# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_ABE861
_database_code_depnum_ccdc_archive 'CCDC 1977190'
loop_
_audit_author_name
_audit_author_address
'Pascal Retailleau'
;CNRS
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_ABE861              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).   28 Note  
RESPONSE: Indeed 28 Bragg reflections  as listed below were omitted 
due to a theta(min) limit set too high (From CIF: Theta(Min) = 
3.426). The very low-order reflections are essentially hidden 
by the beamstop which has a finite size and a fixed setting and the
strategy software does not readily allow us to set up additional 
images with the detector at a larger distance from the crystal 
with the beamstop setting changed accordingly. 
These very few missing reflections do not preclude at all 
the structure solution and refinement meeting the iUCR & 
Chemistry criteria.  
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H80 Ag N4 O4, F6 P, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C58.50 H81 Ag Cl F6 N4 O4 P'
_chemical_formula_weight         1192.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   12.5248(4)
_cell_length_b                   13.1434(4)
_cell_length_c                   20.5413(6)
_cell_angle_alpha                82.614(3)
_cell_angle_beta                 84.230(2)
_cell_angle_gamma                64.618(3)
_cell_volume                     3025.82(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18857
_cell_measurement_theta_min      3.4390
_cell_measurement_theta_max      30.1050

_exptl_crystal_description       'opaque tab'
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1250
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.469
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.31805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Rigaku mm003 (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  
'Rigaku MaxFlux double bounced multilayer optic'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa single'
_diffrn_detector                 'Dectris Pilatus 3R 200K'
_diffrn_reflns_number            39130
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.426
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             13985
_reflns_number_gt                11508
_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       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0591P)²+2.7660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13975
_refine_ls_number_parameters     1064
_refine_ls_number_restraints     519
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.74681(2) 0.50557(2) 0.24715(2) 0.02187(6) Uani 1 1 d . . . . .
N1 N 0.74078(19) 0.44370(18) 0.10555(11) 0.0247(4) Uani 1 1 d . . . . .
N2 N 0.85826(19) 0.29851(18) 0.16370(11) 0.0247(4) Uani 1 1 d . . . . .
N3 N 0.60756(19) 0.6786(2) 0.35034(11) 0.0263(5) Uani 1 1 d . . . . .
N4 N 0.79280(19) 0.60317(18) 0.36690(11) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.7826(2) 0.4102(2) 0.16682(12) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.7876(2) 0.3555(2) 0.06563(13) 0.0289(6) Uani 1 1 d . . . . .
H2 H 0.770892 0.358834 0.021120 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8618(3) 0.2640(2) 0.10236(14) 0.0314(6) Uani 1 1 d . . . . .
H3 H 0.907303 0.190464 0.088727 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6454(9) 0.5496(9) 0.0871(7) 0.0235(12) Uani 0.683(8) 1 d . . P A 1
C5 C 0.6722(6) 0.6364(6) 0.0541(4) 0.0246(13) Uani 0.683(8) 1 d . . P A 1
C6 C 0.5774(7) 0.7391(4) 0.0339(3) 0.0335(13) Uani 0.683(8) 1 d . . P A 1
H6 H 0.593194 0.799174 0.011039 0.040 Uiso 0.683(8) 1 calc R U P A 1
C7 C 0.4621(6) 0.7534(5) 0.0471(3) 0.0351(13) Uani 0.683(8) 1 d . . P A 1
C8 C 0.4368(5) 0.6679(5) 0.0795(3) 0.0337(12) Uani 0.683(8) 1 d . . P A 1
H8 H 0.356488 0.679582 0.087557 0.040 Uiso 0.683(8) 1 calc R U P A 1
C9 C 0.5263(6) 0.5639(6) 0.1010(4) 0.0263(13) Uani 0.683(8) 1 d . . P A 1
C10 C 0.7988(6) 0.6191(6) 0.0384(4) 0.0304(14) Uani 0.683(8) 1 d . . P A 1
H10 H 0.849239 0.556320 0.070025 0.037 Uiso 0.683(8) 1 calc R U P A 1
C11 C 0.8212(7) 0.7237(6) 0.0453(4) 0.0425(14) Uani 0.683(8) 1 d . . P A 1
H11A H 0.906469 0.703113 0.040912 0.064 Uiso 0.683(8) 1 calc R U P A 1
H11B H 0.790090 0.750908 0.088496 0.064 Uiso 0.683(8) 1 calc R U P A 1
H11C H 0.781385 0.783542 0.010813 0.064 Uiso 0.683(8) 1 calc R U P A 1
C12 C 0.8384(7) 0.5810(7) -0.0316(4) 0.0385(16) Uani 0.683(8) 1 d . . P A 1
H12A H 0.918101 0.576342 -0.043043 0.058 Uiso 0.683(8) 1 calc R U P A 1
H12B H 0.783225 0.635965 -0.063174 0.058 Uiso 0.683(8) 1 calc R U P A 1
H12C H 0.838790 0.506580 -0.033024 0.058 Uiso 0.683(8) 1 calc R U P A 1
O59 O 0.3644(4) 0.8511(3) 0.0306(2) 0.0574(14) Uani 0.683(8) 1 d . . P A 1
C13 C 0.3823(7) 0.9397(6) -0.0092(3) 0.065(2) Uani 0.683(8) 1 d . . P A 1
H13A H 0.305598 1.002689 -0.018524 0.098 Uiso 0.683(8) 1 calc R U P A 1
H13B H 0.424580 0.911736 -0.050574 0.098 Uiso 0.683(8) 1 calc R U P A 1
H13C H 0.429241 0.965714 0.014032 0.098 Uiso 0.683(8) 1 calc R U P A 1
C14 C 0.4963(7) 0.4693(7) 0.1345(4) 0.0315(14) Uani 0.683(8) 1 d . . P A 1
H14 H 0.568629 0.395946 0.135298 0.038 Uiso 0.683(8) 1 calc R U P A 1
C15 C 0.4447(10) 0.4924(8) 0.2040(4) 0.056(2) Uani 0.683(8) 1 d . . P A 1
H15A H 0.439755 0.424274 0.226967 0.084 Uiso 0.683(8) 1 calc R U P A 1
H15B H 0.365324 0.554593 0.202392 0.084 Uiso 0.683(8) 1 calc R U P A 1
H15C H 0.495598 0.513193 0.227532 0.084 Uiso 0.683(8) 1 calc R U P A 1
C16 C 0.4032(7) 0.4645(11) 0.0931(5) 0.070(3) Uani 0.683(8) 1 d . . P A 1
H16A H 0.390133 0.396777 0.108371 0.105 Uiso 0.683(8) 1 calc R U P A 1
H16B H 0.431344 0.461689 0.046837 0.105 Uiso 0.683(8) 1 calc R U P A 1
H16C H 0.328774 0.532031 0.097796 0.105 Uiso 0.683(8) 1 calc R U P A 1
C4B C 0.660(2) 0.565(2) 0.0813(16) 0.0235(12) Uani 0.317(8) 1 d . . P A 2
C5B C 0.7112(13) 0.6339(13) 0.0472(9) 0.024(3) Uani 0.317(8) 1 d . . P A 2
C6B C 0.6249(10) 0.7408(9) 0.0207(6) 0.023(2) Uani 0.317(8) 1 d . . P A 2
H6B H 0.651129 0.793165 -0.003545 0.028 Uiso 0.317(8) 1 calc R U P A 2
C7B C 0.5041(12) 0.7701(9) 0.0295(5) 0.022(2) Uani 0.317(8) 1 d . . P A 2
C8B C 0.4621(10) 0.6963(11) 0.0625(6) 0.022(2) Uani 0.317(8) 1 d . . P A 2
H8B H 0.379212 0.718625 0.068784 0.027 Uiso 0.317(8) 1 calc R U P A 2
C9B C 0.5412(16) 0.5872(15) 0.0874(9) 0.026(3) Uani 0.317(8) 1 d . . P A 2
C10B C 0.8398(11) 0.6007(16) 0.0349(11) 0.030(3) Uani 0.317(8) 1 d . . P A 2
H102 H 0.882796 0.538840 0.069175 0.036 Uiso 0.317(8) 1 calc R U P A 2
C11B C 0.8725(11) 0.7009(13) 0.0385(8) 0.037(3) Uani 0.317(8) 1 d . . P A 2
H11D H 0.958635 0.672718 0.039123 0.055 Uiso 0.317(8) 1 calc R U P A 2
H11E H 0.835566 0.737708 0.078597 0.055 Uiso 0.317(8) 1 calc R U P A 2
H11F H 0.843963 0.755680 0.000022 0.055 Uiso 0.317(8) 1 calc R U P A 2
C12B C 0.8818(12) 0.5565(16) -0.0330(10) 0.037(3) Uani 0.317(8) 1 d . . P A 2
H12D H 0.962778 0.548869 -0.043678 0.055 Uiso 0.317(8) 1 calc R U P A 2
H12E H 0.829382 0.609869 -0.066251 0.055 Uiso 0.317(8) 1 calc R U P A 2
H12F H 0.880015 0.482587 -0.032550 0.055 Uiso 0.317(8) 1 calc R U P A 2
O59B O 0.4347(6) 0.8759(6) 0.0013(3) 0.033(2) Uani 0.317(8) 1 d . . P A 2
C13B C 0.3103(9) 0.9073(9) 0.0023(6) 0.040(3) Uani 0.317(8) 1 d . . P A 2
H13D H 0.296049 0.851581 -0.018608 0.060 Uiso 0.317(8) 1 calc R U P A 2
H13E H 0.271276 0.982070 -0.021792 0.060 Uiso 0.317(8) 1 calc R U P A 2
H13F H 0.278256 0.909822 0.047860 0.060 Uiso 0.317(8) 1 calc R U P A 2
C14B C 0.4955(15) 0.5055(12) 0.1238(8) 0.025(3) Uani 0.317(8) 1 d . . P A 2
H14B H 0.572320 0.441068 0.135969 0.031 Uiso 0.317(8) 1 calc R U P A 2
C15B C 0.4406(18) 0.5369(14) 0.1928(8) 0.042(4) Uani 0.317(8) 1 d . . P A 2
H15D H 0.386421 0.501214 0.206485 0.064 Uiso 0.317(8) 1 calc R U P A 2
H15E H 0.396946 0.619241 0.192014 0.064 Uiso 0.317(8) 1 calc R U P A 2
H15F H 0.503514 0.510244 0.224019 0.064 Uiso 0.317(8) 1 calc R U P A 2
C16B C 0.437(2) 0.438(2) 0.0882(13) 0.071(6) Uani 0.317(8) 1 d . U P A 2
H16D H 0.470209 0.358672 0.105547 0.106 Uiso 0.317(8) 1 calc R U P A 2
H16E H 0.455057 0.444266 0.040648 0.106 Uiso 0.317(8) 1 calc R U P A 2
H16F H 0.351200 0.472343 0.096941 0.106 Uiso 0.317(8) 1 calc R U P A 2
C17 C 0.9237(15) 0.2219(17) 0.2213(10) 0.020(3) Uani 0.469(6) 1 d . . P B 1
C18 C 1.0251(15) 0.1911(17) 0.2269(11) 0.018(2) Uani 0.469(6) 1 d . U P B 1
C19 C 1.079(2) 0.111(3) 0.2842(11) 0.023(3) Uani 0.469(6) 1 d . . P B 1
H19 H 1.158688 0.091233 0.293681 0.028 Uiso 0.469(6) 1 calc R U P B 1
C20 C 1.0112(12) 0.0641(14) 0.3241(8) 0.024(2) Uani 0.469(6) 1 d . U P B 1
C21 C 0.9235(14) 0.088(2) 0.3131(11) 0.038(3) Uani 0.469(6) 1 d . . P B 1
H21 H 0.883886 0.046505 0.337623 0.046 Uiso 0.469(6) 1 calc R U P B 1
C22 C 0.8559(15) 0.1765(17) 0.2641(10) 0.027(3) Uani 0.469(6) 1 d . . P B 1
O60 O 1.0934(14) -0.0062(17) 0.3764(9) 0.041(3) Uani 0.469(6) 1 d . . P B 1
C23 C 1.115(2) 0.242(3) 0.1819(15) 0.026(4) Uani 0.469(6) 1 d . . P B 1
H23 H 1.061665 0.296531 0.147931 0.031 Uiso 0.469(6) 1 calc R U P B 1
C24 C 1.146(7) 0.319(5) 0.217(4) 0.052(4) Uani 0.469(6) 1 d . . P B 1
H24A H 1.193196 0.349536 0.186588 0.078 Uiso 0.469(6) 1 calc R U P B 1
H24B H 1.190750 0.276657 0.254951 0.078 Uiso 0.469(6) 1 calc R U P B 1
H24C H 1.072600 0.381665 0.230818 0.078 Uiso 0.469(6) 1 calc R U P B 1
C25 C 1.196(2) 0.155(2) 0.1437(14) 0.032(3) Uani 0.469(6) 1 d . . P B 1
H25A H 1.245360 0.184461 0.114194 0.048 Uiso 0.469(6) 1 calc R U P B 1
H25B H 1.151883 0.130502 0.117624 0.048 Uiso 0.469(6) 1 calc R U P B 1
H25C H 1.246660 0.091325 0.172919 0.048 Uiso 0.469(6) 1 calc R U P B 1
C26 C 1.1767(7) -0.0310(6) 0.3938(3) 0.0405(17) Uani 0.469(6) 1 d . . P B 1
H26A H 1.237252 -0.066949 0.359714 0.061 Uiso 0.469(6) 1 calc R U P B 1
H26B H 1.186865 -0.084874 0.432928 0.061 Uiso 0.469(6) 1 calc R U P B 1
H26C H 1.184672 0.035484 0.405252 0.061 Uiso 0.469(6) 1 calc R U P B 1
C27 C 0.7239(11) 0.2110(11) 0.2569(6) 0.038(2) Uani 0.469(6) 1 d . . P B 1
H27 H 0.699775 0.270870 0.219118 0.045 Uiso 0.469(6) 1 calc R U P B 1
C28 C 0.6448(7) 0.2656(8) 0.3172(4) 0.056(2) Uani 0.469(6) 1 d . . P B 1
H28A H 0.561320 0.292709 0.307848 0.084 Uiso 0.469(6) 1 calc R U P B 1
H28B H 0.660027 0.329397 0.326479 0.084 Uiso 0.469(6) 1 calc R U P B 1
H28C H 0.662986 0.209311 0.355547 0.084 Uiso 0.469(6) 1 calc R U P B 1
C29 C 0.7030(9) 0.1128(7) 0.2374(7) 0.069(3) Uani 0.469(6) 1 d . . P B 1
H29A H 0.619220 0.138803 0.229149 0.103 Uiso 0.469(6) 1 calc R U P B 1
H29B H 0.725230 0.051448 0.273024 0.103 Uiso 0.469(6) 1 calc R U P B 1
H29C H 0.751312 0.085110 0.197395 0.103 Uiso 0.469(6) 1 calc R U P B 1
C17B C 0.9077(13) 0.2187(16) 0.2168(10) 0.024(3) Uani 0.531(6) 1 d . U P B 2
C18B C 1.0427(13) 0.1938(17) 0.2283(11) 0.024(3) Uani 0.531(6) 1 d . U P B 2
C19B C 1.094(2) 0.117(2) 0.2777(12) 0.025(3) Uani 0.531(6) 1 d . . P B 2
H19B H 1.175644 0.096373 0.283691 0.030 Uiso 0.531(6) 1 calc R U P B 2
C20B C 1.0363(10) 0.0655(13) 0.3207(8) 0.025(2) Uani 0.531(6) 1 d . U P B 2
C21B C 0.8968(11) 0.0954(14) 0.3113(9) 0.027(2) Uani 0.531(6) 1 d . . P B 2
H21B H 0.853172 0.066457 0.342653 0.032 Uiso 0.531(6) 1 calc R U P B 2
C22B C 0.8449(15) 0.1650(16) 0.2552(9) 0.029(2) Uani 0.531(6) 1 d . U P B 2
C23B C 1.098(2) 0.2419(19) 0.1817(12) 0.021(2) Uani 0.531(6) 1 d . . P B 2
H23B H 1.043256 0.294178 0.147619 0.025 Uiso 0.531(6) 1 calc R U P B 2
C24B C 1.150(6) 0.303(4) 0.220(3) 0.052(4) Uani 0.531(6) 1 d . . P B 2
H24D H 1.191565 0.338906 0.189569 0.078 Uiso 0.531(6) 1 calc R U P B 2
H24E H 1.205867 0.247718 0.251595 0.078 Uiso 0.531(6) 1 calc R U P B 2
H24F H 1.085946 0.360806 0.244456 0.078 Uiso 0.531(6) 1 calc R U P B 2
C25B C 1.2198(18) 0.146(2) 0.1495(13) 0.037(4) Uani 0.531(6) 1 d . . P B 2
H25D H 1.261452 0.184237 0.120483 0.055 Uiso 0.531(6) 1 calc R U P B 2
H25E H 1.199571 0.099289 0.124214 0.055 Uiso 0.531(6) 1 calc R U P B 2
H25F H 1.271002 0.098533 0.184776 0.055 Uiso 0.531(6) 1 calc R U P B 2
O60B O 1.0658(11) -0.0130(13) 0.3728(7) 0.039(2) Uani 0.531(6) 1 d . . P B 2
C26B C 1.0260(7) -0.0511(6) 0.4219(3) 0.0519(19) Uani 0.531(6) 1 d . . P B 2
H26D H 0.967226 0.011354 0.445374 0.078 Uiso 0.531(6) 1 calc R U P B 2
H26E H 1.090378 -0.098549 0.450755 0.078 Uiso 0.531(6) 1 calc R U P B 2
H26F H 0.988406 -0.096726 0.408879 0.078 Uiso 0.531(6) 1 calc R U P B 2
C27B C 0.7221(9) 0.1870(9) 0.2393(5) 0.0326(18) Uani 0.531(6) 1 d . . P B 2
H27B H 0.683401 0.266164 0.218227 0.039 Uiso 0.531(6) 1 calc R U P B 2
C28B C 0.6480(6) 0.1767(6) 0.3011(3) 0.0431(16) Uani 0.531(6) 1 d . . P B 2
H28D H 0.565576 0.202415 0.290045 0.065 Uiso 0.531(6) 1 calc R U P B 2
H28E H 0.652143 0.223425 0.333449 0.065 Uiso 0.531(6) 1 calc R U P B 2
H28F H 0.678640 0.097478 0.319673 0.065 Uiso 0.531(6) 1 calc R U P B 2
C29B C 0.7255(6) 0.1058(6) 0.1900(3) 0.0421(16) Uani 0.531(6) 1 d . . P B 2
H29D H 0.644990 0.126021 0.177350 0.063 Uiso 0.531(6) 1 calc R U P B 2
H29E H 0.759119 0.027882 0.210541 0.063 Uiso 0.531(6) 1 calc R U P B 2
H29F H 0.774588 0.112289 0.150790 0.063 Uiso 0.531(6) 1 calc R U P B 2
C30 C 0.7126(2) 0.6016(2) 0.32719(12) 0.0239(5) Uani 1 1 d . . . . .
C31 C 0.6214(2) 0.7275(3) 0.40279(13) 0.0301(6) Uani 1 1 d . . . . .
H31 H 0.560640 0.783529 0.426817 0.036 Uiso 1 1 calc R U . . .
C32 C 0.7383(3) 0.6800(2) 0.41308(13) 0.0300(6) Uani 1 1 d . . . . .
H32 H 0.775824 0.696246 0.445736 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4958(2) 0.7133(2) 0.32010(13) 0.0264(5) Uani 1 1 d . . . . .
C34 C 0.4663(2) 0.7982(2) 0.26804(13) 0.0266(5) Uani 1 1 d . . . . .
C35 C 0.3604(2) 0.8286(2) 0.23752(15) 0.0305(6) Uani 1 1 d . . . . .
H35 H 0.339580 0.884693 0.201135 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2859(2) 0.7771(3) 0.26024(17) 0.0363(7) Uani 1 1 d . . . . .
C37 C 0.3141(2) 0.6963(3) 0.31479(16) 0.0348(6) Uani 1 1 d . . . . .
H37 H 0.260354 0.664431 0.331108 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4198(2) 0.6620(3) 0.34545(13) 0.0295(6) Uani 1 1 d . . . . .
C39 C 0.5422(2) 0.8630(2) 0.24700(14) 0.0302(6) Uani 1 1 d . . . . .
H39 H 0.622060 0.817228 0.264975 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5593(3) 0.8823(4) 0.17276(18) 0.0533(9) Uani 1 1 d . . . . .
H40A H 0.593754 0.809395 0.153985 0.080 Uiso 1 1 calc R U . . .
H40B H 0.612619 0.919834 0.162502 0.080 Uiso 1 1 calc R U . . .
H40C H 0.482649 0.930111 0.154012 0.080 Uiso 1 1 calc R U . . .
C41 C 0.4881(3) 0.9761(3) 0.27767(19) 0.0455(8) Uani 1 1 d . . . . .
H41A H 0.410128 1.023329 0.260315 0.068 Uiso 1 1 calc R U . . .
H41B H 0.539920 1.015130 0.266748 0.068 Uiso 1 1 calc R U . . .
H41C H 0.479883 0.962023 0.325524 0.068 Uiso 1 1 calc R U . . .
C42 C 0.1461(3) 0.8801(3) 0.17726(19) 0.0448(8) Uani 1 1 d . . . . .
H42A H 0.130590 0.954131 0.190975 0.067 Uiso 1 1 calc R U . . .
H42B H 0.073727 0.882977 0.161215 0.067 Uiso 1 1 calc R U . . .
H42C H 0.208447 0.860767 0.142046 0.067 Uiso 1 1 calc R U . . .
C43 C 0.4619(9) 0.5601(8) 0.4034(5) 0.025(2) Uani 0.5 1 d D . P C 1
H431 H 0.512730 0.574604 0.432220 0.030 Uiso 0.5 1 calc R U P C 1
C44 C 0.5341(5) 0.4441(5) 0.3783(3) 0.0314(12) Uani 0.5 1 d D . P C 1
H44A H 0.548154 0.385132 0.415071 0.047 Uiso 0.5 1 calc R U P C 1
H44B H 0.610119 0.440396 0.358602 0.047 Uiso 0.5 1 calc R U P C 1
H44C H 0.490420 0.432320 0.345230 0.047 Uiso 0.5 1 calc R U P C 1
C45 C 0.3546(5) 0.5575(5) 0.4457(3) 0.0281(11) Uani 0.5 1 d D . P C 1
H45A H 0.304432 0.633299 0.458978 0.042 Uiso 0.5 1 calc R U P C 1
H45B H 0.381866 0.504295 0.484906 0.042 Uiso 0.5 1 calc R U P C 1
H45C H 0.309059 0.533311 0.420161 0.042 Uiso 0.5 1 calc R U P C 1
C43B C 0.4364(10) 0.5929(8) 0.4053(7) 0.036(3) Uani 0.5 1 d D . P C 2
H432 H 0.523378 0.555159 0.412030 0.044 Uiso 0.5 1 calc R U P C 2
C44B C 0.3940(6) 0.5001(5) 0.4065(4) 0.0435(16) Uani 0.5 1 d D . P C 2
H44D H 0.307400 0.533859 0.407224 0.065 Uiso 0.5 1 calc R U P C 2
H44E H 0.421197 0.447118 0.445806 0.065 Uiso 0.5 1 calc R U P C 2
H44F H 0.426228 0.459499 0.367159 0.065 Uiso 0.5 1 calc R U P C 2
C45B C 0.3748(6) 0.6603(5) 0.4662(3) 0.0400(14) Uani 0.5 1 d D . P C 2
H45D H 0.289953 0.702805 0.459685 0.060 Uiso 0.5 1 calc R U P C 2
H45E H 0.409381 0.713010 0.471100 0.060 Uiso 0.5 1 calc R U P C 2
H45F H 0.386604 0.607419 0.505865 0.060 Uiso 0.5 1 calc R U P C 2
C46 C 0.9195(2) 0.5386(2) 0.36042(13) 0.0245(5) Uani 1 1 d . . . . .
C47 C 0.9860(2) 0.5832(2) 0.31616(13) 0.0273(5) Uani 1 1 d . . . . .
C48 C 1.1081(2) 0.5232(2) 0.31382(13) 0.0269(5) Uani 1 1 d . . . . .
H48 H 1.155115 0.551749 0.284902 0.032 Uiso 1 1 calc R U . . .
C49 C 1.1637(2) 0.4215(2) 0.35307(13) 0.0277(5) Uani 1 1 d . . . . .
C50 C 1.0965(2) 0.3790(2) 0.39620(13) 0.0267(5) Uani 1 1 d . . . . .
H50 H 1.134579 0.309712 0.422550 0.032 Uiso 1 1 calc R U . . .
C51 C 0.9723(2) 0.4378(2) 0.40116(12) 0.0235(5) Uani 1 1 d . . . . .
C52 C 0.9271(3) 0.6944(3) 0.27305(16) 0.0382(7) Uani 1 1 d . . . . .
H52 H 0.842291 0.709454 0.270163 0.046 Uiso 1 1 calc R U . . .
C53 C 0.9823(4) 0.6891(3) 0.20347(17) 0.0547(10) Uani 1 1 d . . . . .
H53A H 1.064247 0.679162 0.204510 0.082 Uiso 1 1 calc R U . . .
H53B H 0.937108 0.759495 0.176791 0.082 Uiso 1 1 calc R U . . .
H53C H 0.981084 0.625081 0.184259 0.082 Uiso 1 1 calc R U . . .
C54 C 0.9295(3) 0.7921(3) 0.30506(19) 0.0476(8) Uani 1 1 d . . . . .
H54A H 0.888270 0.797391 0.348503 0.071 Uiso 1 1 calc R U . . .
H54B H 0.890085 0.862971 0.277437 0.071 Uiso 1 1 calc R U . . .
H54C H 1.011783 0.778443 0.309780 0.071 Uiso 1 1 calc R U . . .
C55 C 1.3431(3) 0.2672(3) 0.3860(2) 0.0645(13) Uani 1 1 d . . . . .
H55A H 1.327776 0.283750 0.432083 0.097 Uiso 1 1 calc R U . . .
H55B H 1.428375 0.236771 0.375103 0.097 Uiso 1 1 calc R U . . .
H55C H 1.313637 0.211463 0.379225 0.097 Uiso 1 1 calc R U . . .
C56 C 0.9001(2) 0.3880(2) 0.44723(12) 0.0240(5) Uani 1 1 d . . . . .
H56 H 0.817416 0.447751 0.451623 0.029 Uiso 1 1 calc R U . . .
C57 C 0.8958(3) 0.2890(3) 0.41724(14) 0.0324(6) Uani 1 1 d . . . . .
H57A H 0.867324 0.314087 0.372696 0.049 Uiso 1 1 calc R U . . .
H57B H 0.842098 0.262590 0.444404 0.049 Uiso 1 1 calc R U . . .
H57C H 0.975322 0.227160 0.415416 0.049 Uiso 1 1 calc R U . . .
C58 C 0.9498(3) 0.3507(3) 0.51613(13) 0.0326(6) Uani 1 1 d . . . . .
H58A H 1.029211 0.288954 0.513297 0.049 Uiso 1 1 calc R U . . .
H58B H 0.897831 0.324603 0.545343 0.049 Uiso 1 1 calc R U . . .
H58C H 0.953853 0.414791 0.533642 0.049 Uiso 1 1 calc R U . . .
O61 O 0.1835(2) 0.7964(2) 0.23189(15) 0.0549(7) Uani 1 1 d . . . . .
O62 O 1.28380(18) 0.36891(18) 0.34458(12) 0.0417(5) Uani 1 1 d . . . . .
P1 P 1.000000 0.000000 0.000000 0.0461(19) Uani 0.5 2 d DS . P D 1
F1 F 1.0903(5) 0.0533(5) 0.0337(3) 0.0556(16) Uani 0.5 1 d D . P D 1
F3 F 0.9320(5) 0.1436(4) -0.0298(3) 0.0475(14) Uani 0.5 1 d D . P D 1
F4 F 1.1010(6) 0.0129(7) -0.0706(3) 0.077(3) Uani 0.5 1 d D . P D 1
P1B P 0.9744(6) -0.0246(6) 0.0140(4) 0.0276(14) Uani 0.25 1 d D U P E 2
F1B F 1.0536(5) 0.0265(4) 0.0546(3) 0.0519(15) Uani 0.5 1 d D . P E 2
F3B F 0.8951(5) 0.1179(4) -0.0092(3) 0.071(2) Uani 0.5 1 d D . P E 2
F4B F 1.0669(6) -0.0094(5) -0.0523(3) 0.0576(16) Uani 0.5 1 d D . P E 2
P2 P 0.36152(13) 1.00738(12) 0.52280(7) 0.0309(3) Uani 0.5 1 d . . P F 1
F7 F 0.3412(5) 1.0317(4) 0.5983(2) 0.0643(13) Uani 0.5 1 d . . P F 1
F8 F 0.3830(4) 0.9837(3) 0.44675(19) 0.0444(9) Uani 0.5 1 d . . P F 1
F9 F 0.2411(4) 1.1165(4) 0.5055(3) 0.0518(11) Uani 0.5 1 d . . P F 1
F10 F 0.2926(4) 0.9283(4) 0.5367(2) 0.0535(10) Uani 0.5 1 d . . P F 1
F11 F 0.4837(4) 0.9013(4) 0.5374(3) 0.0656(13) Uani 0.5 1 d . . P F 1
F12 F 0.4294(4) 1.0878(3) 0.5080(2) 0.0465(9) Uani 0.5 1 d . . P F 1
Cl1 Cl 0.33901(15) 0.83508(13) 0.49929(10) 0.0483(4) Uani 0.5 1 d . . P G 2
Cl2 Cl 0.2055(3) 1.0727(2) 0.51971(16) 0.0846(9) Uani 0.5 1 d . . P G 2
C100 C 0.3001(6) 0.9765(5) 0.4651(3) 0.0396(14) Uani 0.5 1 d . . P G 2
H10A H 0.372612 0.989176 0.454760 0.048 Uiso 0.5 1 calc R U P G 2
H10B H 0.260288 0.989459 0.423527 0.048 Uiso 0.5 1 calc R U P G 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.097(3) . ?
Ag1 C30 2.100(3) . ?
N1 C1 1.358(3) . ?
N1 C2 1.387(3) . ?
N1 C4 1.428(11) . ?
N1 C4B 1.53(3) . ?
N2 C1 1.370(3) . ?
N2 C3 1.384(4) . ?
N2 C17B 1.399(19) . ?
N2 C17 1.505(17) . ?
N3 C30 1.356(3) . ?
N3 C31 1.385(3) . ?
N3 C33 1.451(3) . ?
N4 C30 1.364(3) . ?
N4 C32 1.383(4) . ?
N4 C46 1.445(3) . ?
C2 C3 1.352(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.399(8) . ?
C4 C9 1.426(9) . ?
C5 C6 1.409(8) . ?
C5 C10 1.509(8) . ?
C6 C7 1.377(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(9) . ?
C7 O59 1.372(6) . ?
C8 C9 1.396(8) . ?
C8 H8 0.9500 . ?
C9 C14 1.513(8) . ?
C10 C11 1.542(10) . ?
C10 C12 1.548(10) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O59 C13 1.421(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.518(11) . ?
C14 C16 1.538(11) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4B C9B 1.39(2) . ?
C4B C5B 1.399(19) . ?
C5B C6B 1.434(17) . ?
C5B C10B 1.480(15) . ?
C6B C7B 1.391(13) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.369(14) . ?
C7B O59B 1.372(13) . ?
C8B C9B 1.41(2) . ?
C8B H8B 0.9500 . ?
C9B C14B 1.508(16) . ?
C10B C12B 1.54(2) . ?
C10B C11B 1.55(2) . ?
C10B H102 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
O59B C13B 1.429(13) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.54(2) . ?
C14B C16B 1.64(3) . ?
C14B H14B 1.0000 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 C18 1.17(3) . ?
C17 C22 1.41(2) . ?
C18 C19 1.48(3) . ?
C18 C23 1.69(3) . ?
C19 C20 1.397(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.05(2) . ?
C20 O60 1.49(2) . ?
C21 C22 1.45(2) . ?
C21 H21 0.9500 . ?
C22 C27 1.533(17) . ?
O60 C26 1.037(14) . ?
C23 C25 1.42(4) . ?
C23 C24 1.49(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.529(12) . ?
C27 C28 1.551(15) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C17B C22B 1.39(2) . ?
C17B C18B 1.62(2) . ?
C18B C19B 1.33(3) . ?
C18B C23B 1.37(3) . ?
C19B C20B 1.380(14) . ?
C19B H19B 0.9500 . ?
C20B O60B 1.35(2) . ?
C20B C21B 1.64(2) . ?
C21B C22B 1.40(2) . ?
C21B H21B 0.9500 . ?
C22B C27B 1.500(15) . ?
C23B C24B 1.56(4) . ?
C23B C25B 1.65(4) . ?
C23B H23B 1.0000 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O60B C26B 1.225(17) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.523(12) . ?
C27B C29B 1.548(10) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C31 C32 1.350(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.394(4) . ?
C33 C38 1.411(4) . ?
C34 C35 1.400(4) . ?
C34 C39 1.527(4) . ?
C35 C36 1.385(4) . ?
C35 H35 0.9500 . ?
C36 O61 1.372(3) . ?
C36 C37 1.400(4) . ?
C37 C38 1.391(4) . ?
C37 H37 0.9500 . ?
C38 C43B 1.409(14) . ?
C38 C43 1.613(10) . ?
C39 C40 1.522(5) . ?
C39 C41 1.535(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 O61 1.427(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.528(10) . ?
C43 C45 1.536(9) . ?
C43 H431 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43B C44B 1.522(11) . ?
C43B C45B 1.565(12) . ?
C43B H432 1.0000 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46 C51 1.402(4) . ?
C46 C47 1.411(4) . ?
C47 C48 1.387(4) . ?
C47 C52 1.530(4) . ?
C48 C49 1.400(4) . ?
C48 H48 0.9500 . ?
C49 O62 1.363(3) . ?
C49 C50 1.389(4) . ?
C50 C51 1.409(4) . ?
C50 H50 0.9500 . ?
C51 C56 1.523(4) . ?
C52 C53 1.520(5) . ?
C52 C54 1.528(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 O62 1.430(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.531(4) . ?
C56 C58 1.539(4) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
P1 F3 1.759(5) . ?
P1 F3 1.759(5) 2_755 ?
P1 F1 1.792(4) . ?
P1 F1 1.792(4) 2_755 ?
P1 F4 1.866(6) . ?
P1 F4 1.866(6) 2_755 ?
P1B F4B 0.947(12) 2_755 ?
P1B P1B 1.161(10) 2_755 ?
P1B F1B 1.492(10) 2_755 ?
P1B F3B 1.571(9) 2_755 ?
P1B F3B 1.730(6) . ?
P1B F1B 1.736(6) . ?
P1B F4B 1.746(7) . ?
F1B F4B 1.624(9) 2_755 ?
F3B F4B 1.712(9) 2_755 ?
P2 F11 1.591(4) . ?
P2 F10 1.597(4) . ?
P2 F7 1.598(4) . ?
P2 F12 1.603(4) . ?
P2 F8 1.606(4) . ?
P2 F9 1.606(5) . ?
F11 F12 1.404(7) 2_676 ?
Cl1 C100 1.773(7) . ?
Cl2 C100 1.754(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C30 179.30(10) . . ?
C1 N1 C2 111.7(2) . . ?
C1 N1 C4 124.7(6) . . ?
C2 N1 C4 122.8(6) . . ?
C1 N1 C4B 124.5(13) . . ?
C2 N1 C4B 123.6(13) . . ?
C1 N2 C3 111.6(2) . . ?
C1 N2 C17B 126.7(9) . . ?
C3 N2 C17B 120.3(9) . . ?
C1 N2 C17 123.8(9) . . ?
C3 N2 C17 124.5(9) . . ?
C30 N3 C31 111.6(2) . . ?
C30 N3 C33 124.2(2) . . ?
C31 N3 C33 123.9(2) . . ?
C30 N4 C32 111.3(2) . . ?
C30 N4 C46 125.5(2) . . ?
C32 N4 C46 123.1(2) . . ?
N1 C1 N2 103.5(2) . . ?
N1 C1 Ag1 129.10(18) . . ?
N2 C1 Ag1 127.32(17) . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 106.5(2) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C5 C4 C9 121.6(8) . . ?
C5 C4 N1 118.5(7) . . ?
C9 C4 N1 119.9(5) . . ?
C4 C5 C6 118.0(7) . . ?
C4 C5 C10 121.0(6) . . ?
C6 C5 C10 121.0(6) . . ?
C7 C6 C5 120.7(6) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 O59 114.4(6) . . ?
C8 C7 C6 120.9(5) . . ?
O59 C7 C6 124.7(7) . . ?
C7 C8 C9 121.5(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 117.3(7) . . ?
C8 C9 C14 120.6(6) . . ?
C4 C9 C14 122.1(6) . . ?
C5 C10 C11 114.0(5) . . ?
C5 C10 C12 109.8(6) . . ?
C11 C10 C12 110.1(6) . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 O59 C13 118.0(6) . . ?
O59 C13 H13A 109.5 . . ?
O59 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O59 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 C15 111.6(6) . . ?
C9 C14 C16 106.0(7) . . ?
C15 C14 C16 109.2(7) . . ?
C9 C14 H14 110.0 . . ?
C15 C14 H14 110.0 . . ?
C16 C14 H14 110.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9B C4B C5B 127(2) . . ?
C9B C4B N1 113.0(14) . . ?
C5B C4B N1 118.9(18) . . ?
C4B C5B C6B 112.8(15) . . ?
C4B C5B C10B 125.2(16) . . ?
C6B C5B C10B 121.9(12) . . ?
C7B C6B C5B 122.0(10) . . ?
C7B C6B H6B 119.0 . . ?
C5B C6B H6B 119.0 . . ?
C8B C7B O59B 124.8(11) . . ?
C8B C7B C6B 121.1(9) . . ?
O59B C7B C6B 114.1(10) . . ?
C7B C8B C9B 120.5(10) . . ?
C7B C8B H8B 119.8 . . ?
C9B C8B H8B 119.8 . . ?
C4B C9B C8B 115.9(14) . . ?
C4B C9B C14B 123.1(15) . . ?
C8B C9B C14B 120.7(13) . . ?
C5B C10B C12B 110.9(14) . . ?
C5B C10B C11B 111.8(12) . . ?
C12B C10B C11B 108.4(15) . . ?
C5B C10B H102 108.5 . . ?
C12B C10B H102 108.5 . . ?
C11B C10B H102 108.5 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C7B O59B C13B 117.2(9) . . ?
O59B C13B H13D 109.5 . . ?
O59B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
O59B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C9B C14B C15B 113.8(13) . . ?
C9B C14B C16B 123.8(15) . . ?
C15B C14B C16B 114.0(14) . . ?
C9B C14B H14B 99.7 . . ?
C15B C14B H14B 99.7 . . ?
C16B C14B H14B 99.7 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18 C17 C22 121.6(18) . . ?
C18 C17 N2 123.7(17) . . ?
C22 C17 N2 114.1(13) . . ?
C17 C18 C19 118.0(19) . . ?
C17 C18 C23 127(2) . . ?
C19 C18 C23 114.9(17) . . ?
C20 C19 C18 118.8(17) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C21 C20 C19 119(2) . . ?
C21 C20 O60 138(2) . . ?
C19 C20 O60 102.4(13) . . ?
C20 C21 C22 127(2) . . ?
C20 C21 H21 116.5 . . ?
C22 C21 H21 116.5 . . ?
C17 C22 C21 114.4(14) . . ?
C17 C22 C27 123.3(15) . . ?
C21 C22 C27 122.1(15) . . ?
C26 O60 C20 144.9(17) . . ?
C25 C23 C24 126(3) . . ?
C25 C23 C18 107(2) . . ?
C24 C23 C18 114(3) . . ?
C25 C23 H23 102.0 . . ?
C24 C23 H23 102.0 . . ?
C18 C23 H23 102.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O60 C26 H26A 109.5 . . ?
O60 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O60 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C22 111.1(11) . . ?
C29 C27 C28 113.2(10) . . ?
C22 C27 C28 113.4(10) . . ?
C29 C27 H27 106.2 . . ?
C22 C27 H27 106.2 . . ?
C28 C27 H27 106.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22B C17B N2 122.1(12) . . ?
C22B C17B C18B 123.7(16) . . ?
N2 C17B C18B 114.1(14) . . ?
C19B C18B C23B 125.9(18) . . ?
C19B C18B C17B 116.4(16) . . ?
C23B C18B C17B 117.1(19) . . ?
C18B C19B C20B 123.4(17) . . ?
C18B C19B H19B 118.3 . . ?
C20B C19B H19B 118.3 . . ?
O60B C20B C19B 135.7(13) . . ?
O60B C20B C21B 104.1(13) . . ?
C19B C20B C21B 120.2(15) . . ?
C22B C21B C20B 117.3(15) . . ?
C22B C21B H21B 121.3 . . ?
C20B C21B H21B 121.3 . . ?
C17B C22B C21B 118.1(13) . . ?
C17B C22B C27B 121.0(14) . . ?
C21B C22B C27B 120.7(14) . . ?
C18B C23B C24B 106(3) . . ?
C18B C23B C25B 112(2) . . ?
C24B C23B C25B 101(3) . . ?
C18B C23B H23B 112.6 . . ?
C24B C23B H23B 112.6 . . ?
C25B C23B H23B 112.6 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C26B O60B C20B 144.0(13) . . ?
O60B C26B H26D 109.5 . . ?
O60B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
O60B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C22B C27B C28B 111.5(10) . . ?
C22B C27B C29B 110.9(10) . . ?
C28B C27B C29B 110.3(7) . . ?
C22B C27B H27B 108.0 . . ?
C28B C27B H27B 108.0 . . ?
C29B C27B H27B 108.0 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
N3 C30 N4 103.8(2) . . ?
N3 C30 Ag1 128.63(17) . . ?
N4 C30 Ag1 127.52(19) . . ?
C32 C31 N3 106.5(2) . . ?
C32 C31 H31 126.8 . . ?
N3 C31 H31 126.8 . . ?
C31 C32 N4 106.7(2) . . ?
C31 C32 H32 126.6 . . ?
N4 C32 H32 126.6 . . ?
C34 C33 C38 122.4(2) . . ?
C34 C33 N3 118.7(2) . . ?
C38 C33 N3 118.9(2) . . ?
C33 C34 C35 118.5(3) . . ?
C33 C34 C39 121.6(2) . . ?
C35 C34 C39 119.8(2) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
O61 C36 C35 124.8(3) . . ?
O61 C36 C37 114.7(3) . . ?
C35 C36 C37 120.5(2) . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C43B 118.5(6) . . ?
C37 C38 C33 117.4(3) . . ?
C43B C38 C33 123.3(6) . . ?
C37 C38 C43 122.4(5) . . ?
C33 C38 C43 120.0(4) . . ?
C40 C39 C34 113.4(2) . . ?
C40 C39 C41 110.5(3) . . ?
C34 C39 C41 109.5(2) . . ?
C40 C39 H39 107.7 . . ?
C34 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O61 C42 H42A 109.5 . . ?
O61 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O61 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C45 109.0(7) . . ?
C44 C43 C38 113.4(6) . . ?
C45 C43 C38 110.4(6) . . ?
C44 C43 H431 107.9 . . ?
C45 C43 H431 107.9 . . ?
C38 C43 H431 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C43B C44B 113.8(9) . . ?
C38 C43B C45B 113.4(7) . . ?
C44B C43B C45B 107.2(8) . . ?
C38 C43B H432 107.4 . . ?
C44B C43B H432 107.4 . . ?
C45B C43B H432 107.4 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43B C45B H45D 109.5 . . ?
C43B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C43B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C51 C46 C47 122.6(2) . . ?
C51 C46 N4 118.8(2) . . ?
C47 C46 N4 118.5(2) . . ?
C48 C47 C46 117.4(2) . . ?
C48 C47 C52 120.7(2) . . ?
C46 C47 C52 121.8(2) . . ?
C47 C48 C49 121.5(3) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
O62 C49 C50 124.2(2) . . ?
O62 C49 C48 115.8(2) . . ?
C50 C49 C48 120.1(2) . . ?
C49 C50 C51 120.5(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 117.8(2) . . ?
C46 C51 C56 122.5(2) . . ?
C50 C51 C56 119.6(2) . . ?
C53 C52 C54 110.9(3) . . ?
C53 C52 C47 112.6(3) . . ?
C54 C52 C47 110.3(2) . . ?
C53 C52 H52 107.6 . . ?
C54 C52 H52 107.6 . . ?
C47 C52 H52 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O62 C55 H55A 109.5 . . ?
O62 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O62 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 C57 109.6(2) . . ?
C51 C56 C58 111.7(2) . . ?
C57 C56 C58 111.1(2) . . ?
C51 C56 H56 108.1 . . ?
C57 C56 H56 108.1 . . ?
C58 C56 H56 108.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C36 O61 C42 118.4(3) . . ?
C49 O62 C55 116.8(2) . . ?
F3 P1 F3 180.0 . 2_755 ?
F3 P1 F1 79.4(2) . . ?
F3 P1 F1 100.6(2) 2_755 . ?
F3 P1 F1 100.6(2) . 2_755 ?
F3 P1 F1 79.4(2) 2_755 2_755 ?
F1 P1 F1 180.0 . 2_755 ?
F3 P1 F4 76.4(3) . . ?
F3 P1 F4 103.6(3) 2_755 . ?
F1 P1 F4 75.9(2) . . ?
F1 P1 F4 104.1(2) 2_755 . ?
F3 P1 F4 103.6(3) . 2_755 ?
F3 P1 F4 76.4(3) 2_755 2_755 ?
F1 P1 F4 104.1(2) . 2_755 ?
F1 P1 F4 75.9(2) 2_755 2_755 ?
F4 P1 F4 180.0 . 2_755 ?
F4B P1B F3B 73.0(6) 2_755 . ?
P1B P1B F3B 62.2(6) 2_755 . ?
F1B P1B F3B 78.3(4) 2_755 . ?
F3B P1B F3B 139.2(4) 2_755 . ?
F4B P1B F1B 67.2(6) 2_755 . ?
P1B P1B F1B 58.0(7) 2_755 . ?
F1B P1B F1B 138.7(4) 2_755 . ?
F3B P1B F1B 76.1(4) 2_755 . ?
F3B P1B F1B 82.1(3) . . ?
F4B P1B F4B 141.8(5) 2_755 . ?
F1B P1B F4B 59.6(4) 2_755 . ?
F3B P1B F4B 61.9(4) 2_755 . ?
F3B P1B F4B 81.3(3) . . ?
F1B P1B F4B 81.9(3) . . ?
F1B F4B P1B 52.4(4) 2_755 . ?
F3B F4B P1B 54.0(4) 2_755 . ?
F11 P2 F10 90.6(3) . . ?
F11 P2 F7 90.9(3) . . ?
F10 P2 F7 90.3(3) . . ?
F11 P2 F12 90.1(3) . . ?
F10 P2 F12 179.1(2) . . ?
F7 P2 F12 90.2(3) . . ?
F11 P2 F8 89.0(2) . . ?
F10 P2 F8 90.4(2) . . ?
F7 P2 F8 179.3(3) . . ?
F12 P2 F8 89.1(2) . . ?
F11 P2 F9 177.5(3) . . ?
F10 P2 F9 91.4(3) . . ?
F7 P2 F9 90.6(3) . . ?
F12 P2 F9 88.0(3) . . ?
F8 P2 F9 89.5(2) . . ?
F12 F11 P2 108.0(3) 2_676 . ?
F11 F12 P2 137.6(4) 2_676 . ?
Cl2 C100 Cl1 111.0(4) . . ?
Cl2 C100 H10A 109.4 . . ?
Cl1 C100 H10A 109.4 . . ?
Cl2 C100 H10B 109.4 . . ?
Cl1 C100 H10B 109.4 . . ?
H10A C100 H10B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.7(3) . . . . ?
C4 N1 C1 N2 170.3(4) . . . . ?
C4B N1 C1 N2 -174.5(9) . . . . ?
C2 N1 C1 Ag1 178.70(19) . . . . ?
C4 N1 C1 Ag1 -11.7(5) . . . . ?
C4B N1 C1 Ag1 3.5(10) . . . . ?
C3 N2 C1 N1 -0.6(3) . . . . ?
C17B N2 C1 N1 -167.0(8) . . . . ?
C17 N2 C1 N1 -177.4(8) . . . . ?
C3 N2 C1 Ag1 -178.7(2) . . . . ?
C17B N2 C1 Ag1 14.9(9) . . . . ?
C17 N2 C1 Ag1 4.5(8) . . . . ?
C1 N1 C2 C3 -0.4(3) . . . . ?
C4 N1 C2 C3 -170.3(4) . . . . ?
C4B N1 C2 C3 174.8(9) . . . . ?
N1 C2 C3 N2 0.0(3) . . . . ?
C1 N2 C3 C2 0.4(3) . . . . ?
C17B N2 C3 C2 167.7(8) . . . . ?
C17 N2 C3 C2 177.1(8) . . . . ?
C1 N1 C4 C5 100.1(11) . . . . ?
C2 N1 C4 C5 -91.4(10) . . . . ?
C1 N1 C4 C9 -81.4(12) . . . . ?
C2 N1 C4 C9 87.2(12) . . . . ?
C9 C4 C5 C6 -0.8(16) . . . . ?
N1 C4 C5 C6 177.7(8) . . . . ?
C9 C4 C5 C10 -178.6(9) . . . . ?
N1 C4 C5 C10 -0.1(15) . . . . ?
C4 C5 C6 C7 0.7(12) . . . . ?
C10 C5 C6 C7 178.5(6) . . . . ?
C5 C6 C7 C8 -0.6(9) . . . . ?
C5 C6 C7 O59 178.5(6) . . . . ?
O59 C7 C8 C9 -178.5(6) . . . . ?
C6 C7 C8 C9 0.7(10) . . . . ?
C7 C8 C9 C4 -0.8(12) . . . . ?
C7 C8 C9 C14 -177.8(6) . . . . ?
C5 C4 C9 C8 0.9(16) . . . . ?
N1 C4 C9 C8 -177.6(9) . . . . ?
C5 C4 C9 C14 177.9(9) . . . . ?
N1 C4 C9 C14 -0.6(16) . . . . ?
C4 C5 C10 C11 -142.3(10) . . . . ?
C6 C5 C10 C11 39.9(9) . . . . ?
C4 C5 C10 C12 93.7(10) . . . . ?
C6 C5 C10 C12 -84.1(8) . . . . ?
C8 C7 O59 C13 -173.3(5) . . . . ?
C6 C7 O59 C13 7.5(8) . . . . ?
C8 C9 C14 C15 -73.4(9) . . . . ?
C4 C9 C14 C15 109.7(11) . . . . ?
C8 C9 C14 C16 45.4(10) . . . . ?
C4 C9 C14 C16 -131.5(10) . . . . ?
C1 N1 C4B C9B -95(2) . . . . ?
C2 N1 C4B C9B 90(2) . . . . ?
C1 N1 C4B C5B 95(3) . . . . ?
C2 N1 C4B C5B -80(3) . . . . ?
C9B C4B C5B C6B 5(4) . . . . ?
N1 C4B C5B C6B 173.1(19) . . . . ?
C9B C4B C5B C10B -172(2) . . . . ?
N1 C4B C5B C10B -3(4) . . . . ?
C4B C5B C6B C7B 0(3) . . . . ?
C10B C5B C6B C7B 176.9(14) . . . . ?
C5B C6B C7B C8B -2(2) . . . . ?
C5B C6B C7B O59B 179.5(12) . . . . ?
O59B C7B C8B C9B 177.3(12) . . . . ?
C6B C7B C8B C9B -1.3(19) . . . . ?
C5B C4B C9B C8B -8(4) . . . . ?
N1 C4B C9B C8B -176.6(17) . . . . ?
C5B C4B C9B C14B 178(2) . . . . ?
N1 C4B C9B C14B 9(3) . . . . ?
C7B C8B C9B C4B 6(3) . . . . ?
C7B C8B C9B C14B -180.0(13) . . . . ?
C4B C5B C10B C12B 96(3) . . . . ?
C6B C5B C10B C12B -81(2) . . . . ?
C4B C5B C10B C11B -143(2) . . . . ?
C6B C5B C10B C11B 41(2) . . . . ?
C8B C7B O59B C13B -5.1(15) . . . . ?
C6B C7B O59B C13B 173.6(9) . . . . ?
C4B C9B C14B C15B 102(3) . . . . ?
C8B C9B C14B C15B -72(2) . . . . ?
C4B C9B C14B C16B -112(3) . . . . ?
C8B C9B C14B C16B 74(2) . . . . ?
C1 N2 C17 C18 -107(2) . . . . ?
C3 N2 C17 C18 77(3) . . . . ?
C1 N2 C17 C22 81.9(18) . . . . ?
C3 N2 C17 C22 -94.4(17) . . . . ?
C22 C17 C18 C19 -6(4) . . . . ?
N2 C17 C18 C19 -177(2) . . . . ?
C22 C17 C18 C23 -177(2) . . . . ?
N2 C17 C18 C23 13(4) . . . . ?
C17 C18 C19 C20 8(4) . . . . ?
C23 C18 C19 C20 -180(2) . . . . ?
C18 C19 C20 C21 -1(4) . . . . ?
C18 C19 C20 O60 -178(2) . . . . ?
C19 C20 C21 C22 -8(5) . . . . ?
O60 C20 C21 C22 167(2) . . . . ?
C18 C17 C22 C21 -2(3) . . . . ?
N2 C17 C22 C21 169.7(17) . . . . ?
C18 C17 C22 C27 -177(2) . . . . ?
N2 C17 C22 C27 -6(3) . . . . ?
C20 C21 C22 C17 10(4) . . . . ?
C20 C21 C22 C27 -174(3) . . . . ?
C21 C20 O60 C26 -174(4) . . . . ?
C19 C20 O60 C26 2(4) . . . . ?
C17 C18 C23 C25 -113(3) . . . . ?
C19 C18 C23 C25 76(3) . . . . ?
C17 C18 C23 C24 103(4) . . . . ?
C19 C18 C23 C24 -68(4) . . . . ?
C17 C22 C27 C29 112(2) . . . . ?
C21 C22 C27 C29 -63(2) . . . . ?
C17 C22 C27 C28 -118.8(19) . . . . ?
C21 C22 C27 C28 66(2) . . . . ?
C1 N2 C17B C22B 80(2) . . . . ?
C3 N2 C17B C22B -85.1(18) . . . . ?
C1 N2 C17B C18B -100.7(15) . . . . ?
C3 N2 C17B C18B 94.0(16) . . . . ?
C22B C17B C18B C19B 0(3) . . . . ?
N2 C17B C18B C19B -179(2) . . . . ?
C22B C17B C18B C23B 172(2) . . . . ?
N2 C17B C18B C23B -7(3) . . . . ?
C23B C18B C19B C20B -176(2) . . . . ?
C17B C18B C19B C20B -5(4) . . . . ?
C18B C19B C20B O60B 179(2) . . . . ?
C18B C19B C20B C21B 2(4) . . . . ?
O60B C20B C21B C22B -172.2(16) . . . . ?
C19B C20B C21B C22B 6(3) . . . . ?
N2 C17B C22B C21B -173.4(16) . . . . ?
C18B C17B C22B C21B 8(3) . . . . ?
N2 C17B C22B C27B 3(3) . . . . ?
C18B C17B C22B C27B -176.3(17) . . . . ?
C20B C21B C22B C17B -10(3) . . . . ?
C20B C21B C22B C27B 173.9(14) . . . . ?
C19B C18B C23B C24B -60(4) . . . . ?
C17B C18B C23B C24B 129(3) . . . . ?
C19B C18B C23B C25B 49(4) . . . . ?
C17B C18B C23B C25B -122(2) . . . . ?
C19B C20B O60B C26B 160(3) . . . . ?
C21B C20B O60B C26B -22(3) . . . . ?
C17B C22B C27B C28B -148.9(16) . . . . ?
C21B C22B C27B C28B 27(2) . . . . ?
C17B C22B C27B C29B 87.9(18) . . . . ?
C21B C22B C27B C29B -96.1(17) . . . . ?
C31 N3 C30 N4 0.4(3) . . . . ?
C33 N3 C30 N4 174.9(2) . . . . ?
C31 N3 C30 Ag1 -177.8(2) . . . . ?
C33 N3 C30 Ag1 -3.3(4) . . . . ?
C32 N4 C30 N3 -0.5(3) . . . . ?
C46 N4 C30 N3 -177.2(2) . . . . ?
C32 N4 C30 Ag1 177.74(19) . . . . ?
C46 N4 C30 Ag1 1.0(4) . . . . ?
C30 N3 C31 C32 -0.1(3) . . . . ?
C33 N3 C31 C32 -174.7(3) . . . . ?
N3 C31 C32 N4 -0.2(3) . . . . ?
C30 N4 C32 C31 0.4(3) . . . . ?
C46 N4 C32 C31 177.2(2) . . . . ?
C30 N3 C33 C34 -84.1(3) . . . . ?
C31 N3 C33 C34 89.7(3) . . . . ?
C30 N3 C33 C38 97.4(3) . . . . ?
C31 N3 C33 C38 -88.7(3) . . . . ?
C38 C33 C34 C35 -3.8(4) . . . . ?
N3 C33 C34 C35 177.8(2) . . . . ?
C38 C33 C34 C39 172.1(3) . . . . ?
N3 C33 C34 C39 -6.3(4) . . . . ?
C33 C34 C35 C36 1.8(4) . . . . ?
C39 C34 C35 C36 -174.2(3) . . . . ?
C34 C35 C36 O61 -176.5(3) . . . . ?
C34 C35 C36 C37 1.5(5) . . . . ?
O61 C36 C37 C38 175.2(3) . . . . ?
C35 C36 C37 C38 -3.0(5) . . . . ?
C36 C37 C38 C43B 171.2(5) . . . . ?
C36 C37 C38 C33 1.1(4) . . . . ?
C36 C37 C38 C43 -173.4(5) . . . . ?
C34 C33 C38 C37 2.4(4) . . . . ?
N3 C33 C38 C37 -179.2(3) . . . . ?
C34 C33 C38 C43B -167.2(5) . . . . ?
N3 C33 C38 C43B 11.2(6) . . . . ?
C34 C33 C38 C43 177.0(4) . . . . ?
N3 C33 C38 C43 -4.6(5) . . . . ?
C33 C34 C39 C40 138.1(3) . . . . ?
C35 C34 C39 C40 -46.0(4) . . . . ?
C33 C34 C39 C41 -97.9(3) . . . . ?
C35 C34 C39 C41 78.0(3) . . . . ?
C37 C38 C43 C44 88.7(7) . . . . ?
C33 C38 C43 C44 -85.7(8) . . . . ?
C37 C38 C43 C45 -34.1(8) . . . . ?
C33 C38 C43 C45 151.6(5) . . . . ?
C37 C38 C43B C44B 41.9(9) . . . . ?
C33 C38 C43B C44B -148.6(6) . . . . ?
C37 C38 C43B C45B -80.9(9) . . . . ?
C33 C38 C43B C45B 88.6(9) . . . . ?
C30 N4 C46 C51 -99.4(3) . . . . ?
C32 N4 C46 C51 84.3(3) . . . . ?
C30 N4 C46 C47 84.5(3) . . . . ?
C32 N4 C46 C47 -91.8(3) . . . . ?
C51 C46 C47 C48 0.1(4) . . . . ?
N4 C46 C47 C48 176.1(2) . . . . ?
C51 C46 C47 C52 -178.8(3) . . . . ?
N4 C46 C47 C52 -2.8(4) . . . . ?
C46 C47 C48 C49 0.8(4) . . . . ?
C52 C47 C48 C49 179.8(3) . . . . ?
C47 C48 C49 O62 177.9(3) . . . . ?
C47 C48 C49 C50 -0.7(4) . . . . ?
O62 C49 C50 C51 -178.9(3) . . . . ?
C48 C49 C50 C51 -0.3(4) . . . . ?
C47 C46 C51 C50 -1.1(4) . . . . ?
N4 C46 C51 C50 -177.1(2) . . . . ?
C47 C46 C51 C56 -178.0(2) . . . . ?
N4 C46 C51 C56 6.1(4) . . . . ?
C49 C50 C51 C46 1.2(4) . . . . ?
C49 C50 C51 C56 178.2(2) . . . . ?
C48 C47 C52 C53 42.4(4) . . . . ?
C46 C47 C52 C53 -138.8(3) . . . . ?
C48 C47 C52 C54 -82.1(4) . . . . ?
C46 C47 C52 C54 96.8(3) . . . . ?
C46 C51 C56 C57 102.4(3) . . . . ?
C50 C51 C56 C57 -74.4(3) . . . . ?
C46 C51 C56 C58 -134.1(3) . . . . ?
C50 C51 C56 C58 49.1(3) . . . . ?
C35 C36 O61 C42 -3.8(5) . . . . ?
C37 C36 O61 C42 178.1(3) . . . . ?
C50 C49 O62 C55 -3.9(5) . . . . ?
C48 C49 O62 C55 177.5(3) . . . . ?
F4B P1B F1B P1B -137.0(11) 2_755 . . 2_755 ?
F1B P1B F1B P1B 0.002(2) 2_755 . . 2_755 ?
F3B P1B F1B P1B 83.1(8) 2_755 . . 2_755 ?
F3B P1B F1B P1B -62.1(7) . . . 2_755 ?
F4B P1B F1B P1B 20.2(6) . . . 2_755 ?
P1B P1B F1B F4B 137.0(11) 2_755 . . 2_755 ?
F1B P1B F1B F4B 137.0(11) 2_755 . . 2_755 ?
F3B P1B F1B F4B -139.9(8) 2_755 . . 2_755 ?
F3B P1B F1B F4B 74.9(6) . . . 2_755 ?
F4B P1B F1B F4B 157.1(6) . . . 2_755 ?
F4B P1B F3B P1B 126.4(11) 2_755 . . 2_755 ?
F1B P1B F3B P1B -85.5(8) 2_755 . . 2_755 ?
F3B P1B F3B P1B -0.005(2) 2_755 . . 2_755 ?
F1B P1B F3B P1B 57.9(7) . . . 2_755 ?
F4B P1B F3B P1B -25.0(6) . . . 2_755 ?
P1B P1B F3B F4B -126.4(11) 2_755 . . 2_755 ?
F1B P1B F3B F4B 148.0(8) 2_755 . . 2_755 ?
F3B P1B F3B F4B -126.4(11) 2_755 . . 2_755 ?
F1B P1B F3B F4B -68.5(6) . . . 2_755 ?
F4B P1B F3B F4B -151.4(6) . . . 2_755 ?
F4B P1B F4B P1B -0.002(3) 2_755 . . 2_755 ?
F1B P1B F4B P1B 129.3(13) 2_755 . . 2_755 ?
F3B P1B F4B P1B -114.0(13) 2_755 . . 2_755 ?
F3B P1B F4B P1B 47.8(10) . . . 2_755 ?
F1B P1B F4B P1B -35.4(10) . . . 2_755 ?
F4B P1B F4B F1B -129.3(13) 2_755 . . 2_755 ?
P1B P1B F4B F1B -129.3(13) 2_755 . . 2_755 ?
F3B P1B F4B F1B 116.7(5) 2_755 . . 2_755 ?
F3B P1B F4B F1B -81.5(4) . . . 2_755 ?
F1B P1B F4B F1B -164.7(4) . . . 2_755 ?
F4B P1B F4B F3B 114.0(13) 2_755 . . 2_755 ?
P1B P1B F4B F3B 114.0(13) 2_755 . . 2_755 ?
F1B P1B F4B F3B -116.7(5) 2_755 . . 2_755 ?
F3B P1B F4B F3B 161.8(4) . . . 2_755 ?
F1B P1B F4B F3B 78.6(4) . . . 2_755 ?
F10 P2 F11 F12 140.4(4) . . . 2_676 ?
F7 P2 F11 F12 -129.3(4) . . . 2_676 ?
F12 P2 F11 F12 -39.1(4) . . . 2_676 ?
F8 P2 F11 F12 50.0(4) . . . 2_676 ?
F11 P2 F12 F11 62.6(6) . . . 2_676 ?
F7 P2 F12 F11 153.6(5) . . . 2_676 ?
F8 P2 F12 F11 -26.3(5) . . . 2_676 ?
F9 P2 F12 F11 -115.8(5) . . . 2_676 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 F1 0.95 2.50 3.354(7) 149.8 . yes
C3 H3 F3 0.95 2.54 3.174(7) 124.0 . yes
C3 H3 F1B 0.95 2.29 3.218(6) 166.1 . yes
C3 H3 F3B 0.95 2.38 3.060(7) 128.3 . yes
C3 H3 F4B 0.95 2.46 3.344(7) 154.0 2_755 yes
C13 H13A F1 0.98 2.63 3.376(10) 132.8 1_465 yes
C13B H13F F1B 0.98 2.56 3.061(12) 111.5 1_465 yes
C26 H26C F8 0.98 2.49 2.990(9) 111.6 1_645 yes
C26B H26F Cl2 0.98 2.63 3.137(9) 112.7 2_666 yes
C31 H31 F12 0.95 2.34 3.040(5) 130.3 2_676 yes
C31 H31 Cl1 0.95 2.86 3.669(3) 143.3 . yes

_refine_diff_density_max         1.471
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.112

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

data_ABE853
_database_code_depnum_ccdc_archive 'CCDC 1977193'
loop_
_audit_author_name
_audit_author_address
'Pascal Retailleau'
;CNRS
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_ABE853              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: Indeed 18 Bragg reflections  as listed below were omitted 
due to a theta(min) limit set too high (From CIF: Theta(Min) = 
3.388). The very low-order reflections are essentially hidden 
by the beamstop which has a finite size and a fixed setting and the
strategy software does not readily allow us to set up additional 
images with the detector at a larger distance from the crystal 
with the beamstop setting changed accordingly. 
These very few missing reflections do not preclude at all 
the structure solution and refinement meeting the iUCR & 
Chemistry criteria.  
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H44 Ag Cl N2 O2, C4 H10 O'
_chemical_formula_sum            'C35 H54 Ag Cl N2 O3'
_chemical_formula_weight         694.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   13.1039(7)
_cell_length_b                   21.2304(10)
_cell_length_c                   14.5112(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.345(7)
_cell_angle_gamma                90
_cell_volume                     3733.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10976
_cell_measurement_theta_min      3.9270
_cell_measurement_theta_max      29.6150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.644
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.18292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_source                   'Rigaku mm003 microfocus sealed X-ray tube'
_diffrn_source_type              'microfocus (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'double-bounce confocal optics'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa single'
_diffrn_detector                 'Dectris Pilatus3R 200 K'
_diffrn_reflns_number            51104
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.388
_diffrn_reflns_theta_max         29.756
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9691
_reflns_number_gt                6920
_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       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0482P)²+2.3456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9677
_refine_ls_number_parameters     387
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.64115(2) 0.28622(2) 0.28519(2) 0.04294(8) Uani 1 1 d . . . . .
Cl1 Cl 0.64414(9) 0.17711(4) 0.28648(7) 0.0749(3) Uani 1 1 d . . . . .
O1 O 1.16066(16) 0.33542(12) 0.45483(18) 0.0627(6) Uani 1 1 d . . . . .
O2 O 0.11823(17) 0.33857(14) 0.11798(19) 0.0714(7) Uani 1 1 d . . . . .
N1 N 0.72814(16) 0.42288(10) 0.32169(16) 0.0346(4) Uani 1 1 d . . . . .
N2 N 0.55253(16) 0.42331(10) 0.26095(15) 0.0332(4) Uani 1 1 d . . . . .
C1 C 0.64045(18) 0.38449(12) 0.28797(17) 0.0311(5) Uani 1 1 d . . . . .
C2 C 0.6966(2) 0.48587(13) 0.3172(2) 0.0388(6) Uani 1 1 d . . . . .
C3 C 0.5850(2) 0.48601(13) 0.2777(2) 0.0378(5) Uani 1 1 d . . . . .
C4 C 0.84111(19) 0.40086(13) 0.35931(19) 0.0366(5) Uani 1 1 d . . . . .
C5 C 0.8986(2) 0.40305(14) 0.2953(2) 0.0413(6) Uani 1 1 d . . . . .
C6 C 1.0065(2) 0.38034(16) 0.3321(2) 0.0482(7) Uani 1 1 d . . . . .
H6 H 1.047213 0.381122 0.291745 0.058 Uiso 1 1 calc R U . . .
C7 C 1.0539(2) 0.35665(15) 0.4279(2) 0.0463(7) Uani 1 1 d . . . . .
C8 C 0.9966(2) 0.35611(15) 0.4905(2) 0.0458(6) Uani 1 1 d . . . . .
H8 H 1.029948 0.340708 0.555137 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8887(2) 0.37877(15) 0.4566(2) 0.0426(6) Uani 1 1 d . . . . .
C10 C 0.8441(2) 0.42540(17) 0.1879(2) 0.0528(8) Uani 1 1 d . . . . .
H10 H 0.780120 0.451015 0.183217 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8017(4) 0.3693(2) 0.1187(3) 0.0845(13) Uani 1 1 d . . . . .
H11A H 0.764027 0.383996 0.051676 0.127 Uiso 1 1 calc R U . . .
H11B H 0.751501 0.345436 0.138912 0.127 Uiso 1 1 calc R U . . .
H11C H 0.862601 0.343136 0.121835 0.127 Uiso 1 1 calc R U . . .
C12 C 0.9201(4) 0.4668(2) 0.1553(3) 0.0788(12) Uani 1 1 d . . . . .
H12A H 0.881205 0.480588 0.087973 0.118 Uiso 1 1 calc R U . . .
H12B H 0.983859 0.442962 0.159128 0.118 Uiso 1 1 calc R U . . .
H12C H 0.942905 0.502779 0.198381 0.118 Uiso 1 1 calc R U . . .
C13 C 1.2046(3) 0.29646(18) 0.5405(3) 0.0688(10) Uani 1 1 d . . . . .
H13A H 1.275473 0.280780 0.546148 0.103 Uiso 1 1 calc R U . . .
H13B H 1.155624 0.261720 0.534556 0.103 Uiso 1 1 calc R U . . .
H13C H 1.212536 0.320550 0.598852 0.103 Uiso 1 1 calc R U . . .
C14 C 0.8284(3) 0.38084(19) 0.5278(2) 0.0595(9) Uani 1 1 d . . . . .
H14 H 0.753524 0.396385 0.490629 0.071 Uiso 1 1 calc R U . . .
C15 C 0.8190(4) 0.3162(2) 0.5685(3) 0.0859(13) Uani 1 1 d . . . . .
H15A H 0.779355 0.319530 0.611942 0.129 Uiso 1 1 calc R U . . .
H15B H 0.891491 0.299779 0.605006 0.129 Uiso 1 1 calc R U . . .
H15C H 0.780230 0.288376 0.514299 0.129 Uiso 1 1 calc R U . . .
C16 C 0.8863(4) 0.4279(2) 0.6125(3) 0.0880(14) Uani 1 1 d . . . . .
H16A H 0.843651 0.432579 0.653253 0.132 Uiso 1 1 calc R U . . .
H16B H 0.892668 0.468008 0.584593 0.132 Uiso 1 1 calc R U . . .
H16C H 0.958451 0.412487 0.652499 0.132 Uiso 1 1 calc R U . . .
C17 C 0.43909(19) 0.40206(12) 0.22091(19) 0.0349(5) Uani 1 1 d . . . . .
C18 C 0.3872(2) 0.39118(13) 0.1191(2) 0.0383(6) Uani 1 1 d . . . . .
C19 C 0.2780(2) 0.36929(15) 0.0825(2) 0.0452(6) Uani 1 1 d . . . . .
H19 H 0.241623 0.361198 0.014865 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2246(2) 0.35976(16) 0.1471(2) 0.0490(7) Uani 1 1 d . . . . .
C21 C 0.2772(2) 0.37179(16) 0.2480(2) 0.0515(7) Uani 1 1 d . . . . .
H21 H 0.239745 0.364989 0.290169 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3852(2) 0.39391(14) 0.2872(2) 0.0419(6) Uani 1 1 d . . . . .
C23 C 0.4436(2) 0.40250(16) 0.0467(2) 0.0490(7) Uani 1 1 d . . . . .
H23 H 0.514960 0.422423 0.083762 0.059 Uiso 1 1 calc R U . . .
C24 C 0.4660(3) 0.3406(2) 0.0045(3) 0.0759(11) Uani 1 1 d . . . . .
H24A H 0.507990 0.348746 -0.035901 0.114 Uiso 1 1 calc R U . . .
H24B H 0.397254 0.321145 -0.035367 0.114 Uiso 1 1 calc R U . . .
H24C H 0.506951 0.313025 0.058288 0.114 Uiso 1 1 calc R U . . .
C25 C 0.3767(3) 0.4478(2) -0.0367(3) 0.0705(10) Uani 1 1 d . . . . .
H25A H 0.417700 0.457323 -0.077485 0.106 Uiso 1 1 calc R U . . .
H25B H 0.362591 0.485903 -0.008064 0.106 Uiso 1 1 calc R U . . .
H25C H 0.307925 0.428365 -0.076833 0.106 Uiso 1 1 calc R U . . .
C26 C 0.0620(3) 0.3247(3) 0.0170(4) 0.0996(17) Uani 1 1 d . . . . .
H26A H -0.009825 0.308347 0.006805 0.149 Uiso 1 1 calc R U . . .
H26B H 0.102733 0.293849 -0.003370 0.149 Uiso 1 1 calc R U . . .
H26C H 0.054417 0.362335 -0.021669 0.149 Uiso 1 1 calc R U . . .
C27 C 0.4418(3) 0.40632(19) 0.3985(2) 0.0586(9) Uani 1 1 d . . . . .
H27 H 0.510244 0.429312 0.409408 0.070 Uiso 1 1 calc R U . . .
C28 C 0.4727(4) 0.3444(3) 0.4551(3) 0.1011(16) Uani 1 1 d . . . . .
H28A H 0.519667 0.320671 0.430796 0.152 Uiso 1 1 calc R U . . .
H28B H 0.407063 0.320728 0.445296 0.152 Uiso 1 1 calc R U . . .
H28C H 0.511043 0.352864 0.524792 0.152 Uiso 1 1 calc R U . . .
C29 C 0.3716(3) 0.4470(2) 0.4381(3) 0.0829(13) Uani 1 1 d . . . . .
H29A H 0.351940 0.485315 0.400165 0.124 Uiso 1 1 calc R U . . .
H29B H 0.412855 0.456908 0.506840 0.124 Uiso 1 1 calc R U . . .
H29C H 0.305854 0.424542 0.432131 0.124 Uiso 1 1 calc R U . . .
C30 C 0.7771(3) 0.53883(16) 0.3507(3) 0.0593(8) Uani 1 1 d . . . . .
H30A H 0.738264 0.577529 0.348189 0.089 Uiso 1 1 calc R U . . .
H30B H 0.817409 0.541824 0.307741 0.089 Uiso 1 1 calc R U . . .
H30C H 0.827587 0.531235 0.417812 0.089 Uiso 1 1 calc R U . . .
C31 C 0.5052(3) 0.53909(15) 0.2545(3) 0.0554(8) Uani 1 1 d . . . . .
H31A H 0.455895 0.536731 0.185867 0.083 Uiso 1 1 calc R U . . .
H31B H 0.544531 0.578313 0.266192 0.083 Uiso 1 1 calc R U . . .
H31C H 0.463569 0.536509 0.296342 0.083 Uiso 1 1 calc R U . . .
C32 C 0.4675(9) 0.7179(4) 0.2569(8) 0.1302(14) Uani 0.720(6) 1 d D . P A 1
H32A H 0.483173 0.760676 0.279059 0.195 Uiso 0.720(6) 1 calc R U P A 1
H32B H 0.486592 0.711288 0.199973 0.195 Uiso 0.720(6) 1 calc R U P A 1
H32C H 0.509928 0.689914 0.309539 0.195 Uiso 0.720(6) 1 calc R U P A 1
C33 C 0.3468(9) 0.7049(4) 0.2290(8) 0.1302(14) Uani 0.720(6) 1 d D . P A 1
H33A H 0.327362 0.715784 0.285142 0.156 Uiso 0.720(6) 1 calc R U P A 1
H33B H 0.305294 0.732430 0.174197 0.156 Uiso 0.720(6) 1 calc R U P A 1
O3 O 0.3123(6) 0.6401(3) 0.1999(4) 0.1302(14) Uani 0.720(6) 1 d D . P A 1
C34 C 0.2104(9) 0.6138(5) 0.1619(9) 0.1302(14) Uani 0.720(6) 1 d D . P A 1
H34A H 0.172104 0.633449 0.097601 0.156 Uiso 0.720(6) 1 calc R U P A 1
H34B H 0.172530 0.627168 0.204462 0.156 Uiso 0.720(6) 1 calc R U P A 1
C35 C 0.1901(8) 0.5416(5) 0.1459(7) 0.1302(14) Uani 0.720(6) 1 d D . P A 1
H35A H 0.115565 0.534305 0.100670 0.195 Uiso 0.720(6) 1 calc R U P A 1
H35B H 0.201984 0.521804 0.208612 0.195 Uiso 0.720(6) 1 calc R U P A 1
H35C H 0.240221 0.524330 0.118601 0.195 Uiso 0.720(6) 1 calc R U P A 1
C32B C 0.5286(18) 0.7092(10) 0.2439(18) 0.1302(14) Uani 0.280(6) 1 d D . P A 2
H32D H 0.546693 0.744961 0.212493 0.195 Uiso 0.280(6) 1 calc R U P A 2
H32E H 0.560332 0.671933 0.228393 0.195 Uiso 0.280(6) 1 calc R U P A 2
H32F H 0.557516 0.715361 0.314768 0.195 Uiso 0.280(6) 1 calc R U P A 2
C33B C 0.4022(17) 0.7019(11) 0.205(2) 0.1302(14) Uani 0.280(6) 1 d D . P A 2
H33C H 0.396709 0.733814 0.251192 0.156 Uiso 0.280(6) 1 calc R U P A 2
H33D H 0.392269 0.725889 0.145794 0.156 Uiso 0.280(6) 1 calc R U P A 2
O3B O 0.2890(15) 0.6888(9) 0.1721(13) 0.1302(14) Uani 0.280(6) 1 d D . P A 2
C34B C 0.2128(17) 0.6478(12) 0.168(2) 0.1302(14) Uani 0.280(6) 1 d D . P A 2
H34C H 0.146374 0.669691 0.125495 0.156 Uiso 0.280(6) 1 calc R U P A 2
H34D H 0.212364 0.650909 0.234142 0.156 Uiso 0.280(6) 1 calc R U P A 2
C35B C 0.1792(19) 0.5784(12) 0.142(2) 0.1302(14) Uani 0.280(6) 1 d D . P A 2
H35D H 0.100223 0.574876 0.116447 0.195 Uiso 0.280(6) 1 calc R U P A 2
H35E H 0.210854 0.552961 0.200310 0.195 Uiso 0.280(6) 1 calc R U P A 2
H35F H 0.205492 0.564195 0.091788 0.195 Uiso 0.280(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.087(2) . ?
Ag1 Cl1 2.3168(9) . ?
O1 C7 1.377(3) . ?
O1 C13 1.421(4) . ?
O2 C20 1.369(3) . ?
O2 C26 1.398(5) . ?
N1 C1 1.340(3) . ?
N1 C2 1.394(3) . ?
N1 C4 1.447(3) . ?
N2 C1 1.348(3) . ?
N2 C3 1.390(3) . ?
N2 C17 1.447(3) . ?
C2 C3 1.353(4) . ?
C2 C30 1.491(4) . ?
C3 C31 1.486(4) . ?
C4 C9 1.390(4) . ?
C4 C5 1.402(3) . ?
C5 C6 1.394(4) . ?
C5 C10 1.522(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(4) . ?
C8 C9 1.395(4) . ?
C8 H8 0.9300 . ?
C9 C14 1.521(4) . ?
C10 C11 1.520(5) . ?
C10 C12 1.532(5) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.518(6) . ?
C14 C16 1.542(6) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.390(4) . ?
C17 C22 1.403(3) . ?
C18 C19 1.402(4) . ?
C18 C23 1.517(4) . ?
C19 C20 1.382(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(4) . ?
C21 C22 1.392(4) . ?
C21 H21 0.9300 . ?
C22 C27 1.523(4) . ?
C23 C24 1.524(5) . ?
C23 C25 1.533(5) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.520(6) . ?
C27 C29 1.524(5) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.501(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O3 1.459(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
O3 C34 1.356(10) . ?
C34 C35 1.557(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C32B C33B 1.542(16) . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33B O3B 1.402(14) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
O3B C34B 1.307(14) . ?
C34B C35B 1.544(16) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 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
C1 Ag1 Cl1 178.55(7) . . ?
C7 O1 C13 118.0(2) . . ?
C20 O2 C26 117.5(3) . . ?
C1 N1 C2 111.6(2) . . ?
C1 N1 C4 123.6(2) . . ?
C2 N1 C4 124.8(2) . . ?
C1 N2 C3 111.3(2) . . ?
C1 N2 C17 124.1(2) . . ?
C3 N2 C17 124.6(2) . . ?
N1 C1 N2 104.7(2) . . ?
N1 C1 Ag1 127.26(17) . . ?
N2 C1 Ag1 127.97(17) . . ?
C3 C2 N1 106.0(2) . . ?
C3 C2 C30 130.8(3) . . ?
N1 C2 C30 123.2(2) . . ?
C2 C3 N2 106.3(2) . . ?
C2 C3 C31 130.7(3) . . ?
N2 C3 C31 123.0(2) . . ?
C9 C4 C5 122.5(2) . . ?
C9 C4 N1 119.5(2) . . ?
C5 C4 N1 118.0(2) . . ?
C6 C5 C4 117.2(3) . . ?
C6 C5 C10 120.8(2) . . ?
C4 C5 C10 121.9(2) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O1 C7 C8 123.9(3) . . ?
O1 C7 C6 115.1(2) . . ?
C8 C7 C6 121.0(2) . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 118.6(2) . . ?
C4 C9 C14 122.1(2) . . ?
C8 C9 C14 119.2(3) . . ?
C11 C10 C5 110.1(3) . . ?
C11 C10 C12 111.3(3) . . ?
C5 C10 C12 112.8(3) . . ?
C11 C10 H10 107.5 . . ?
C5 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C9 112.2(3) . . ?
C15 C14 C16 111.3(3) . . ?
C9 C14 C16 109.6(3) . . ?
C15 C14 H14 107.8 . . ?
C9 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 122.5(2) . . ?
C18 C17 N2 119.4(2) . . ?
C22 C17 N2 118.1(2) . . ?
C17 C18 C19 118.3(2) . . ?
C17 C18 C23 122.6(2) . . ?
C19 C18 C23 119.1(2) . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
O2 C20 C19 123.9(3) . . ?
O2 C20 C21 115.3(3) . . ?
C19 C20 C21 120.9(2) . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C17 117.4(3) . . ?
C21 C22 C27 120.1(2) . . ?
C17 C22 C27 122.5(2) . . ?
C18 C23 C24 111.2(3) . . ?
C18 C23 C25 111.3(3) . . ?
C24 C23 C25 111.3(3) . . ?
C18 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C22 110.2(3) . . ?
C28 C27 C29 111.3(3) . . ?
C22 C27 C29 112.2(3) . . ?
C28 C27 H27 107.7 . . ?
C22 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C30 H30A 109.5 . . ?
C2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 C32 115.5(8) . . ?
O3 C33 H33A 108.4 . . ?
C32 C33 H33A 108.4 . . ?
O3 C33 H33B 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C34 O3 C33 130.9(8) . . ?
O3 C34 C35 123.5(8) . . ?
O3 C34 H34A 106.5 . . ?
C35 C34 H34A 106.5 . . ?
O3 C34 H34B 106.5 . . ?
C35 C34 H34B 106.5 . . ?
H34A C34 H34B 106.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33B C32B H32D 109.5 . . ?
C33B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C33B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
O3B C33B C32B 174(2) . . ?
O3B C33B H33C 91.8 . . ?
C32B C33B H33C 91.8 . . ?
O3B C33B H33D 91.8 . . ?
C32B C33B H33D 91.8 . . ?
H33C C33B H33D 102.9 . . ?
C34B O3B C33B 146.8(19) . . ?
O3B C34B C35B 142(2) . . ?
O3B C34B H34C 101.4 . . ?
C35B C34B H34C 101.4 . . ?
O3B C34B H34D 101.4 . . ?
C35B C34B H34D 101.4 . . ?
H34C C34B H34D 104.6 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.5(3) . . . . ?
C4 N1 C1 N2 179.7(2) . . . . ?
C2 N1 C1 Ag1 -176.64(17) . . . . ?
C4 N1 C1 Ag1 2.5(3) . . . . ?
C3 N2 C1 N1 0.0(3) . . . . ?
C17 N2 C1 N1 -179.2(2) . . . . ?
C3 N2 C1 Ag1 177.18(17) . . . . ?
C17 N2 C1 Ag1 -2.1(3) . . . . ?
C1 N1 C2 C3 -0.9(3) . . . . ?
C4 N1 C2 C3 180.0(2) . . . . ?
C1 N1 C2 C30 179.5(3) . . . . ?
C4 N1 C2 C30 0.3(4) . . . . ?
N1 C2 C3 N2 0.9(3) . . . . ?
C30 C2 C3 N2 -179.5(3) . . . . ?
N1 C2 C3 C31 -179.6(3) . . . . ?
C30 C2 C3 C31 0.0(5) . . . . ?
C1 N2 C3 C2 -0.6(3) . . . . ?
C17 N2 C3 C2 178.7(2) . . . . ?
C1 N2 C3 C31 179.8(2) . . . . ?
C17 N2 C3 C31 -0.9(4) . . . . ?
C1 N1 C4 C9 -80.9(3) . . . . ?
C2 N1 C4 C9 98.2(3) . . . . ?
C1 N1 C4 C5 99.4(3) . . . . ?
C2 N1 C4 C5 -81.6(3) . . . . ?
C9 C4 C5 C6 1.7(4) . . . . ?
N1 C4 C5 C6 -178.6(2) . . . . ?
C9 C4 C5 C10 178.0(3) . . . . ?
N1 C4 C5 C10 -2.3(4) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C10 C5 C6 C7 -176.3(3) . . . . ?
C13 O1 C7 C8 16.9(5) . . . . ?
C13 O1 C7 C6 -164.3(3) . . . . ?
C5 C6 C7 O1 179.6(3) . . . . ?
C5 C6 C7 C8 -1.5(5) . . . . ?
O1 C7 C8 C9 179.9(3) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C5 C4 C9 C8 -2.0(4) . . . . ?
N1 C4 C9 C8 178.2(3) . . . . ?
C5 C4 C9 C14 175.6(3) . . . . ?
N1 C4 C9 C14 -4.1(4) . . . . ?
C7 C8 C9 C4 0.6(4) . . . . ?
C7 C8 C9 C14 -177.1(3) . . . . ?
C6 C5 C10 C11 80.7(4) . . . . ?
C4 C5 C10 C11 -95.5(4) . . . . ?
C6 C5 C10 C12 -44.3(4) . . . . ?
C4 C5 C10 C12 139.5(3) . . . . ?
C4 C9 C14 C15 123.1(3) . . . . ?
C8 C9 C14 C15 -59.3(4) . . . . ?
C4 C9 C14 C16 -112.7(3) . . . . ?
C8 C9 C14 C16 65.0(4) . . . . ?
C1 N2 C17 C18 -86.1(3) . . . . ?
C3 N2 C17 C18 94.7(3) . . . . ?
C1 N2 C17 C22 94.6(3) . . . . ?
C3 N2 C17 C22 -84.6(3) . . . . ?
C22 C17 C18 C19 -2.1(4) . . . . ?
N2 C17 C18 C19 178.6(2) . . . . ?
C22 C17 C18 C23 177.4(3) . . . . ?
N2 C17 C18 C23 -1.8(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C23 C18 C19 C20 -178.9(3) . . . . ?
C26 O2 C20 C19 1.4(5) . . . . ?
C26 O2 C20 C21 -178.9(4) . . . . ?
C18 C19 C20 O2 180.0(3) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
O2 C20 C21 C22 -179.6(3) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C17 -1.4(5) . . . . ?
C20 C21 C22 C27 -179.5(3) . . . . ?
C18 C17 C22 C21 2.5(4) . . . . ?
N2 C17 C22 C21 -178.3(3) . . . . ?
C18 C17 C22 C27 -179.5(3) . . . . ?
N2 C17 C22 C27 -0.2(4) . . . . ?
C17 C18 C23 C24 111.2(3) . . . . ?
C19 C18 C23 C24 -69.3(4) . . . . ?
C17 C18 C23 C25 -124.2(3) . . . . ?
C19 C18 C23 C25 55.4(4) . . . . ?
C21 C22 C27 C28 74.1(4) . . . . ?
C17 C22 C27 C28 -103.9(4) . . . . ?
C21 C22 C27 C29 -50.5(4) . . . . ?
C17 C22 C27 C29 131.5(3) . . . . ?
C32 C33 O3 C34 -172.9(9) . . . . ?
C33 O3 C34 C35 -173.1(8) . . . . ?
C33B O3B C34B C35B -49(7) . . . . ?

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_ABE852
_database_code_depnum_ccdc_archive 'CCDC 1977192'
loop_
_audit_author_name
_audit_author_address
'Pascal Retailleau'
;CNRS
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H40 Ag Cl N2 O2'
_chemical_formula_sum            'C29 H40 Ag Cl N2 O2'
_chemical_formula_weight         591.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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'
H H 0.0000 0.0000 '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                   12.6677(5)
_cell_length_b                   12.5262(6)
_cell_length_c                   19.5459(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.521(4)
_cell_angle_gamma                90
_cell_volume                     3015.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12280
_cell_measurement_theta_min      2.8850
_cell_measurement_theta_max      29.4390

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.46830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Rigaku mm003 X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  
'Rigaku double-bounce Max-Flux multilayer optic'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa single'
_diffrn_detector                 'HPAD Dectris Pilatus R3 200'
_diffrn_reflns_number            46230
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.691
_diffrn_reflns_theta_max         29.898
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7986
_reflns_number_gt                6277
_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       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0352P)²+0.7917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7975
_refine_ls_number_parameters     368
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.35731(2) 0.77598(2) 0.72913(2) 0.04197(6) Uani 1 1 d . . . . .
Cl1 Cl 0.46430(4) 0.81113(5) 0.84133(3) 0.05518(13) Uani 1 1 d . . . . .
O1 O -0.14773(12) 0.99265(12) 0.68172(9) 0.0622(4) Uani 1 1 d . . . . .
O2 O 0.72023(13) 0.49230(18) 0.63946(13) 0.0973(7) Uani 1 1 d . . . . .
N1 N 0.17586(11) 0.77790(12) 0.58812(8) 0.0381(3) Uani 1 1 d . . . . .
N2 N 0.31677(12) 0.69083(14) 0.57863(8) 0.0416(3) Uani 1 1 d . . . . .
C1 C 0.27465(14) 0.74589(14) 0.62578(9) 0.0374(4) Uani 1 1 d . . . . .
C2 C 0.15695(16) 0.74289(17) 0.51913(10) 0.0488(5) Uani 1 1 d . . . . .
H2 H 0.094979 0.755210 0.483729 0.059 Uiso 1 1 calc R U . . .
C3 C 0.24503(16) 0.68786(19) 0.51316(10) 0.0513(5) Uani 1 1 d . . . . .
H3 H 0.255913 0.654237 0.472948 0.062 Uiso 1 1 calc R U . . .
C4 C 0.09675(12) 0.83679(14) 0.61592(9) 0.0368(4) Uani 1 1 d . . . . .
C5 C 0.09821(13) 0.94830(15) 0.61420(9) 0.0370(4) Uani 1 1 d . . . . .
C6 C 0.01664(14) 1.00305(15) 0.63728(9) 0.0409(4) Uani 1 1 d . . . . .
H6 H 0.016096 1.077295 0.637561 0.049 Uiso 1 1 calc R U . . .
C7 C -0.06315(14) 0.94698(16) 0.65966(10) 0.0439(4) Uani 1 1 d . . . . .
C8 C -0.06129(15) 0.83606(16) 0.66167(11) 0.0479(4) Uani 1 1 d . . . . .
H8 H -0.114872 0.799732 0.677665 0.057 Uiso 1 1 calc R U . . .
C9 C 0.01883(14) 0.77846(15) 0.64031(11) 0.0439(4) Uani 1 1 d . . . . .
C10 C 0.18559(15) 1.00969(17) 0.58879(11) 0.0483(4) Uani 1 1 d . . . . .
H10 H 0.221835 0.959661 0.563228 0.058 Uiso 1 1 calc R U . . .
C11 C 0.27058(19) 1.0539(2) 0.65019(15) 0.0776(8) Uani 1 1 d . . . . .
H11A H 0.327894 1.086529 0.632989 0.116 Uiso 1 1 calc R U . . .
H11B H 0.299765 0.996892 0.681819 0.116 Uiso 1 1 calc R U . . .
H11C H 0.237851 1.106186 0.674615 0.116 Uiso 1 1 calc R U . . .
C12 C 0.13932(19) 1.1013(2) 0.53856(12) 0.0649(6) Uani 1 1 d . . . . .
H12A H 0.195795 1.130735 0.519015 0.097 Uiso 1 1 calc R U . . .
H12B H 0.111202 1.155768 0.563937 0.097 Uiso 1 1 calc R U . . .
H12C H 0.082031 1.074615 0.501292 0.097 Uiso 1 1 calc R U . . .
C13 C -0.1545(3) 1.1048(2) 0.6830(2) 0.0912(10) Uani 1 1 d . . . . .
H13A H -0.215126 1.125451 0.701783 0.137 Uiso 1 1 calc R U . . .
H13B H -0.164239 1.132188 0.636105 0.137 Uiso 1 1 calc R U . . .
H13C H -0.088859 1.133303 0.712150 0.137 Uiso 1 1 calc R U . . .
C14 C 0.01898(17) 0.65687(17) 0.64319(14) 0.0605(6) Uani 1 1 d . . . . .
H14 H 0.092757 0.632435 0.644005 0.073 Uiso 1 1 calc R U . . .
C15 C -0.0116(2) 0.6142(2) 0.70926(15) 0.0815(8) Uani 1 1 d . . . . .
H15A H 0.001885 0.538734 0.713007 0.122 Uiso 1 1 calc R U . . .
H15B H -0.087134 0.627562 0.706274 0.122 Uiso 1 1 calc R U . . .
H15C H 0.031340 0.649418 0.749979 0.122 Uiso 1 1 calc R U . . .
C16 C -0.0572(3) 0.6093(2) 0.57804(16) 0.0835(8) Uani 1 1 d . . . . .
H16A H -0.053319 0.532790 0.580464 0.125 Uiso 1 1 calc R U . . .
H16B H -0.035862 0.633306 0.536609 0.125 Uiso 1 1 calc R U . . .
H16C H -0.130257 0.631837 0.576099 0.125 Uiso 1 1 calc R U . . .
C17 C 0.42154(14) 0.63837(16) 0.59561(9) 0.0429(4) Uani 1 1 d . . . . .
C18 C 0.51377(16) 0.69733(19) 0.59250(12) 0.0533(5) Uani 1 1 d . . . . .
C19 C 0.61257(17) 0.6431(2) 0.60818(14) 0.0658(6) Uani 1 1 d . . . . .
H19 H 0.675909 0.679623 0.606649 0.079 Uiso 1 1 calc R U . . .
C20 C 0.61818(17) 0.5363(2) 0.62593(13) 0.0641(6) Uani 1 1 d . . . . .
C21 C 0.52651(17) 0.48097(19) 0.63018(12) 0.0579(5) Uani 1 1 d . . . . .
H21 H 0.531996 0.409680 0.643840 0.069 Uiso 1 1 calc R U . . .
C22 C 0.42526(15) 0.53048(17) 0.61424(10) 0.0457(4) Uani 1 1 d . . . . .
C23 C 0.5091(2) 0.8159(2) 0.57337(15) 0.0681(6) Uani 1 1 d D . . . .
H23A H 0.432300 0.836343 0.560762 0.082 Uiso 0.57(3) 1 calc R U P A 1
H23B H 0.439419 0.844575 0.578582 0.082 Uiso 0.43(3) 1 calc R U P A 2
C24 C 0.5639(9) 0.8834(11) 0.6368(5) 0.095(3) Uani 0.57(3) 1 d D . P A 1
H24A H 0.560032 0.957405 0.623735 0.143 Uiso 0.57(3) 1 calc R U P A 1
H24B H 0.638516 0.862429 0.652426 0.143 Uiso 0.57(3) 1 calc R U P A 1
H24C H 0.527442 0.872769 0.674196 0.143 Uiso 0.57(3) 1 calc R U P A 1
C25 C 0.5570(15) 0.8451(12) 0.5116(7) 0.126(5) Uani 0.57(3) 1 d D . P A 1
H25A H 0.549713 0.920539 0.503188 0.189 Uiso 0.57(3) 1 calc R U P A 1
H25B H 0.519171 0.807242 0.470442 0.189 Uiso 0.57(3) 1 calc R U P A 1
H25C H 0.632482 0.825985 0.522114 0.189 Uiso 0.57(3) 1 calc R U P A 1
C24B C 0.5973(19) 0.8813(15) 0.6166(13) 0.139(8) Uani 0.43(3) 1 d D . P A 2
H24D H 0.577552 0.955377 0.611672 0.208 Uiso 0.43(3) 1 calc R U P A 2
H24E H 0.662978 0.870156 0.601117 0.208 Uiso 0.43(3) 1 calc R U P A 2
H24F H 0.608530 0.860776 0.665112 0.208 Uiso 0.43(3) 1 calc R U P A 2
C25B C 0.512(2) 0.8215(14) 0.4958(7) 0.140(8) Uani 0.43(3) 1 d D U P A 2
H25D H 0.474189 0.884511 0.475112 0.210 Uiso 0.43(3) 1 calc R U P A 2
H25E H 0.476728 0.759516 0.471816 0.210 Uiso 0.43(3) 1 calc R U P A 2
H25F H 0.585642 0.824070 0.491661 0.210 Uiso 0.43(3) 1 calc R U P A 2
C26 C 0.7386(2) 0.3934(3) 0.67299(14) 0.0797(8) Uani 1 1 d . . . . .
H26A H 0.813701 0.374338 0.679398 0.120 Uiso 1 1 calc R U . . .
H26B H 0.694109 0.340259 0.644639 0.120 Uiso 1 1 calc R U . . .
H26C H 0.720678 0.397506 0.717995 0.120 Uiso 1 1 calc R U . . .
C27 C 0.32382(16) 0.46886(18) 0.61898(11) 0.0538(5) Uani 1 1 d D . . . .
H27A H 0.262584 0.509420 0.591019 0.065 Uiso 0.616(9) 1 calc R U P B 1
H27B H 0.267835 0.520028 0.624425 0.065 Uiso 0.384(9) 1 calc R U P B 2
C28 C 0.3092(4) 0.4695(5) 0.6911(2) 0.0708(16) Uani 0.616(9) 1 d D . P B 1
H28A H 0.239604 0.439767 0.691716 0.106 Uiso 0.616(9) 1 calc R U P B 1
H28B H 0.313256 0.541489 0.708278 0.106 Uiso 0.616(9) 1 calc R U P B 1
H28C H 0.365307 0.427490 0.720593 0.106 Uiso 0.616(9) 1 calc R U P B 1
C29 C 0.3159(6) 0.3581(5) 0.5863(4) 0.091(2) Uani 0.616(9) 1 d D . P B 1
H29A H 0.369090 0.312205 0.614927 0.136 Uiso 0.616(9) 1 calc R U P B 1
H29B H 0.329083 0.362714 0.539948 0.136 Uiso 0.616(9) 1 calc R U P B 1
H29C H 0.244681 0.329603 0.583318 0.136 Uiso 0.616(9) 1 calc R U P B 1
C28B C 0.3459(6) 0.3886(10) 0.6847(4) 0.082(3) Uani 0.384(9) 1 d D . P B 2
H28D H 0.277897 0.367229 0.694197 0.123 Uiso 0.384(9) 1 calc R U P B 2
H28E H 0.389166 0.423772 0.725327 0.123 Uiso 0.384(9) 1 calc R U P B 2
H28F H 0.383700 0.326711 0.673984 0.123 Uiso 0.384(9) 1 calc R U P B 2
C29B C 0.2820(12) 0.4057(12) 0.5562(4) 0.113(5) Uani 0.384(9) 1 d D . P B 2
H29D H 0.216067 0.370924 0.559984 0.169 Uiso 0.384(9) 1 calc R U P B 2
H29E H 0.334734 0.352879 0.551366 0.169 Uiso 0.384(9) 1 calc R U P B 2
H29F H 0.267558 0.451430 0.515651 0.169 Uiso 0.384(9) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.0809(17) . ?
Ag1 Cl1 2.3346(5) . ?
O1 C7 1.370(2) . ?
O1 C13 1.408(3) . ?
O2 C20 1.373(2) . ?
O2 C26 1.396(3) . ?
N1 C1 1.356(2) . ?
N1 C2 1.384(2) . ?
N1 C4 1.449(2) . ?
N2 C1 1.356(2) . ?
N2 C3 1.386(2) . ?
N2 C17 1.448(2) . ?
C2 C3 1.340(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.398(3) . ?
C4 C9 1.398(3) . ?
C5 C6 1.400(2) . ?
C5 C10 1.523(2) . ?
C6 C7 1.383(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(3) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9300 . ?
C9 C14 1.524(3) . ?
C10 C11 1.517(3) . ?
C10 C12 1.534(3) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.528(4) . ?
C14 C15 1.529(4) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.395(3) . ?
C17 C22 1.398(3) . ?
C18 C19 1.394(3) . ?
C18 C23 1.529(3) . ?
C19 C20 1.380(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(3) . ?
C21 C22 1.393(3) . ?
C21 H21 0.9300 . ?
C22 C27 1.520(3) . ?
C23 C24B 1.481(10) . ?
C23 C25 1.517(8) . ?
C23 C25B 1.526(10) . ?
C23 C24 1.527(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29B 1.453(8) . ?
C27 C28 1.464(4) . ?
C27 C29 1.521(5) . ?
C27 C28B 1.604(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 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
C1 Ag1 Cl1 174.82(5) . . ?
C7 O1 C13 118.56(17) . . ?
C20 O2 C26 119.5(2) . . ?
C1 N1 C2 111.27(15) . . ?
C1 N1 C4 125.36(14) . . ?
C2 N1 C4 123.31(14) . . ?
C1 N2 C3 111.33(15) . . ?
C1 N2 C17 124.06(15) . . ?
C3 N2 C17 124.56(15) . . ?
N1 C1 N2 103.96(14) . . ?
N1 C1 Ag1 131.66(12) . . ?
N2 C1 Ag1 124.27(12) . . ?
C3 C2 N1 106.85(16) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 106.59(16) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C9 123.01(15) . . ?
C5 C4 N1 119.06(15) . . ?
C9 C4 N1 117.86(16) . . ?
C4 C5 C6 117.84(16) . . ?
C4 C5 C10 121.81(15) . . ?
C6 C5 C10 120.34(17) . . ?
C7 C6 C5 120.15(17) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O1 C7 C6 124.79(17) . . ?
O1 C7 C8 114.70(16) . . ?
C6 C7 C8 120.51(16) . . ?
C9 C8 C7 121.36(17) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C4 117.09(17) . . ?
C8 C9 C14 120.24(17) . . ?
C4 C9 C14 122.67(17) . . ?
C11 C10 C5 111.20(18) . . ?
C11 C10 C12 109.12(19) . . ?
C5 C10 C12 112.83(16) . . ?
C11 C10 H10 107.8 . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 C16 111.4(2) . . ?
C9 C14 C15 112.5(2) . . ?
C16 C14 C15 109.4(2) . . ?
C9 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 123.07(17) . . ?
C18 C17 N2 118.79(18) . . ?
C22 C17 N2 118.14(16) . . ?
C19 C18 C17 116.8(2) . . ?
C19 C18 C23 120.6(2) . . ?
C17 C18 C23 122.65(18) . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 O2 123.9(2) . . ?
C21 C20 C19 120.70(19) . . ?
O2 C20 C19 115.4(2) . . ?
C20 C21 C22 120.7(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 117.52(18) . . ?
C21 C22 C27 120.50(19) . . ?
C17 C22 C27 121.97(17) . . ?
C24B C23 C25B 110.7(8) . . ?
C25 C23 C24 108.8(7) . . ?
C24B C23 C18 114.6(8) . . ?
C25 C23 C18 115.4(5) . . ?
C25B C23 C18 106.2(7) . . ?
C24 C23 C18 110.8(6) . . ?
C25 C23 H23A 107.2 . . ?
C24 C23 H23A 107.2 . . ?
C18 C23 H23A 107.2 . . ?
C24B C23 H23B 108.4 . . ?
C25B C23 H23B 108.4 . . ?
C18 C23 H23B 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24B H24D 109.5 . . ?
C23 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23 C25B H25D 109.5 . . ?
C23 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29B C27 C22 111.8(5) . . ?
C28 C27 C22 110.8(2) . . ?
C28 C27 C29 113.5(4) . . ?
C22 C27 C29 114.3(3) . . ?
C29B C27 C28B 107.2(6) . . ?
C22 C27 C28B 112.1(3) . . ?
C28 C27 H27A 105.8 . . ?
C22 C27 H27A 105.8 . . ?
C29 C27 H27A 105.8 . . ?
C29B C27 H27B 108.5 . . ?
C22 C27 H27B 108.5 . . ?
C28B C27 H27B 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.3(2) . . . . ?
C4 N1 C1 N2 177.58(16) . . . . ?
C2 N1 C1 Ag1 176.50(15) . . . . ?
C4 N1 C1 Ag1 -6.2(3) . . . . ?
C3 N2 C1 N1 -0.6(2) . . . . ?
C17 N2 C1 N1 -178.25(17) . . . . ?
C3 N2 C1 Ag1 -177.13(15) . . . . ?
C17 N2 C1 Ag1 5.2(3) . . . . ?
C1 N1 C2 C3 0.1(2) . . . . ?
C4 N1 C2 C3 -177.27(18) . . . . ?
N1 C2 C3 N2 -0.4(3) . . . . ?
C1 N2 C3 C2 0.6(3) . . . . ?
C17 N2 C3 C2 178.30(19) . . . . ?
C1 N1 C4 C5 91.0(2) . . . . ?
C2 N1 C4 C5 -92.1(2) . . . . ?
C1 N1 C4 C9 -92.0(2) . . . . ?
C2 N1 C4 C9 84.9(2) . . . . ?
C9 C4 C5 C6 -0.8(3) . . . . ?
N1 C4 C5 C6 176.03(15) . . . . ?
C9 C4 C5 C10 178.67(17) . . . . ?
N1 C4 C5 C10 -4.5(2) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C10 C5 C6 C7 179.37(17) . . . . ?
C13 O1 C7 C6 -1.0(3) . . . . ?
C13 O1 C7 C8 178.5(2) . . . . ?
C5 C6 C7 O1 -178.49(18) . . . . ?
C5 C6 C7 C8 2.1(3) . . . . ?
O1 C7 C8 C9 179.38(18) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C4 -0.7(3) . . . . ?
C7 C8 C9 C14 179.9(2) . . . . ?
C5 C4 C9 C8 1.7(3) . . . . ?
N1 C4 C9 C8 -175.15(16) . . . . ?
C5 C4 C9 C14 -178.91(18) . . . . ?
N1 C4 C9 C14 4.2(3) . . . . ?
C4 C5 C10 C11 -102.1(2) . . . . ?
C6 C5 C10 C11 77.4(2) . . . . ?
C4 C5 C10 C12 134.91(19) . . . . ?
C6 C5 C10 C12 -45.6(2) . . . . ?
C8 C9 C14 C16 83.3(3) . . . . ?
C4 C9 C14 C16 -96.0(2) . . . . ?
C8 C9 C14 C15 -39.9(3) . . . . ?
C4 C9 C14 C15 140.8(2) . . . . ?
C1 N2 C17 C18 -86.6(2) . . . . ?
C3 N2 C17 C18 96.0(2) . . . . ?
C1 N2 C17 C22 93.5(2) . . . . ?
C3 N2 C17 C22 -83.8(2) . . . . ?
C22 C17 C18 C19 0.8(3) . . . . ?
N2 C17 C18 C19 -179.01(19) . . . . ?
C22 C17 C18 C23 -178.8(2) . . . . ?
N2 C17 C18 C23 1.3(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C23 C18 C19 C20 179.6(2) . . . . ?
C26 O2 C20 C21 -13.7(4) . . . . ?
C26 O2 C20 C19 165.4(3) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C18 C19 C20 O2 179.4(2) . . . . ?
O2 C20 C21 C22 -178.7(2) . . . . ?
C19 C20 C21 C22 2.3(4) . . . . ?
C20 C21 C22 C17 -1.5(3) . . . . ?
C20 C21 C22 C27 180.0(2) . . . . ?
C18 C17 C22 C21 -0.1(3) . . . . ?
N2 C17 C22 C21 179.77(17) . . . . ?
C18 C17 C22 C27 178.44(19) . . . . ?
N2 C17 C22 C27 -1.7(3) . . . . ?
C19 C18 C23 C24B -41.4(15) . . . . ?
C17 C18 C23 C24B 138.2(15) . . . . ?
C19 C18 C23 C25 56.3(9) . . . . ?
C17 C18 C23 C25 -124.0(9) . . . . ?
C19 C18 C23 C25B 81.1(12) . . . . ?
C17 C18 C23 C25B -99.2(12) . . . . ?
C19 C18 C23 C24 -67.9(5) . . . . ?
C17 C18 C23 C24 111.8(5) . . . . ?
C21 C22 C27 C29B -82.3(8) . . . . ?
C17 C22 C27 C29B 99.2(8) . . . . ?
C21 C22 C27 C28 84.6(4) . . . . ?
C17 C22 C27 C28 -93.9(4) . . . . ?
C21 C22 C27 C29 -45.1(4) . . . . ?
C17 C22 C27 C29 136.4(4) . . . . ?
C21 C22 C27 C28B 38.2(6) . . . . ?
C17 C22 C27 C28B -140.3(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 Cl1 0.93 2.96 3.883(2) 171.8 2_556 yes
C26 H26C O1 0.96 2.64 3.531(3) 154.7 2_546 yes

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.057

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

data_ABE862_sq
_database_code_depnum_ccdc_archive 'CCDC 1977191'
loop_
_audit_author_name
_audit_author_address
'Pascal Retailleau'
;CNRS
France
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H88 Ag N4 O4, F6 P, C H2 Cl2 [+ solvent]'
_chemical_formula_sum            'C63 H90 Ag Cl2 F6 N4 O4 P [+ solvent]'
_chemical_formula_weight         1291.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'

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

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

_cell_length_a                   20.9271(5)
_cell_length_b                   25.5794(6)
_cell_length_c                   25.7948(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13808.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11250
_cell_measurement_theta_min      2.9770
_cell_measurement_theta_max      29.0060

_exptl_crystal_description       'tiny bit'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             5424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.453
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.79493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector                 'Dectris PILATUS3 R 200K-A area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'Hybrid Photon Counting area detector'

_diffrn_measurement_device       'kappa gonio four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       'ω scans'

_diffrn_radiation_collimation    
'Rigaku Integrated Confocal MaxFlux double bounce multi-layer mirror optics'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray

_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Rigaku micromax 003'
_diffrn_reflns_number            140570
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.507
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9669
_reflns_number_gt                7659
_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       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0270P)²+22.3948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9654
_refine_ls_number_parameters     585
_refine_ls_number_restraints     560
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.034
_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
Ag1 Ag 0.47541(2) 0.500000 0.750000 0.01681(5) Uani 1 2 d S T P . .
N1 N 0.45900(6) 0.39772(5) 0.68276(5) 0.0190(2) Uani 1 1 d . . . . .
N2 N 0.49247(6) 0.46041(5) 0.63520(5) 0.0192(2) Uani 1 1 d D . . . .
C1 C 0.47565(7) 0.44911(6) 0.68503(6) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.46503(7) 0.37726(6) 0.63257(6) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.48563(7) 0.41723(6) 0.60251(6) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.4325(9) 0.3638(12) 0.7277(12) 0.0154(6) Uani 0.186(8) 1 d . . P A 1
C5 C 0.3703(10) 0.3584(10) 0.7306(9) 0.0179(6) Uani 0.186(8) 1 d . . P A 1
C6 C 0.3667(15) 0.3304(15) 0.7733(13) 0.027(4) Uani 0.186(8) 1 d . . P A 1
H6 H 0.323254 0.324994 0.782500 0.032 Uiso 0.186(8) 1 calc R U P A 1
C7 C 0.4030(11) 0.3085(14) 0.8060(11) 0.023(3) Uani 0.186(8) 1 d . . P A 1
C8 C 0.4791(14) 0.3214(10) 0.7928(9) 0.0203(6) Uani 0.186(8) 1 d . . P A 1
H8 H 0.513997 0.308597 0.812553 0.024 Uiso 0.186(8) 1 calc R U P A 1
C9 C 0.4853(11) 0.3510(10) 0.7524(10) 0.0165(6) Uani 0.186(8) 1 d . . P A 1
C10 C 0.3336(13) 0.3730(14) 0.7073(12) 0.0249(7) Uani 0.186(8) 1 d . . P A 1
H10 H 0.357724 0.382192 0.675042 0.030 Uiso 0.186(8) 1 calc R U P A 1
C11 C 0.296(2) 0.4302(16) 0.7199(15) 0.033(5) Uani 0.186(8) 1 d . . P A 1
H11A H 0.258569 0.433614 0.697042 0.049 Uiso 0.186(8) 1 calc R U P A 1
H11B H 0.325142 0.459377 0.713755 0.049 Uiso 0.186(8) 1 calc R U P A 1
H11C H 0.281696 0.430617 0.756103 0.049 Uiso 0.186(8) 1 calc R U P A 1
C12 C 0.2708(19) 0.337(2) 0.6819(17) 0.0376(11) Uani 0.186(8) 1 d . . P A 1
H12A H 0.245038 0.359026 0.659088 0.056 Uiso 0.186(8) 1 calc R U P A 1
H12B H 0.244176 0.323591 0.710214 0.056 Uiso 0.186(8) 1 calc R U P A 1
H12C H 0.287902 0.307295 0.661949 0.056 Uiso 0.186(8) 1 calc R U P A 1
C13 C 0.5514(8) 0.3522(10) 0.7458(10) 0.0201(6) Uani 0.186(8) 1 d . . P A 1
H13 H 0.561422 0.380382 0.720116 0.024 Uiso 0.186(8) 1 calc R U P A 1
C14 C 0.6014(6) 0.3562(8) 0.7911(5) 0.0377(8) Uani 0.186(8) 1 d . . P A 1
H14A H 0.642545 0.368086 0.777184 0.056 Uiso 0.186(8) 1 calc R U P A 1
H14B H 0.606761 0.321820 0.807206 0.056 Uiso 0.186(8) 1 calc R U P A 1
H14C H 0.586165 0.381255 0.817013 0.056 Uiso 0.186(8) 1 calc R U P A 1
C15 C 0.6006(12) 0.3040(9) 0.7355(8) 0.023(4) Uani 0.186(8) 1 d . . P A 1
H15A H 0.639378 0.317243 0.718623 0.034 Uiso 0.186(8) 1 calc R U P A 1
H15B H 0.580194 0.278036 0.712967 0.034 Uiso 0.186(8) 1 calc R U P A 1
H15C H 0.611981 0.287679 0.768578 0.034 Uiso 0.186(8) 1 calc R U P A 1
O1 O 0.3898(9) 0.2823(11) 0.8567(11) 0.029(3) Uani 0.186(8) 1 d . . P A 1
C16 C 0.3240(8) 0.2772(7) 0.8700(7) 0.0368(7) Uani 0.186(8) 1 d . . P A 1
H16A H 0.320278 0.261135 0.904347 0.055 Uiso 0.186(8) 1 calc R U P A 1
H16B H 0.302585 0.255045 0.844292 0.055 Uiso 0.186(8) 1 calc R U P A 1
H16C H 0.303981 0.311783 0.870410 0.055 Uiso 0.186(8) 1 calc R U P A 1
C4B C 0.44478(16) 0.3667(2) 0.7269(2) 0.0154(6) Uani 0.814(8) 1 d . . P A 2
C5B C 0.38023(19) 0.35378(19) 0.73778(18) 0.0179(6) Uani 0.814(8) 1 d . . P A 2
C6B C 0.3640(3) 0.3227(3) 0.7811(2) 0.0213(9) Uani 0.814(8) 1 d . . P A 2
H6B H 0.320871 0.313803 0.788524 0.026 Uiso 0.814(8) 1 calc R U P A 2
C7B C 0.4149(3) 0.3054(3) 0.8130(2) 0.0219(9) Uani 0.814(8) 1 d . . P A 2
C8B C 0.4764(3) 0.31545(19) 0.80190(16) 0.0203(6) Uani 0.814(8) 1 d . . P A 2
H8B H 0.508705 0.301975 0.824011 0.024 Uiso 0.814(8) 1 calc R U P A 2
C9B C 0.4943(2) 0.34538(19) 0.75846(19) 0.0165(6) Uani 0.814(8) 1 d . . P A 2
C13B C 0.56476(15) 0.35587(18) 0.74297(19) 0.0201(6) Uani 0.814(8) 1 d . . P A
2
H13B H 0.563702 0.381980 0.714130 0.024 Uiso 0.814(8) 1 calc R U P A 2
C11B C 0.2935(5) 0.4216(4) 0.7269(4) 0.047(2) Uani 0.814(8) 1 d . . P A 2
H11D H 0.261484 0.436995 0.703720 0.071 Uiso 0.814(8) 1 calc R U P A 2
H11E H 0.326142 0.447770 0.735077 0.071 Uiso 0.814(8) 1 calc R U P A 2
H11F H 0.272725 0.410026 0.758953 0.071 Uiso 0.814(8) 1 calc R U P A 2
C12B C 0.2776(4) 0.3323(4) 0.6896(3) 0.0376(11) Uani 0.814(8) 1 d . . P A 2
H12D H 0.246701 0.344053 0.663552 0.056 Uiso 0.814(8) 1 calc R U P A 2
H12E H 0.254996 0.323043 0.721601 0.056 Uiso 0.814(8) 1 calc R U P A 2
H12F H 0.300512 0.301568 0.676523 0.056 Uiso 0.814(8) 1 calc R U P A 2
C10B C 0.3244(2) 0.3753(3) 0.7005(2) 0.0249(7) Uani 0.814(8) 1 d . . P A 2
H10X H 0.343759 0.387184 0.667090 0.030 Uiso 0.814(8) 1 calc R U P A 2
C14B C 0.59959(12) 0.38198(19) 0.78814(11) 0.0377(8) Uani 0.814(8) 1 d . . P A
2
H14D H 0.643170 0.391012 0.777490 0.056 Uiso 0.814(8) 1 calc R U P A 2
H14E H 0.601227 0.357866 0.817626 0.056 Uiso 0.814(8) 1 calc R U P A 2
H14F H 0.576719 0.413818 0.798256 0.056 Uiso 0.814(8) 1 calc R U P A 2
C15B C 0.5915(4) 0.3057(3) 0.7203(3) 0.0517(17) Uani 0.814(8) 1 d . . P A 2
H15D H 0.636429 0.310908 0.710882 0.077 Uiso 0.814(8) 1 calc R U P A 2
H15E H 0.567060 0.296105 0.689287 0.077 Uiso 0.814(8) 1 calc R U P A 2
H15F H 0.588291 0.277598 0.745993 0.077 Uiso 0.814(8) 1 calc R U P A 2
O1B O 0.40614(19) 0.2749(2) 0.8555(2) 0.0295(8) Uani 0.814(8) 1 d . . P A 2
C16B C 0.34161(17) 0.26217(15) 0.86978(13) 0.0368(7) Uani 0.814(8) 1 d . . P A
2
H16D H 0.341960 0.239916 0.900708 0.055 Uiso 0.814(8) 1 calc R U P A 2
H16E H 0.320831 0.243535 0.841190 0.055 Uiso 0.814(8) 1 calc R U P A 2
H16F H 0.318040 0.294415 0.877220 0.055 Uiso 0.814(8) 1 calc R U P A 2
C17 C 0.51410(14) 0.51022(11) 0.6168(2) 0.0193(6) Uani 0.886(5) 1 d D . P B 1
C18 C 0.46811(11) 0.54755(18) 0.60339(17) 0.0203(5) Uani 0.886(5) 1 d . . P B 1
C19 C 0.48926(17) 0.59560(16) 0.5854(2) 0.0259(7) Uani 0.886(5) 1 d . . P B 1
H19 H 0.459231 0.622272 0.577401 0.031 Uiso 0.886(5) 1 calc R U P B 1
C20 C 0.55432(18) 0.60492(12) 0.57893(13) 0.0269(6) Uani 0.886(5) 1 d . . P B 1
C21 C 0.59872(12) 0.56610(11) 0.59015(8) 0.0264(5) Uani 0.886(5) 1 d . . P B 1
H21 H 0.642836 0.572619 0.584357 0.032 Uiso 0.886(5) 1 calc R U P B 1
C22 C 0.57960(12) 0.51775(9) 0.60976(9) 0.0223(5) Uani 0.886(5) 1 d . . P B 1
C23 C 0.3964(3) 0.5342(3) 0.60553(15) 0.0231(6) Uani 0.886(5) 1 d D . P B 1
H23 H 0.391617 0.498482 0.620783 0.028 Uiso 0.886(5) 1 calc R U P B 1
C24 C 0.36114(17) 0.57300(15) 0.64024(17) 0.0458(9) Uani 0.886(5) 1 d D . P B 1
H24A H 0.316636 0.561832 0.644340 0.069 Uiso 0.886(5) 1 calc R U P B 1
H24B H 0.362297 0.607797 0.624361 0.069 Uiso 0.886(5) 1 calc R U P B 1
H24C H 0.381857 0.574281 0.674287 0.069 Uiso 0.886(5) 1 calc R U P B 1
C25 C 0.36807(13) 0.53360(14) 0.55075(12) 0.0357(6) Uani 0.886(5) 1 d D . P B 1
H25A H 0.323041 0.523236 0.552469 0.054 Uiso 0.886(5) 1 calc R U P B 1
H25B H 0.391663 0.508599 0.529253 0.054 Uiso 0.886(5) 1 calc R U P B 1
H25C H 0.371387 0.568593 0.535510 0.054 Uiso 0.886(5) 1 calc R U P B 1
C26 C 0.62815(10) 0.47546(10) 0.62328(8) 0.0257(5) Uani 0.886(5) 1 d . . P B 1
H26 H 0.607252 0.440924 0.616766 0.031 Uiso 0.886(5) 1 calc R U P B 1
C27 C 0.68879(12) 0.47732(14) 0.59029(10) 0.0369(7) Uani 0.886(5) 1 d . . P B 1
H27A H 0.713545 0.445260 0.595723 0.055 Uiso 0.886(5) 1 calc R U P B 1
H27B H 0.714560 0.507640 0.600399 0.055 Uiso 0.886(5) 1 calc R U P B 1
H27C H 0.677143 0.480240 0.553608 0.055 Uiso 0.886(5) 1 calc R U P B 1
C28 C 0.64545(16) 0.47752(12) 0.68082(12) 0.0312(7) Uani 0.886(5) 1 d . . P B 1
H28A H 0.674552 0.448689 0.689112 0.047 Uiso 0.886(5) 1 calc R U P B 1
H28B H 0.606513 0.474283 0.701679 0.047 Uiso 0.886(5) 1 calc R U P B 1
H28C H 0.666377 0.510892 0.688548 0.047 Uiso 0.886(5) 1 calc R U P B 1
O2 O 0.57937(11) 0.65083(7) 0.56104(7) 0.0379(5) Uani 0.886(5) 1 d D . P B 1
C29 C 0.53539(15) 0.69283(11) 0.55018(10) 0.0430(7) Uani 0.886(5) 1 d D . P B 1
H29A H 0.559300 0.723789 0.539005 0.064 Uiso 0.886(5) 1 calc R U P B 1
H29B H 0.511016 0.701139 0.581551 0.064 Uiso 0.886(5) 1 calc R U P B 1
H29C H 0.505980 0.682107 0.522592 0.064 Uiso 0.886(5) 1 calc R U P B 1
C17B C 0.5033(17) 0.5152(9) 0.618(2) 0.0193(6) Uani 0.114(5) 1 d D . P B 2
C18B C 0.4538(13) 0.5468(17) 0.6026(16) 0.0203(5) Uani 0.114(5) 1 d . . P B 2
C19B C 0.4724(12) 0.6027(12) 0.5840(16) 0.017(4) Uani 0.114(5) 1 d . . P B 2
H19B H 0.440116 0.627588 0.575980 0.020 Uiso 0.114(5) 1 calc R U P B 2
C28B C 0.6395(14) 0.4980(10) 0.6838(11) 0.033(5) Uani 0.114(5) 1 d . . P B 2
H28D H 0.682506 0.483652 0.688914 0.050 Uiso 0.114(5) 1 calc R U P B 2
H28E H 0.608611 0.477317 0.703594 0.050 Uiso 0.114(5) 1 calc R U P B 2
H28F H 0.638505 0.534355 0.695747 0.050 Uiso 0.114(5) 1 calc R U P B 2
C20B C 0.5329(11) 0.6152(9) 0.5795(10) 0.021(3) Uani 0.114(5) 1 d . . P B 2
C21B C 0.5816(12) 0.5844(10) 0.5892(8) 0.0264(5) Uani 0.114(5) 1 d . . P B 2
H21B H 0.623346 0.597842 0.583729 0.032 Uiso 0.114(5) 1 calc R U P B 2
C22B C 0.5761(12) 0.5342(8) 0.6068(9) 0.0223(5) Uani 0.114(5) 1 d . . P B 2
C23B C 0.390(3) 0.538(3) 0.6024(12) 0.0231(6) Uani 0.114(5) 1 d D . P B 2
H23B H 0.387410 0.499931 0.608443 0.028 Uiso 0.114(5) 1 calc R U P B 2
C24B C 0.3495(17) 0.5602(15) 0.6470(16) 0.0458(9) Uani 0.114(5) 1 d D . P B 2
H24D H 0.310795 0.539085 0.650907 0.069 Uiso 0.114(5) 1 calc R U P B 2
H24E H 0.337687 0.596504 0.639462 0.069 Uiso 0.114(5) 1 calc R U P B 2
H24F H 0.374298 0.559012 0.679269 0.069 Uiso 0.114(5) 1 calc R U P B 2
C25B C 0.3524(13) 0.5448(14) 0.5518(12) 0.0357(6) Uani 0.114(5) 1 d D . P B 2
H25D H 0.311868 0.525822 0.554459 0.054 Uiso 0.114(5) 1 calc R U P B 2
H25E H 0.377448 0.530680 0.522913 0.054 Uiso 0.114(5) 1 calc R U P B 2
H25F H 0.343838 0.581965 0.545697 0.054 Uiso 0.114(5) 1 calc R U P B 2
C26B C 0.6213(9) 0.4958(9) 0.6223(8) 0.0257(5) Uani 0.114(5) 1 d . . P B 2
H26B H 0.603586 0.460426 0.614140 0.031 Uiso 0.114(5) 1 calc R U P B 2
C27B C 0.6872(8) 0.5032(8) 0.5915(7) 0.026(4) Uani 0.114(5) 1 d . . P B 2
H27D H 0.679051 0.501849 0.554077 0.039 Uiso 0.114(5) 1 calc R U P B 2
H27E H 0.716862 0.475176 0.601071 0.039 Uiso 0.114(5) 1 calc R U P B 2
H27F H 0.706029 0.537105 0.600420 0.039 Uiso 0.114(5) 1 calc R U P B 2
O2B O 0.5466(8) 0.6681(7) 0.5611(6) 0.037(4) Uani 0.114(5) 1 d D . P B 2
C29B C 0.6082(11) 0.6830(12) 0.5442(12) 0.079(8) Uani 0.114(5) 1 d D U P B 2
H29D H 0.624420 0.656975 0.519625 0.119 Uiso 0.114(5) 1 calc R U P B 2
H29E H 0.636966 0.685010 0.574146 0.119 Uiso 0.114(5) 1 calc R U P B 2
H29F H 0.605903 0.717183 0.527283 0.119 Uiso 0.114(5) 1 calc R U P B 2
C30 C 0.45041(9) 0.32182(7) 0.61905(7) 0.0310(4) Uani 1 1 d . . . . .
H30A H 0.404100 0.316250 0.620306 0.046 Uiso 1 1 calc R U . . .
H30B H 0.471406 0.298511 0.643927 0.046 Uiso 1 1 calc R U . . .
H30C H 0.466106 0.314292 0.584046 0.046 Uiso 1 1 calc R U . . .
C31 C 0.49904(9) 0.41922(7) 0.54580(6) 0.0287(3) Uani 1 1 d . . . . .
H31A H 0.474990 0.391547 0.528203 0.043 Uiso 1 1 calc R U . . .
H31B H 0.544864 0.414090 0.539853 0.043 Uiso 1 1 calc R U . . .
H31C H 0.486080 0.453327 0.532059 0.043 Uiso 1 1 calc R U . . .
P1 P 0.34263(6) 0.19562(4) 0.54931(4) 0.0355(2) Uani 0.5 1 d D . P C 1
F1 F 0.31529(16) 0.23378(11) 0.50576(12) 0.0662(8) Uani 0.5 1 d D . P C 1
F2 F 0.37201(18) 0.15677(12) 0.59160(14) 0.0683(9) Uani 0.5 1 d D . P C 1
F3 F 0.3647(2) 0.15555(15) 0.50572(14) 0.0775(11) Uani 0.5 1 d D . P C 1
F4 F 0.27532(17) 0.16645(16) 0.55247(16) 0.0663(10) Uani 0.5 1 d D . P C 1
F5 F 0.32026(16) 0.23485(12) 0.59353(12) 0.0660(8) Uani 0.5 1 d D . P C 1
F6 F 0.40966(14) 0.22486(12) 0.54674(11) 0.0602(7) Uani 0.5 1 d D . P C 1
Cl1 Cl 0.32328(14) 0.16578(11) 0.61154(8) 0.1171(8) Uani 0.5 1 d . . P D 2
Cl2 Cl 0.37406(10) 0.18907(10) 0.50825(11) 0.1024(7) Uani 0.5 1 d . . P D 2
C100 C 0.3063(4) 0.1696(5) 0.5441(3) 0.084(3) Uani 0.5 1 d . . P D 2
H10A H 0.291638 0.135050 0.531648 0.101 Uiso 0.5 1 calc R U P D 2
H10B H 0.271335 0.195029 0.538377 0.101 Uiso 0.5 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.1220(15) . ?
Ag1 C1 2.1221(15) 8_456 ?
N1 C1 1.3613(19) . ?
N1 C2 1.4022(19) . ?
N1 C4B 1.420(6) . ?
N1 C4 1.55(3) . ?
N2 C1 1.3635(19) . ?
N2 C3 1.397(2) . ?
N2 C17 1.433(3) . ?
N2 C17B 1.489(18) . ?
C2 C3 1.354(2) . ?
C2 C30 1.492(2) . ?
C3 C31 1.490(2) . ?
C4 C5 1.31(3) . ?
C4 C9 1.32(3) . ?
C4 C6 2.00(4) . ?
C5 C10 1.05(3) . ?
C5 C6 1.31(3) . ?
C6 C7 1.27(3) . ?
C6 H6 0.9500 . ?
C7 O1 1.49(3) . ?
C7 C8 1.66(4) . ?
C8 C9 1.29(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.39(3) . ?
C10 C11 1.69(5) . ?
C10 C12 1.74(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.57(3) . ?
C13 C15 1.63(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.96(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O1 C16 1.42(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4B C5B 1.418(5) . ?
C4B C9B 1.426(5) . ?
C5B C6B 1.413(5) . ?
C5B C10B 1.610(6) . ?
C6B C7B 1.416(6) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.343(8) . ?
C7B O1B 1.358(7) . ?
C8B C9B 1.408(5) . ?
C8B H8B 0.9500 . ?
C9B C13B 1.552(5) . ?
C13B C15B 1.518(8) . ?
C13B C14B 1.528(5) . ?
C13B H13B 1.0000 . ?
C11B C10B 1.510(11) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C10B 1.501(11) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C10B H10X 1.0000 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
O1B C16B 1.437(4) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 C22 1.396(4) . ?
C17 C18 1.399(4) . ?
C18 C19 1.387(6) . ?
C18 C23 1.540(8) . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 O2 1.366(3) . ?
C20 C21 1.390(3) . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C26 1.524(3) . ?
C23 C24 1.527(4) . ?
C23 C25 1.533(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.529(3) . ?
C26 C28 1.529(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O2 C29 1.442(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C17B C18B 1.37(4) . ?
C17B C22B 1.62(4) . ?
C18B C23B 1.35(6) . ?
C18B C19B 1.56(5) . ?
C19B C20B 1.31(3) . ?
C19B H19B 0.9500 . ?
C28B C26B 1.63(3) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C20B C21B 1.31(3) . ?
C20B O2B 1.46(3) . ?
C21B C22B 1.37(3) . ?
C21B H21B 0.9500 . ?
C22B C26B 1.42(3) . ?
C23B C25B 1.532(16) . ?
C23B C24B 1.535(17) . ?
C23B H23B 1.0000 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B C27B 1.60(3) . ?
C26B H26B 1.0000 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
O2B C29B 1.412(16) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
P1 F5 1.590(3) . ?
P1 F3 1.590(3) . ?
P1 F6 1.591(3) . ?
P1 F1 1.594(3) . ?
P1 F4 1.596(3) . ?
P1 F2 1.599(3) . ?
Cl1 C100 1.777(8) . ?
Cl2 C100 1.765(8) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C1 179.72(8) . 8_456 ?
C1 N1 C2 112.16(13) . . ?
C1 N1 C4B 124.0(3) . . ?
C2 N1 C4B 123.4(3) . . ?
C1 N1 C4 126.8(11) . . ?
C2 N1 C4 120.9(11) . . ?
C1 N2 C3 112.02(13) . . ?
C1 N2 C17 125.6(3) . . ?
C3 N2 C17 122.4(3) . . ?
C1 N2 C17B 122(2) . . ?
C3 N2 C17B 125(2) . . ?
N1 C1 N2 103.31(12) . . ?
N1 C1 Ag1 128.74(11) . . ?
N2 C1 Ag1 127.95(11) . . ?
C3 C2 N1 105.99(13) . . ?
C3 C2 C30 130.50(15) . . ?
N1 C2 C30 123.51(15) . . ?
C2 C3 N2 106.51(14) . . ?
C2 C3 C31 130.38(15) . . ?
N2 C3 C31 123.11(14) . . ?
C5 C4 C9 141(3) . . ?
C5 C4 N1 117(2) . . ?
C9 C4 N1 101.6(17) . . ?
C5 C4 C6 40.3(14) . . ?
C9 C4 C6 101(2) . . ?
N1 C4 C6 157.6(18) . . ?
C10 C5 C4 131(3) . . ?
C10 C5 C6 129(3) . . ?
C4 C5 C6 99(2) . . ?
C7 C6 C5 140(3) . . ?
C7 C6 C4 100(2) . . ?
C5 C6 C4 40.2(14) . . ?
C7 C6 H6 110.0 . . ?
C5 C6 H6 110.0 . . ?
C4 C6 H6 150.1 . . ?
C6 C7 O1 132(2) . . ?
C6 C7 C8 110(2) . . ?
O1 C7 C8 116.5(16) . . ?
C9 C8 C7 112(2) . . ?
C9 C8 H8 123.9 . . ?
C7 C8 H8 123.9 . . ?
C8 C9 C4 117(3) . . ?
C8 C9 C13 102(2) . . ?
C4 C9 C13 140(3) . . ?
C5 C10 C11 123(3) . . ?
C5 C10 C12 126(3) . . ?
C11 C10 C12 100(3) . . ?
C5 C10 H10 101.1 . . ?
C11 C10 H10 101.1 . . ?
C12 C10 H10 101.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 125(2) . . ?
C9 C13 C15 129(2) . . ?
C14 C13 C15 75.5(14) . . ?
C9 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C14 C15 53.6(12) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 87.2 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 72.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C15 C14 H14C 160.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C14 50.9(12) . . ?
C13 C15 H15A 109.5 . . ?
C14 C15 H15A 94.7 . . ?
C13 C15 H15B 109.5 . . ?
C14 C15 H15B 154.0 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C14 C15 H15C 69.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O1 C7 115.4(18) . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5B C4B N1 119.2(4) . . ?
C5B C4B C9B 119.3(5) . . ?
N1 C4B C9B 121.3(3) . . ?
C6B C5B C4B 121.1(4) . . ?
C6B C5B C10B 119.4(5) . . ?
C4B C5B C10B 119.6(5) . . ?
C5B C6B C7B 117.0(5) . . ?
C5B C6B H6B 121.5 . . ?
C7B C6B H6B 121.5 . . ?
C8B C7B O1B 114.3(3) . . ?
C8B C7B C6B 122.5(4) . . ?
O1B C7B C6B 123.2(5) . . ?
C7B C8B C9B 121.9(4) . . ?
C7B C8B H8B 119.0 . . ?
C9B C8B H8B 119.0 . . ?
C8B C9B C4B 117.9(4) . . ?
C8B C9B C13B 123.5(4) . . ?
C4B C9B C13B 118.5(4) . . ?
C15B C13B C14B 119.2(5) . . ?
C15B C13B C9B 107.7(5) . . ?
C14B C13B C9B 109.4(4) . . ?
C15B C13B H13B 106.6 . . ?
C14B C13B H13B 106.6 . . ?
C9B C13B H13B 106.6 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C12B C10B C11B 112.3(7) . . ?
C12B C10B C5B 109.5(5) . . ?
C11B C10B C5B 108.1(6) . . ?
C12B C10B H10X 108.9 . . ?
C11B C10B H10X 108.9 . . ?
C5B C10B H10X 108.9 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C7B O1B C16B 117.6(4) . . ?
O1B C16B H16D 109.5 . . ?
O1B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O1B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C22 C17 C18 123.3(2) . . ?
C22 C17 N2 118.4(2) . . ?
C18 C17 N2 118.1(3) . . ?
C19 C18 C17 117.9(2) . . ?
C19 C18 C23 121.3(4) . . ?
C17 C18 C23 120.7(4) . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
O2 C20 C21 115.3(3) . . ?
O2 C20 C19 124.2(3) . . ?
C21 C20 C19 120.4(2) . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 116.8(2) . . ?
C21 C22 C26 121.4(2) . . ?
C17 C22 C26 121.78(19) . . ?
C24 C23 C25 111.1(3) . . ?
C24 C23 C18 110.4(6) . . ?
C25 C23 C18 110.3(4) . . ?
C24 C23 H23 108.3 . . ?
C25 C23 H23 108.3 . . ?
C18 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 113.8(2) . . ?
C22 C26 C28 110.8(2) . . ?
C27 C26 C28 110.0(2) . . ?
C22 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
C28 C26 H26 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 O2 C29 117.5(2) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18B C17B N2 122(3) . . ?
C18B C17B C22B 119(2) . . ?
N2 C17B C22B 119(2) . . ?
C23B C18B C17B 131(5) . . ?
C23B C18B C19B 113(4) . . ?
C17B C18B C19B 116(2) . . ?
C20B C19B C18B 119(2) . . ?
C20B C19B H19B 120.3 . . ?
C18B C19B H19B 120.3 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C19B C20B C21B 126(2) . . ?
C19B C20B O2B 116(2) . . ?
C21B C20B O2B 118(2) . . ?
C20B C21B C22B 124(2) . . ?
C20B C21B H21B 117.9 . . ?
C22B C21B H21B 117.9 . . ?
C21B C22B C26B 133(2) . . ?
C21B C22B C17B 115(2) . . ?
C26B C22B C17B 111.6(18) . . ?
C18B C23B C25B 120(4) . . ?
C18B C23B C24B 119(4) . . ?
C25B C23B C24B 108(3) . . ?
C18B C23B H23B 102.1 . . ?
C25B C23B H23B 102.1 . . ?
C24B C23B H23B 102.1 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C22B C26B C27B 110.6(17) . . ?
C22B C26B C28B 113.9(17) . . ?
C27B C26B C28B 106.0(17) . . ?
C22B C26B H26B 108.7 . . ?
C27B C26B H26B 108.7 . . ?
C28B C26B H26B 108.7 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C29B O2B C20B 122(2) . . ?
O2B C29B H29D 109.5 . . ?
O2B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
O2B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C2 C30 H30A 109.5 . . ?
C2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F5 P1 F3 179.0(2) . . ?
F5 P1 F6 89.59(17) . . ?
F3 P1 F6 91.0(2) . . ?
F5 P1 F1 90.77(17) . . ?
F3 P1 F1 90.03(19) . . ?
F6 P1 F1 89.96(17) . . ?
F5 P1 F4 89.9(2) . . ?
F3 P1 F4 89.5(2) . . ?
F6 P1 F4 179.4(2) . . ?
F1 P1 F4 90.3(2) . . ?
F5 P1 F2 90.92(19) . . ?
F3 P1 F2 88.3(2) . . ?
F6 P1 F2 88.95(18) . . ?
F1 P1 F2 178.0(2) . . ?
F4 P1 F2 90.8(2) . . ?
Cl2 C100 Cl1 111.6(5) . . ?
Cl2 C100 H10A 109.3 . . ?
Cl1 C100 H10A 109.3 . . ?
Cl2 C100 H10B 109.3 . . ?
Cl1 C100 H10B 109.3 . . ?
H10A C100 H10B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.19(16) . . . . ?
C4B N1 C1 N2 172.5(2) . . . . ?
C4 N1 C1 N2 -176.9(11) . . . . ?
C2 N1 C1 Ag1 179.57(11) . . . . ?
C4B N1 C1 Ag1 -7.7(3) . . . . ?
C4 N1 C1 Ag1 2.9(11) . . . . ?
C3 N2 C1 N1 0.77(16) . . . . ?
C17 N2 C1 N1 -179.89(19) . . . . ?
C17B N2 C1 N1 169.1(17) . . . . ?
C3 N2 C1 Ag1 -178.99(10) . . . . ?
C17 N2 C1 Ag1 0.3(3) . . . . ?
C17B N2 C1 Ag1 -10.7(17) . . . . ?
C1 N1 C2 C3 -0.46(17) . . . . ?
C4B N1 C2 C3 -173.2(2) . . . . ?
C4 N1 C2 C3 176.5(10) . . . . ?
C1 N1 C2 C30 179.54(15) . . . . ?
C4B N1 C2 C30 6.8(3) . . . . ?
C4 N1 C2 C30 -3.5(10) . . . . ?
N1 C2 C3 N2 0.89(17) . . . . ?
C30 C2 C3 N2 -179.11(16) . . . . ?
N1 C2 C3 C31 -178.42(16) . . . . ?
C30 C2 C3 C31 1.6(3) . . . . ?
C1 N2 C3 C2 -1.08(17) . . . . ?
C17 N2 C3 C2 179.56(19) . . . . ?
C17B N2 C3 C2 -168.9(17) . . . . ?
C1 N2 C3 C31 178.29(15) . . . . ?
C17 N2 C3 C31 -1.1(3) . . . . ?
C17B N2 C3 C31 10.5(17) . . . . ?
C1 N1 C4 C5 96(2) . . . . ?
C2 N1 C4 C5 -80(3) . . . . ?
C1 N1 C4 C9 -82(2) . . . . ?
C2 N1 C4 C9 102(2) . . . . ?
C1 N1 C4 C6 92(6) . . . . ?
C2 N1 C4 C6 -85(6) . . . . ?
C9 C4 C5 C10 177(4) . . . . ?
N1 C4 C5 C10 0(5) . . . . ?
C6 C4 C5 C10 178(5) . . . . ?
C9 C4 C5 C6 0(5) . . . . ?
N1 C4 C5 C6 -177(3) . . . . ?
C10 C5 C6 C7 178(5) . . . . ?
C4 C5 C6 C7 -4(7) . . . . ?
C10 C5 C6 C4 -178(5) . . . . ?
C5 C6 C7 O1 172(5) . . . . ?
C4 C6 C7 O1 170(4) . . . . ?
C5 C6 C7 C8 4(7) . . . . ?
C4 C6 C7 C8 1(4) . . . . ?
C6 C7 C8 C9 0(4) . . . . ?
O1 C7 C8 C9 -170(3) . . . . ?
C7 C8 C9 C4 -3(4) . . . . ?
C7 C8 C9 C13 -174(2) . . . . ?
C5 C4 C9 C8 4(6) . . . . ?
N1 C4 C9 C8 -179(2) . . . . ?
C6 C4 C9 C8 3(3) . . . . ?
C5 C4 C9 C13 171(4) . . . . ?
N1 C4 C9 C13 -12(5) . . . . ?
C6 C4 C9 C13 170(4) . . . . ?
C4 C5 C10 C11 -92(5) . . . . ?
C6 C5 C10 C11 84(5) . . . . ?
C4 C5 C10 C12 131(4) . . . . ?
C6 C5 C10 C12 -52(6) . . . . ?
C8 C9 C13 C14 -40(3) . . . . ?
C4 C9 C13 C14 152(4) . . . . ?
C8 C9 C13 C15 60(4) . . . . ?
C4 C9 C13 C15 -108(4) . . . . ?
C9 C13 C14 C15 128(3) . . . . ?
C9 C13 C15 C14 -123(3) . . . . ?
C6 C7 O1 C16 5(6) . . . . ?
C8 C7 O1 C16 173(2) . . . . ?
C1 N1 C4B C5B 105.0(5) . . . . ?
C2 N1 C4B C5B -83.1(5) . . . . ?
C1 N1 C4B C9B -79.3(6) . . . . ?
C2 N1 C4B C9B 92.6(5) . . . . ?
N1 C4B C5B C6B 179.6(5) . . . . ?
C9B C4B C5B C6B 3.8(8) . . . . ?
N1 C4B C5B C10B -1.1(8) . . . . ?
C9B C4B C5B C10B -176.9(5) . . . . ?
C4B C5B C6B C7B 0.2(9) . . . . ?
C10B C5B C6B C7B -179.1(6) . . . . ?
C5B C6B C7B C8B -3.2(11) . . . . ?
C5B C6B C7B O1B -179.2(7) . . . . ?
O1B C7B C8B C9B 178.4(6) . . . . ?
C6B C7B C8B C9B 2.0(11) . . . . ?
C7B C8B C9B C4B 2.2(9) . . . . ?
C7B C8B C9B C13B -177.3(6) . . . . ?
C5B C4B C9B C8B -4.9(8) . . . . ?
N1 C4B C9B C8B 179.4(5) . . . . ?
C5B C4B C9B C13B 174.5(5) . . . . ?
N1 C4B C9B C13B -1.2(8) . . . . ?
C8B C9B C13B C15B 73.8(6) . . . . ?
C4B C9B C13B C15B -105.7(5) . . . . ?
C8B C9B C13B C14B -57.2(6) . . . . ?
C4B C9B C13B C14B 123.4(5) . . . . ?
C6B C5B C10B C12B -44.6(8) . . . . ?
C4B C5B C10B C12B 136.1(6) . . . . ?
C6B C5B C10B C11B 78.1(8) . . . . ?
C4B C5B C10B C11B -101.3(7) . . . . ?
C8B C7B O1B C16B -179.8(6) . . . . ?
C6B C7B O1B C16B -3.4(11) . . . . ?
C1 N2 C17 C22 100.3(4) . . . . ?
C3 N2 C17 C22 -80.4(5) . . . . ?
C1 N2 C17 C18 -84.1(5) . . . . ?
C3 N2 C17 C18 95.2(4) . . . . ?
C22 C17 C18 C19 -4.4(8) . . . . ?
N2 C17 C18 C19 -179.7(4) . . . . ?
C22 C17 C18 C23 172.0(4) . . . . ?
N2 C17 C18 C23 -3.3(7) . . . . ?
C17 C18 C19 C20 2.8(8) . . . . ?
C23 C18 C19 C20 -173.6(4) . . . . ?
C18 C19 C20 O2 179.4(4) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
O2 C20 C21 C22 178.6(2) . . . . ?
C19 C20 C21 C22 -2.3(5) . . . . ?
C20 C21 C22 C17 0.8(4) . . . . ?
C20 C21 C22 C26 -178.6(2) . . . . ?
C18 C17 C22 C21 2.6(7) . . . . ?
N2 C17 C22 C21 177.9(3) . . . . ?
C18 C17 C22 C26 -178.0(4) . . . . ?
N2 C17 C22 C26 -2.7(6) . . . . ?
C19 C18 C23 C24 -59.5(6) . . . . ?
C17 C18 C23 C24 124.2(5) . . . . ?
C19 C18 C23 C25 63.6(7) . . . . ?
C17 C18 C23 C25 -112.7(6) . . . . ?
C21 C22 C26 C27 -29.7(3) . . . . ?
C17 C22 C26 C27 150.9(3) . . . . ?
C21 C22 C26 C28 94.9(3) . . . . ?
C17 C22 C26 C28 -84.5(4) . . . . ?
C21 C20 O2 C29 -178.4(2) . . . . ?
C19 C20 O2 C29 2.6(5) . . . . ?
C1 N2 C17B C18B -84(5) . . . . ?
C3 N2 C17B C18B 83(4) . . . . ?
C1 N2 C17B C22B 107(3) . . . . ?
C3 N2 C17B C22B -86(4) . . . . ?
N2 C17B C18B C23B 4(8) . . . . ?
C22B C17B C18B C23B 173(4) . . . . ?
N2 C17B C18B C19B -179(3) . . . . ?
C22B C17B C18B C19B -9(6) . . . . ?
C23B C18B C19B C20B -176(3) . . . . ?
C17B C18B C19B C20B 6(6) . . . . ?
C18B C19B C20B C21B 0(5) . . . . ?
C18B C19B C20B O2B 179(3) . . . . ?
C19B C20B C21B C22B -1(5) . . . . ?
O2B C20B C21B C22B 180(2) . . . . ?
C20B C21B C22B C26B -176(3) . . . . ?
C20B C21B C22B C17B -3(4) . . . . ?
C18B C17B C22B C21B 8(5) . . . . ?
N2 C17B C22B C21B 178(3) . . . . ?
C18B C17B C22B C26B -177(4) . . . . ?
N2 C17B C22B C26B -7(5) . . . . ?
C17B C18B C23B C25B -124(6) . . . . ?
C19B C18B C23B C25B 58(6) . . . . ?
C17B C18B C23B C24B 99(7) . . . . ?
C19B C18B C23B C24B -79(6) . . . . ?
C21B C22B C26B C27B -30(3) . . . . ?
C17B C22B C26B C27B 157(2) . . . . ?
C21B C22B C26B C28B 89(3) . . . . ?
C17B C22B C26B C28B -84(3) . . . . ?
C19B C20B O2B C29B -167(3) . . . . ?
C21B C20B O2B C29B 13(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C16 H16A F1 0.98 2.62 3.518(18) 152.3 11_566 yes
C29B H29F Cl2 0.98 2.60 3.56(3) 166.7 9_666 yes

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.057








