 C 0.2269(5) 0.8886(7) 0.3148(3) 0.0415(17) Uani 1 1 d . . . . .
H34 H 0.184032 0.844869 0.295606 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2410(4) 0.8861(6) 0.3720(2) 0.0295(13) Uani 1 1 d . . . . .
C36 C 0.4221(5) 1.0984(10) 0.3998(4) 0.0563(13) Uani 1 1 d . . . . .
H36A H 0.448901 1.023146 0.424913 0.084 Uiso 1 1 calc R U . . .
H36B H 0.411684 1.189065 0.420233 0.084 Uiso 1 1 calc R U . . .
H36C H 0.449972 1.129934 0.372962 0.084 Uiso 1 1 calc R U . . .
C37 C 0.2568(5) 0.9531(10) 0.2220(4) 0.0563(13) Uani 1 1 d . . . . .
H37A H 0.207284 0.982508 0.209271 0.084 Uiso 1 1 calc R U . . .
H37B H 0.264567 0.849255 0.208817 0.084 Uiso 1 1 calc R U . . .
H37C H 0.287396 1.026799 0.208123 0.084 Uiso 1 1 calc R U . . .
C38 C 0.1901(5) 0.8065(10) 0.4039(4) 0.0563(13) Uani 1 1 d . . . . .
H38A H 0.171217 0.883387 0.425867 0.084 Uiso 1 1 calc R U . . .
H38B H 0.215732 0.726915 0.427779 0.084 Uiso 1 1 calc R U . . .
H38C H 0.151122 0.758610 0.378191 0.084 Uiso 1 1 calc R U . . .
B1 B 0.3568(4) 0.9493(8) 0.5868(3) 0.0293(14) Uani 1 1 d . . . . .
N1 N 0.3742(3) 0.8195(5) 0.5472(2) 0.0264(10) Uani 1 1 d . . . . .
N2 N 0.3208(3) 1.0846(5) 0.54926(19) 0.0254(10) Uani 1 1 d . . . . .
N3 N 0.5868(4) 0.3385(8) 0.9124(3) 0.0524(17) Uani 1 1 d . . . . .
N4 N 0.3613(4) 1.6172(10) 0.9178(3) 0.059(2) Uani 1 1 d . . . . .
F1 F 0.4189(2) 1.0033(5) 0.62064(18) 0.0467(11) Uani 1 1 d . . . . .
F2 F 0.3102(2) 0.8909(5) 0.61888(16) 0.0431(10) Uani 1 1 d . . . . .
Ag1 Ag 0.62640(5) 0.30560(12) 0.99911(3) 0.0742(3) Uani 1 1 d . . . . .
B2 B 0.4841(15) -0.0399(18) 0.8452(10) 0.1141(19) Uani 0.352(9) 1 d D . P A 1
F4 F 0.5558(15) -0.005(3) 0.8558(10) 0.1141(19) Uani 0.352(9) 1 d D . P A 1
F5 F 0.4763(18) -0.084(2) 0.7914(9) 0.1141(19) Uani 0.352(9) 1 d D . P A 1
F6 F 0.4906(19) -0.188(2) 0.8665(11) 0.1141(19) Uani 0.352(9) 1 d D . P A 1
B2B B 0.450(2) -0.031(3) 0.8348(13) 0.1141(19) Uani 0.648(9) 1 d . . P A 2
F4B F 0.5277(9) -0.0656(14) 0.8274(6) 0.1141(19) Uani 0.648(9) 1 d . . P A 2
F5B F 0.4195(9) -0.0245(13) 0.7831(5) 0.1141(19) Uani 0.648(9) 1 d . . P A 2
F6B F 0.4425(10) -0.1544(14) 0.8626(6) 0.1141(19) Uani 0.648(9) 1 d . . P A 2
F3 F 0.4611(5) 0.1019(8) 0.8609(3) 0.1141(19) Uani 1 1 d D . . . .
C39 C 0.5941(7) -0.1547(14) 1.0254(7) 0.091(4) Uani 1 1 d . . . . .
H39 H 0.572246 -0.108227 1.054636 0.110 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5924(2) -0.0170(3) 0.97403(14) 0.0879(9) Uani 1 1 d . . . . .
Cl3 Cl 0.6798(2) -0.2195(4) 1.05497(15) 0.0927(9) Uani 1 1 d . . . . .
Cl1 Cl 0.5411(2) -0.3241(4) 0.9973(2) 0.1075(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.363(7) . ?
C1 C2 1.400(9) . ?
C1 C12 1.450(8) . ?
C2 C3 1.367(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.440(8) . ?
C3 C10 1.487(9) . ?
C4 C5 1.392(8) . ?
C4 N1 1.393(8) . ?
C5 C6 1.397(8) . ?
C5 C30 1.482(7) . ?
C6 N2 1.398(7) . ?
C6 C7 1.429(8) . ?
C7 C8 1.380(8) . ?
C7 C11 1.492(8) . ?
C8 C9 1.408(8) . ?
C8 H8 0.9300 . ?
C9 N2 1.356(7) . ?
C9 C21 1.437(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.338(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.455(9) . ?
C13 H13 0.9300 . ?
C14 C19 1.392(10) . ?
C14 C15 1.406(9) . ?
C15 C16 1.375(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(10) . ?
C17 C20 1.434(10) . ?
C18 C19 1.372(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N3 1.137(10) . ?
C21 C22 1.341(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.451(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(9) . ?
C23 C28 1.415(8) . ?
C24 C25 1.372(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(10) . ?
C26 C29 1.445(9) . ?
C27 C28 1.377(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N4 1.115(9) . ?
C30 C35 1.396(9) . ?
C30 C31 1.402(8) . ?
C31 C32 1.403(10) . ?
C31 C36 1.494(12) . ?
C32 C33 1.335(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(12) . ?
C33 C37 1.514(11) . ?
C34 C35 1.376(9) . ?
C34 H34 0.9300 . ?
C35 C38 1.515(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
B1 F1 1.376(8) . ?
B1 F2 1.386(8) . ?
B1 N2 1.542(8) . ?
B1 N1 1.547(8) . ?
N3 Ag1 2.130(7) . ?
N4 Ag1 2.111(6) 3_677 ?
Ag1 Cl2 2.850(3) . ?
B2 F5 1.353(10) . ?
B2 F6 1.356(10) . ?
B2 F3 1.361(10) . ?
B2 F4 1.363(10) . ?
B2B F6B 1.27(3) . ?
B2B F5B 1.29(3) . ?
B2B F3 1.29(3) . ?
B2B F4B 1.55(4) . ?
C39 Cl2 1.713(15) . ?
C39 Cl3 1.729(15) . ?
C39 Cl1 1.809(13) . ?
C39 H39 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
N1 C1 C2 108.4(5) . . ?
N1 C1 C12 121.1(6) . . ?
C2 C1 C12 130.4(6) . . ?
C3 C2 C1 109.3(5) . . ?
C3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
C2 C3 C4 106.3(5) . . ?
C2 C3 C10 126.0(5) . . ?
C4 C3 C10 127.7(6) . . ?
C5 C4 N1 121.1(5) . . ?
C5 C4 C3 131.4(6) . . ?
N1 C4 C3 107.5(5) . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 C30 119.9(5) . . ?
C6 C5 C30 119.7(5) . . ?
C5 C6 N2 120.3(5) . . ?
C5 C6 C7 132.1(5) . . ?
N2 C6 C7 107.5(5) . . ?
C8 C7 C6 106.6(5) . . ?
C8 C7 C11 125.5(5) . . ?
C6 C7 C11 127.7(5) . . ?
C7 C8 C9 108.6(5) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
N2 C9 C8 108.6(5) . . ?
N2 C9 C21 121.5(5) . . ?
C8 C9 C21 129.8(5) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 123.8(6) . . ?
C13 C12 H12 118.1 . . ?
C1 C12 H12 118.1 . . ?
C12 C13 C14 123.0(7) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C19 C14 C15 117.9(6) . . ?
C19 C14 C13 123.4(6) . . ?
C15 C14 C13 118.7(7) . . ?
C16 C15 C14 121.2(7) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.1(6) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 121.4(6) . . ?
C16 C17 C20 121.5(6) . . ?
C18 C17 C20 117.1(7) . . ?
C19 C18 C17 118.2(7) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C18 C19 C14 122.1(6) . . ?
C18 C19 H19 119.0 . . ?
C14 C19 H19 119.0 . . ?
N3 C20 C17 176.2(8) . . ?
C22 C21 C9 124.1(6) . . ?
C22 C21 H21 117.9 . . ?
C9 C21 H21 117.9 . . ?
C21 C22 C23 125.1(6) . . ?
C21 C22 H22 117.5 . . ?
C23 C22 H22 117.5 . . ?
C24 C23 C28 118.5(6) . . ?
C24 C23 C22 123.4(5) . . ?
C28 C23 C22 118.1(6) . . ?
C25 C24 C23 121.3(6) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.4(7) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 C29 120.2(7) . . ?
C25 C26 C29 119.0(7) . . ?
C26 C27 C28 120.3(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 119.7(6) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
N4 C29 C26 178.4(10) . . ?
C35 C30 C31 120.9(6) . . ?
C35 C30 C5 119.8(5) . . ?
C31 C30 C5 119.3(6) . . ?
C30 C31 C32 117.5(7) . . ?
C30 C31 C36 121.6(6) . . ?
C32 C31 C36 120.9(6) . . ?
C33 C32 C31 122.3(7) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 119.2(6) . . ?
C32 C33 C37 120.5(7) . . ?
C34 C33 C37 120.3(8) . . ?
C35 C34 C33 122.1(7) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C30 117.9(6) . . ?
C34 C35 C38 121.3(7) . . ?
C30 C35 C38 120.8(6) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F1 B1 F2 109.8(5) . . ?
F1 B1 N2 109.6(5) . . ?
F2 B1 N2 110.5(5) . . ?
F1 B1 N1 110.7(5) . . ?
F2 B1 N1 110.0(5) . . ?
N2 B1 N1 106.1(5) . . ?
C1 N1 C4 108.4(5) . . ?
C1 N1 B1 125.9(5) . . ?
C4 N1 B1 125.7(5) . . ?
C9 N2 C6 108.7(5) . . ?
C9 N2 B1 125.1(5) . . ?
C6 N2 B1 126.2(5) . . ?
C20 N3 Ag1 178.6(8) . . ?
C29 N4 Ag1 176.5(8) . 3_677 ?
N4 Ag1 N3 151.0(3) 3_677 . ?
N4 Ag1 Cl2 118.9(3) 3_677 . ?
N3 Ag1 Cl2 83.70(19) . . ?
F5 B2 F6 96.1(18) . . ?
F5 B2 F3 122.7(19) . . ?
F6 B2 F3 136(2) . . ?
F5 B2 F4 99(2) . . ?
F6 B2 F4 97(2) . . ?
F3 B2 F4 96.6(19) . . ?
F6B B2B F5B 119(2) . . ?
F6B B2B F3 119(3) . . ?
F5B B2B F3 117(2) . . ?
F6B B2B F4B 97(2) . . ?
F5B B2B F4B 98(2) . . ?
F3 B2B F4B 99(2) . . ?
Cl2 C39 Cl3 113.9(7) . . ?
Cl2 C39 Cl1 109.4(9) . . ?
Cl3 C39 Cl1 108.1(7) . . ?
Cl2 C39 H39 108.4 . . ?
Cl3 C39 H39 108.4 . . ?
Cl1 C39 H39 108.4 . . ?
C39 Cl2 Ag1 121.7(5) . . ?

_refine_diff_density_max         2.436
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.178

