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

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

data_d103661
_database_code_depnum_ccdc_archive 'CCDC 2193543'
loop_
_audit_author_name
_audit_author_address
'Dong Liang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-07-29 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H47 Ag N3 O P2, B F4'
_chemical_formula_sum            'C65 H47 Ag B F4 N3 O P2'
_chemical_formula_weight         1142.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P O B F Ag '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3165(2)
_cell_length_b                   26.4496(7)
_cell_length_c                   24.4831(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.443(2)
_cell_angle_gamma                90
_cell_volume                     5995.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9406
_cell_measurement_temperature    124(30)
_cell_measurement_theta_max      75.0880
_cell_measurement_theta_min      2.3940
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    3.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22470
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.954
_diffrn_reflns_theta_min         2.468
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      124(30)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -18.00   1.00    1.86    --  -41.54 -38.00  30.00   98
  2  ω    -92.00 -65.00   1.00    1.86    --  -41.54-148.00 147.00   27
  3  ω     17.00  72.00   1.00    1.86    --   41.54  38.00-120.00   55
  4  ω     80.00 106.00   1.00    1.86    --   41.54  38.00-120.00   26
  5  ω     40.00  82.00   1.00    1.86    --   41.54 -99.00-150.00   42
  6  ω    129.00 178.00   1.00    7.44    --  108.23  15.00-120.00   49
  7  ω     56.00  99.00   1.00    7.44    --  108.23  15.00-120.00   43
  8  ω     45.00  98.00   1.00    7.44    --  108.23 -94.00 -60.00   53
  9  ω     78.00 106.00   1.00    7.44    --  108.23 -94.00 -30.00   28
 10  ω     62.00 112.00   1.00    7.44    --  108.23-125.00 150.00   50
 11  ω     44.00  70.00   1.00    7.44    --  108.23 -45.00-150.00   26
 12  ω     96.00 122.00   1.00    7.44    --  108.23 -45.00-150.00   26
 13  ω     35.00 129.00   1.00    7.44    --  108.23 -45.00 -60.00   94
 14  ω    105.00 176.00   1.00    7.44    --  108.23  77.00   0.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0266672000
_diffrn_orient_matrix_UB_12      0.0574885000
_diffrn_orient_matrix_UB_13      -0.0001736000
_diffrn_orient_matrix_UB_21      -0.1444413000
_diffrn_orient_matrix_UB_22      -0.0077673000
_diffrn_orient_matrix_UB_23      -0.0362812000
_diffrn_orient_matrix_UB_31      -0.0783760000
_diffrn_orient_matrix_UB_32      -0.0052415000
_diffrn_orient_matrix_UB_33      0.0518598000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8518
_reflns_number_total             11394
_reflns_odcompleteness_completeness 95.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.135
_refine_diff_density_min         -2.513
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0798
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1576P)²+37.2497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C27(H27), C64(H64), C65(H65), C6(H6), C16(H16), C25(H25), C8(H8),
 C26(H26), C29(H29), C14(H14), C31(H31), C15(H15), C20(H20), C35(H35), C34(H34),
  C46(H46), C40(H40), C44(H44), C11(H11), C28(H28), C61(H61), C50(H50), C9(H9),
 C41(H41), C17(H17), C53(H53), C43(H43), C55(H55), C62(H62), C45(H45), C23(H23),
  C59(H59), C21(H21), C33(H33), C10(H10), C63(H63), C56(H56), C37(H37),
 C22(H22), C52(H52), C57(H57), C51(H51), C39(H39), C32(H32), C58(H58), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.68485(5) 0.63539(2) 0.82567(2) 0.02514(17) Uani 1 1 d . . . . .
P2 P 0.72863(18) 0.67845(7) 0.91334(7) 0.0232(4) Uani 1 1 d . . . . .
P1 P 0.42890(18) 0.60600(7) 0.80520(7) 0.0233(4) Uani 1 1 d . . . . .
O1 O 0.5073(5) 0.60486(18) 0.9269(2) 0.0249(10) Uani 1 1 d . . . . .
F1 F 0.9308(7) 0.3581(2) 0.7464(2) 0.0519(15) Uani 1 1 d . . . . .
N1 N 0.8123(6) 0.5978(2) 0.7623(2) 0.0208(11) Uani 1 1 d . . . . .
N2 N 0.6805(7) 0.7007(2) 0.7352(2) 0.0249(12) Uani 1 1 d . . . . .
F2 F 0.7661(7) 0.4209(3) 0.7420(3) 0.0641(17) Uani 1 1 d . . . . .
F4 F 0.9823(8) 0.4313(2) 0.7916(3) 0.074(2) Uani 1 1 d . . . . .
N3 N 0.9704(7) 0.6121(2) 0.5213(3) 0.0272(13) Uani 1 1 d . . . . .
F3 F 0.8237(11) 0.3768(3) 0.8212(3) 0.084(3) Uani 1 1 d . . . . .
C1 C 0.8120(7) 0.6216(3) 0.7135(3) 0.0219(13) Uani 1 1 d . . . . .
C5 C 0.8721(7) 0.6042(3) 0.6694(3) 0.0216(13) Uani 1 1 d . . . . .
C2 C 0.7459(7) 0.6717(3) 0.7014(3) 0.0232(14) Uani 1 1 d . . . . .
C7 C 0.9394(7) 0.5310(3) 0.7209(3) 0.0245(14) Uani 1 1 d . . . . .
H7 H 0.9823 0.4993 0.7242 0.029 Uiso 1 1 calc R U . . .
C19 C 1.0486(7) 0.6457(3) 0.5584(3) 0.0215(13) Uani 1 1 d . . . . .
C4 C 0.8512(8) 0.6423(2) 0.6214(3) 0.0235(14) Uani 1 1 d . . . . .
C48 C 0.4563(8) 0.6521(3) 0.9375(3) 0.0267(15) Uani 1 1 d . . . . .
C3 C 0.7676(8) 0.6831(3) 0.6475(3) 0.0270(15) Uani 1 1 d . . . . .
C18 C 0.9935(8) 0.6614(3) 0.6050(3) 0.0255(14) Uani 1 1 d . . . . .
C27 C 1.1667(9) 0.5584(3) 0.3859(3) 0.0311(16) Uani 1 1 d . . . . .
H27 H 1.2107 0.5467 0.3561 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7597(8) 0.6173(3) 0.5721(3) 0.0221(13) Uani 1 1 d . . . . .
C64 C 0.8409(9) 0.8160(3) 0.8587(3) 0.0322(16) Uani 1 1 d . . . . .
H64 H 0.8194 0.8347 0.8267 0.039 Uiso 1 1 calc R U . . .
C65 C 0.7809(8) 0.7693(3) 0.8625(3) 0.0276(15) Uani 1 1 d . . . . .
H65 H 0.7200 0.7563 0.8332 0.033 Uiso 1 1 calc R U . . .
C49 C 0.5540(7) 0.6919(3) 0.9365(3) 0.0249(14) Uani 1 1 d . . . . .
C6 C 0.9380(7) 0.5577(3) 0.6720(3) 0.0219(13) Uani 1 1 d . . . . .
H6 H 0.9797 0.5446 0.6423 0.026 Uiso 1 1 calc R U . . .
C42 C 0.3608(7) 0.5622(3) 0.8544(3) 0.0235(14) Uani 1 1 d . . . . .
C54 C 0.8288(8) 0.6467(3) 0.9702(3) 0.0283(15) Uani 1 1 d . . . . .
C16 C 0.5287(8) 0.5808(3) 0.5335(3) 0.0274(15) Uani 1 1 d . . . . .
H16 H 0.4325 0.5731 0.5365 0.033 Uiso 1 1 calc R U . . .
C25 C 1.1206(8) 0.5504(3) 0.4795(3) 0.0266(14) Uani 1 1 d . . . . .
H25 H 1.1321 0.5328 0.5126 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8772(7) 0.5515(3) 0.7650(3) 0.0217(13) Uani 1 1 d . . . . .
H8 H 0.8799 0.5330 0.7974 0.026 Uiso 1 1 calc R U . . .
C60 C 0.8115(7) 0.7414(3) 0.9104(3) 0.0241(14) Uani 1 1 d . . . . .
C26 C 1.1895(8) 0.5335(3) 0.4364(3) 0.0300(16) Uani 1 1 d . . . . .
H26 H 1.2509 0.5058 0.4408 0.036 Uiso 1 1 calc R U . . .
C47 C 0.4072(7) 0.5665(3) 0.9096(3) 0.0259(15) Uani 1 1 d . . . . .
C36 C 0.2998(8) 0.6581(3) 0.8000(3) 0.0250(14) Uani 1 1 d . . . . .
C24 C 1.0335(8) 0.5936(3) 0.4749(3) 0.0266(15) Uani 1 1 d . . . . .
C29 C 1.0102(8) 0.6183(3) 0.4242(3) 0.0291(15) Uani 1 1 d . . . . .
H29 H 0.9494 0.6462 0.4199 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7363(8) 0.5770(3) 0.4826(3) 0.0252(14) Uani 1 1 d . . . . .
H14 H 0.7759 0.5667 0.4512 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8232(8) 0.6029(3) 0.5251(3) 0.0245(14) Uani 1 1 d . . . . .
C31 C 0.3094(8) 0.5867(3) 0.6961(3) 0.0303(16) Uani 1 1 d . . . . .
H31 H 0.2532 0.6156 0.6984 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5934(8) 0.5672(3) 0.4878(3) 0.0270(15) Uani 1 1 d . . . . .
H15 H 0.5381 0.5507 0.4593 0.032 Uiso 1 1 calc R U . . .
C20 C 1.1826(8) 0.6628(3) 0.5465(3) 0.0274(15) Uani 1 1 d . . . . .
H20 H 1.2173 0.6529 0.5140 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4912(8) 0.5291(3) 0.7367(3) 0.0282(15) Uani 1 1 d . . . . .
H35 H 0.5578 0.5198 0.7661 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4804(9) 0.5008(3) 0.6882(3) 0.0322(16) Uani 1 1 d . . . . .
H34 H 0.5373 0.4722 0.6856 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4029(7) 0.5710(3) 0.7414(3) 0.0226(13) Uani 1 1 d . . . . .
C46 C 0.3654(8) 0.5335(3) 0.9481(3) 0.0304(16) Uani 1 1 d . . . . .
H46 H 0.4003 0.5373 0.9850 0.036 Uiso 1 1 calc R U . . .
C40 C 0.0648(8) 0.6939(3) 0.8022(3) 0.0285(15) Uani 1 1 d . . . . .
H40 H -0.0324 0.6896 0.8065 0.034 Uiso 1 1 calc R U . . .
C44 C 0.2172(8) 0.4906(3) 0.8757(3) 0.0343(17) Uani 1 1 d . . . . .
H44 H 0.1497 0.4658 0.8643 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6294(9) 0.7451(3) 0.7133(3) 0.0300(15) Uani 1 1 d . . . . .
H11 H 0.5807 0.7663 0.7353 0.036 Uiso 1 1 calc R U . . .
C28 C 1.0782(9) 0.6008(3) 0.3804(3) 0.0323(17) Uani 1 1 d . . . . .
H28 H 1.0644 0.6176 0.3469 0.039 Uiso 1 1 calc R U . . .
C61 C 0.9046(7) 0.7613(3) 0.9541(3) 0.0251(14) Uani 1 1 d . . . . .
H61 H 0.9255 0.7428 0.9863 0.030 Uiso 1 1 calc R U . . .
C50 C 0.5104(8) 0.7406(3) 0.9508(3) 0.0307(16) Uani 1 1 d . . . . .
H50 H 0.5753 0.7674 0.9519 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7146(8) 0.7297(3) 0.6254(3) 0.0307(16) Uani 1 1 d . . . . .
H9 H 0.7251 0.7392 0.5894 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1523(8) 0.6517(3) 0.8029(3) 0.0288(15) Uani 1 1 d . . . . .
H41 H 0.1135 0.6194 0.8053 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6144(8) 0.6072(3) 0.5760(3) 0.0271(15) Uani 1 1 d . . . . .
H17 H 0.5729 0.6178 0.6068 0.032 Uiso 1 1 calc R U . . .
C53 C 0.3162(8) 0.6603(3) 0.9507(4) 0.0348(18) Uani 1 1 d . . . . .
H53 H 0.2519 0.6335 0.9512 0.042 Uiso 1 1 calc R U . . .
C43 C 0.2640(8) 0.5232(3) 0.8381(3) 0.0285(15) Uani 1 1 d . . . . .
H43 H 0.2310 0.5193 0.8010 0.034 Uiso 1 1 calc R U . . .
C55 C 0.9361(9) 0.6116(3) 0.9604(4) 0.0367(18) Uani 1 1 d . . . . .
H55 H 0.9513 0.6034 0.9246 0.044 Uiso 1 1 calc R U . . .
C62 C 0.9649(9) 0.8084(3) 0.9492(4) 0.0349(17) Uani 1 1 d . . . . .
H62 H 1.0272 0.8216 0.9780 0.042 Uiso 1 1 calc R U . . .
C45 C 0.2710(9) 0.4943(3) 0.9319(3) 0.0351(18) Uani 1 1 d . . . . .
H45 H 0.2437 0.4712 0.9573 0.042 Uiso 1 1 calc R U . . .
C23 C 1.0745(8) 0.6944(3) 0.6403(3) 0.0297(16) Uani 1 1 d . . . . .
H23 H 1.0378 0.7052 0.6721 0.036 Uiso 1 1 calc R U . . .
C59 C 0.8051(9) 0.6572(3) 1.0246(3) 0.0323(16) Uani 1 1 d . . . . .
H59 H 0.7312 0.6791 1.0316 0.039 Uiso 1 1 calc R U . . .
C21 C 1.2651(8) 0.6945(3) 0.5827(3) 0.0340(17) Uani 1 1 d . . . . .
H21 H 1.3574 0.7040 0.5757 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3825(9) 0.5161(3) 0.6431(3) 0.0346(17) Uani 1 1 d . . . . .
H33 H 0.3733 0.4974 0.6107 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6449(9) 0.7610(3) 0.6608(3) 0.0361(18) Uani 1 1 d . . . . .
H10 H 0.6094 0.7924 0.6487 0.043 Uiso 1 1 calc R U . . .
C63 C 0.9331(9) 0.8362(3) 0.9015(4) 0.0362(18) Uani 1 1 d . . . . .
H63 H 0.9732 0.8681 0.8982 0.043 Uiso 1 1 calc R U . . .
C56 C 1.0196(9) 0.5890(4) 1.0044(4) 0.043(2) Uani 1 1 d . . . . .
H56 H 1.0894 0.5655 0.9975 0.052 Uiso 1 1 calc R U . . .
C37 C 0.3547(10) 0.7063(3) 0.7947(4) 0.042(2) Uani 1 1 d . . . . .
H37 H 0.4529 0.7106 0.7924 0.051 Uiso 1 1 calc R U . . .
C22 C 1.2092(9) 0.7116(3) 0.6292(3) 0.0345(18) Uani 1 1 d . . . . .
H22 H 1.2609 0.7344 0.6527 0.041 Uiso 1 1 calc R U . . .
C52 C 0.2740(9) 0.7085(3) 0.9629(4) 0.046(2) Uani 1 1 d . . . . .
H52 H 0.1800 0.7142 0.9708 0.055 Uiso 1 1 calc R U . . .
C57 C 1.0011(9) 0.6009(4) 1.0581(4) 0.040(2) Uani 1 1 d . . . . .
H57 H 1.0604 0.5864 1.0870 0.048 Uiso 1 1 calc R U . . .
C51 C 0.3700(10) 0.7488(3) 0.9635(4) 0.043(2) Uani 1 1 d . . . . .
H51 H 0.3408 0.7811 0.9724 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1157(9) 0.7421(3) 0.7955(4) 0.0358(18) Uani 1 1 d . . . . .
H39 H 0.0537 0.7697 0.7929 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3005(9) 0.5590(3) 0.6474(3) 0.0363(18) Uani 1 1 d . . . . .
H32 H 0.2381 0.5696 0.6172 0.044 Uiso 1 1 calc R U . . .
C58 C 0.8916(9) 0.6350(3) 1.0685(4) 0.0376(19) Uani 1 1 d . . . . .
H58 H 0.8769 0.6428 1.1045 0.045 Uiso 1 1 calc R U . . .
C38 C 0.2651(10) 0.7480(3) 0.7928(5) 0.052(3) Uani 1 1 d . . . . .
H38 H 0.3035 0.7802 0.7897 0.062 Uiso 1 1 calc R U . . .
B1 B 0.8775(15) 0.3963(4) 0.7762(5) 0.050(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P2 2.4237(17) . ?
Ag1 P1 2.5046(18) . ?
Ag1 N1 2.283(5) . ?
P2 C49 1.817(7) . ?
P2 C54 1.795(8) . ?
P2 C60 1.840(8) . ?
P1 C42 1.836(7) . ?
P1 C36 1.824(7) . ?
P1 C30 1.809(7) . ?
O1 C48 1.373(9) . ?
O1 C47 1.409(8) . ?
F1 B1 1.371(13) . ?
N1 C1 1.350(9) . ?
N1 C8 1.365(9) . ?
N2 C2 1.326(9) . ?
N2 C11 1.355(10) . ?
F2 B1 1.417(14) . ?
F4 B1 1.369(14) . ?
N3 C19 1.414(9) . ?
N3 C24 1.423(9) . ?
N3 C13 1.406(9) . ?
F3 B1 1.362(13) . ?
C1 C5 1.353(10) . ?
C1 C2 1.475(10) . ?
C5 C4 1.544(10) . ?
C5 C6 1.374(10) . ?
C2 C3 1.392(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(10) . ?
C7 C8 1.392(10) . ?
C19 C18 1.367(10) . ?
C19 C20 1.389(10) . ?
C4 C3 1.512(9) . ?
C4 C18 1.516(9) . ?
C4 C12 1.547(10) . ?
C48 C49 1.393(10) . ?
C48 C53 1.396(10) . ?
C3 C9 1.414(10) . ?
C18 C23 1.390(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.396(11) . ?
C27 C28 1.389(12) . ?
C12 C13 1.404(9) . ?
C12 C17 1.394(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.363(11) . ?
C64 C63 1.385(12) . ?
C65 H65 0.9300 . ?
C65 C60 1.387(10) . ?
C49 C50 1.407(10) . ?
C6 H6 0.9300 . ?
C42 C47 1.377(10) . ?
C42 C43 1.399(10) . ?
C54 C55 1.404(11) . ?
C54 C59 1.404(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.377(10) . ?
C16 C17 1.420(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(10) . ?
C25 C24 1.396(11) . ?
C8 H8 0.9300 . ?
C60 C61 1.403(10) . ?
C26 H26 0.9300 . ?
C47 C46 1.374(11) . ?
C36 C41 1.394(10) . ?
C36 C37 1.386(11) . ?
C24 C29 1.399(11) . ?
C29 H29 0.9300 . ?
C29 C28 1.383(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.421(10) . ?
C14 C15 1.377(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.396(11) . ?
C31 C32 1.395(11) . ?
C15 H15 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.388(11) . ?
C35 H35 0.9300 . ?
C35 C34 1.398(10) . ?
C35 C30 1.392(10) . ?
C34 H34 0.9300 . ?
C34 C33 1.409(12) . ?
C46 H46 0.9300 . ?
C46 C45 1.386(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(11) . ?
C40 C39 1.376(12) . ?
C44 H44 0.9300 . ?
C44 C43 1.368(11) . ?
C44 C45 1.413(12) . ?
C11 H11 0.9300 . ?
C11 C10 1.376(11) . ?
C28 H28 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.378(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.395(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.409(11) . ?
C41 H41 0.9300 . ?
C17 H17 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.377(12) . ?
C43 H43 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.389(13) . ?
C62 H62 0.9300 . ?
C62 C63 1.383(12) . ?
C45 H45 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.390(10) . ?
C59 H59 0.9300 . ?
C59 C58 1.399(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(11) . ?
C33 H33 0.9300 . ?
C33 C32 1.378(12) . ?
C10 H10 0.9300 . ?
C63 H63 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.380(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.381(12) . ?
C22 H22 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.390(12) . ?
C57 H57 0.9300 . ?
C57 C58 1.407(13) . ?
C51 H51 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.410(12) . ?
C32 H32 0.9300 . ?
C58 H58 0.9300 . ?
C38 H38 0.9300 . ?

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
P2 Ag1 P1 112.63(6) . . ?
N1 Ag1 P2 139.22(15) . . ?
N1 Ag1 P1 106.56(14) . . ?
C49 P2 Ag1 107.5(2) . . ?
C49 P2 C60 103.3(3) . . ?
C54 P2 Ag1 119.2(3) . . ?
C54 P2 C49 104.9(3) . . ?
C54 P2 C60 105.7(4) . . ?
C60 P2 Ag1 114.8(2) . . ?
C42 P1 Ag1 117.1(2) . . ?
C36 P1 Ag1 112.7(2) . . ?
C36 P1 C42 104.4(3) . . ?
C30 P1 Ag1 111.3(2) . . ?
C30 P1 C42 102.8(3) . . ?
C30 P1 C36 107.6(3) . . ?
C48 O1 C47 118.7(5) . . ?
C1 N1 Ag1 116.6(4) . . ?
C1 N1 C8 114.8(5) . . ?
C8 N1 Ag1 128.2(4) . . ?
C2 N2 C11 114.9(6) . . ?
C19 N3 C24 120.0(6) . . ?
C13 N3 C19 120.1(6) . . ?
C13 N3 C24 119.1(6) . . ?
N1 C1 C5 126.0(7) . . ?
N1 C1 C2 123.8(6) . . ?
C5 C1 C2 110.3(6) . . ?
C1 C5 C4 110.9(6) . . ?
C1 C5 C6 119.5(6) . . ?
C6 C5 C4 129.6(6) . . ?
N2 C2 C1 127.2(7) . . ?
N2 C2 C3 126.4(7) . . ?
C3 C2 C1 106.5(6) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(6) . . ?
C8 C7 H7 119.7 . . ?
C18 C19 N3 120.9(6) . . ?
C18 C19 C20 120.5(6) . . ?
C20 C19 N3 118.6(6) . . ?
C5 C4 C12 109.1(5) . . ?
C3 C4 C5 99.9(6) . . ?
C3 C4 C18 112.4(6) . . ?
C3 C4 C12 111.7(6) . . ?
C18 C4 C5 112.4(6) . . ?
C18 C4 C12 110.9(6) . . ?
O1 C48 C49 116.4(6) . . ?
O1 C48 C53 122.5(7) . . ?
C49 C48 C53 121.1(7) . . ?
C2 C3 C4 112.5(6) . . ?
C2 C3 C9 118.1(7) . . ?
C9 C3 C4 129.5(7) . . ?
C19 C18 C4 122.8(6) . . ?
C19 C18 C23 118.8(6) . . ?
C23 C18 C4 118.3(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.7(6) . . ?
C13 C12 C4 120.7(6) . . ?
C17 C12 C4 118.9(6) . . ?
C17 C12 C13 120.4(7) . . ?
C65 C64 H64 119.3 . . ?
C65 C64 C63 121.5(8) . . ?
C63 C64 H64 119.3 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C60 119.6(7) . . ?
C60 C65 H65 120.2 . . ?
C48 C49 P2 117.9(5) . . ?
C48 C49 C50 118.6(6) . . ?
C50 C49 P2 123.4(5) . . ?
C5 C6 C7 117.1(6) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C47 C42 P1 119.9(6) . . ?
C47 C42 C43 117.7(7) . . ?
C43 C42 P1 122.4(6) . . ?
C55 C54 P2 119.8(6) . . ?
C59 C54 P2 121.3(6) . . ?
C59 C54 C55 118.9(8) . . ?
C15 C16 H16 121.3 . . ?
C15 C16 C17 117.5(7) . . ?
C17 C16 H16 121.3 . . ?
C26 C25 H25 119.3 . . ?
C26 C25 C24 121.5(7) . . ?
C24 C25 H25 119.3 . . ?
N1 C8 C7 122.2(6) . . ?
N1 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C65 C60 P2 117.9(6) . . ?
C65 C60 C61 119.7(7) . . ?
C61 C60 P2 122.4(6) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(7) . . ?
C25 C26 H26 120.3 . . ?
C42 C47 O1 118.6(6) . . ?
C46 C47 O1 118.8(6) . . ?
C46 C47 C42 122.5(7) . . ?
C41 C36 P1 123.4(6) . . ?
C37 C36 P1 117.0(6) . . ?
C37 C36 C41 119.6(7) . . ?
C25 C24 N3 120.3(7) . . ?
C25 C24 C29 119.0(7) . . ?
C29 C24 N3 120.7(7) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 C24 119.5(7) . . ?
C28 C29 H29 120.3 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0(6) . . ?
N3 C13 C14 121.0(6) . . ?
C12 C13 N3 120.8(6) . . ?
C12 C13 C14 118.2(7) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C32 C31 C30 119.6(7) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 C16 122.9(7) . . ?
C14 C15 H15 118.6 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 H20 119.7 . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C30 C35 C34 120.6(7) . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.4(7) . . ?
C33 C34 H34 120.3 . . ?
C31 C30 P1 123.0(5) . . ?
C35 C30 P1 117.1(6) . . ?
C35 C30 C31 119.6(7) . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 119.9(7) . . ?
C45 C46 H46 120.0 . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C39 C40 C41 122.7(7) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(7) . . ?
C45 C44 H44 119.8 . . ?
N2 C11 H11 117.8 . . ?
N2 C11 C10 124.4(7) . . ?
C10 C11 H11 117.8 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(7) . . ?
C29 C28 H28 119.6 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(7) . . ?
C62 C61 H61 120.1 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(7) . . ?
C51 C50 H50 119.9 . . ?
C3 C9 H9 121.9 . . ?
C10 C9 C3 116.2(7) . . ?
C10 C9 H9 121.9 . . ?
C36 C41 H41 120.5 . . ?
C40 C41 C36 119.0(7) . . ?
C40 C41 H41 120.5 . . ?
C12 C17 C16 121.0(6) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C48 C53 H53 120.3 . . ?
C52 C53 C48 119.4(8) . . ?
C52 C53 H53 120.3 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(7) . . ?
C44 C43 H43 119.5 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(8) . . ?
C56 C55 H55 120.0 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(8) . . ?
C63 C62 H62 119.9 . . ?
C46 C45 C44 118.4(7) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C18 C23 H23 119.3 . . ?
C18 C23 C22 121.5(7) . . ?
C22 C23 H23 119.3 . . ?
C54 C59 H59 119.7 . . ?
C58 C59 C54 120.6(8) . . ?
C58 C59 H59 119.7 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 H21 120.3 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.5(7) . . ?
C32 C33 H33 120.2 . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C64 C63 H63 120.3 . . ?
C62 C63 C64 119.3(7) . . ?
C62 C63 H63 120.3 . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.5(8) . . ?
C57 C56 H56 119.3 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(8) . . ?
C38 C37 H37 119.7 . . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.1(7) . . ?
C21 C22 H22 120.4 . . ?
C53 C52 H52 119.6 . . ?
C53 C52 C51 120.9(7) . . ?
C51 C52 H52 119.6 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.3(8) . . ?
C58 C57 H57 120.4 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(7) . . ?
C52 C51 H51 120.1 . . ?
C40 C39 H39 121.2 . . ?
C40 C39 C38 117.6(7) . . ?
C38 C39 H39 121.2 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(8) . . ?
C33 C32 H32 119.4 . . ?
C59 C58 C57 119.8(8) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C37 C38 C39 120.4(8) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
F1 B1 F2 108.0(9) . . ?
F4 B1 F1 110.9(11) . . ?
F4 B1 F2 107.7(8) . . ?
F3 B1 F1 109.8(8) . . ?
F3 B1 F2 109.9(11) . . ?
F3 B1 F4 110.4(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P2 C49 C48 51.6(6) . . . . ?
Ag1 P2 C49 C50 -125.5(6) . . . . ?
Ag1 P2 C54 C55 30.8(7) . . . . ?
Ag1 P2 C54 C59 -150.9(6) . . . . ?
Ag1 P2 C60 C65 30.3(6) . . . . ?
Ag1 P2 C60 C61 -148.8(5) . . . . ?
Ag1 P1 C42 C47 34.4(6) . . . . ?
Ag1 P1 C42 C43 -144.3(5) . . . . ?
Ag1 P1 C36 C41 -163.1(6) . . . . ?
Ag1 P1 C36 C37 14.7(7) . . . . ?
Ag1 P1 C30 C31 -117.8(6) . . . . ?
Ag1 P1 C30 C35 56.3(6) . . . . ?
Ag1 N1 C1 C5 -175.3(5) . . . . ?
Ag1 N1 C1 C2 5.6(8) . . . . ?
Ag1 N1 C8 C7 173.4(5) . . . . ?
P2 C49 C50 C51 174.3(7) . . . . ?
P2 C54 C55 C56 176.3(7) . . . . ?
P2 C54 C59 C58 -175.0(6) . . . . ?
P2 C60 C61 C62 179.1(6) . . . . ?
P1 C42 C47 O1 -0.2(9) . . . . ?
P1 C42 C47 C46 -176.8(6) . . . . ?
P1 C42 C43 C44 178.8(6) . . . . ?
P1 C36 C41 C40 175.7(6) . . . . ?
P1 C36 C37 C38 -177.3(8) . . . . ?
O1 C48 C49 P2 7.2(9) . . . . ?
O1 C48 C49 C50 -175.6(7) . . . . ?
O1 C48 C53 C52 177.6(8) . . . . ?
O1 C47 C46 C45 -177.7(7) . . . . ?
N1 C1 C5 C4 -179.4(6) . . . . ?
N1 C1 C5 C6 1.6(11) . . . . ?
N1 C1 C2 N2 1.0(11) . . . . ?
N1 C1 C2 C3 -179.9(6) . . . . ?
N2 C2 C3 C4 177.8(7) . . . . ?
N2 C2 C3 C9 -0.6(11) . . . . ?
N2 C11 C10 C9 1.7(13) . . . . ?
N3 C19 C18 C4 3.3(11) . . . . ?
N3 C19 C18 C23 179.9(7) . . . . ?
N3 C19 C20 C21 -177.9(7) . . . . ?
N3 C24 C29 C28 177.1(7) . . . . ?
C1 N1 C8 C7 0.8(10) . . . . ?
C1 C5 C4 C3 -0.6(7) . . . . ?
C1 C5 C4 C18 118.7(7) . . . . ?
C1 C5 C4 C12 -117.8(6) . . . . ?
C1 C5 C6 C7 -0.4(10) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C1 C2 C3 C9 -179.7(7) . . . . ?
C5 C1 C2 N2 -178.3(7) . . . . ?
C5 C1 C2 C3 0.8(8) . . . . ?
C5 C4 C3 C2 1.1(8) . . . . ?
C5 C4 C3 C9 179.4(8) . . . . ?
C5 C4 C18 C19 105.1(8) . . . . ?
C5 C4 C18 C23 -71.5(8) . . . . ?
C5 C4 C12 C13 -107.9(7) . . . . ?
C5 C4 C12 C17 69.1(8) . . . . ?
C2 N2 C11 C10 -1.5(11) . . . . ?
C2 C1 C5 C4 -0.1(8) . . . . ?
C2 C1 C5 C6 -179.2(6) . . . . ?
C2 C3 C9 C10 0.6(11) . . . . ?
C19 N3 C24 C25 86.6(9) . . . . ?
C19 N3 C24 C29 -93.1(9) . . . . ?
C19 N3 C13 C12 -14.2(10) . . . . ?
C19 N3 C13 C14 168.2(7) . . . . ?
C19 C18 C23 C22 0.2(12) . . . . ?
C19 C20 C21 C22 -4.2(13) . . . . ?
C4 C5 C6 C7 -179.2(7) . . . . ?
C4 C3 C9 C10 -177.5(8) . . . . ?
C4 C18 C23 C22 177.0(8) . . . . ?
C4 C12 C13 N3 -1.8(10) . . . . ?
C4 C12 C13 C14 175.9(6) . . . . ?
C4 C12 C17 C16 -175.2(7) . . . . ?
C48 O1 C47 C42 86.6(8) . . . . ?
C48 O1 C47 C46 -96.5(8) . . . . ?
C48 C49 C50 C51 -2.7(12) . . . . ?
C48 C53 C52 C51 -1.5(15) . . . . ?
C3 C4 C18 C19 -143.2(7) . . . . ?
C3 C4 C18 C23 40.2(10) . . . . ?
C3 C4 C12 C13 142.6(7) . . . . ?
C3 C4 C12 C17 -40.4(9) . . . . ?
C3 C9 C10 C11 -1.1(12) . . . . ?
C18 C19 C20 C21 2.6(12) . . . . ?
C18 C4 C3 C2 -118.2(7) . . . . ?
C18 C4 C3 C9 60.1(11) . . . . ?
C18 C4 C12 C13 16.4(9) . . . . ?
C18 C4 C12 C17 -166.6(6) . . . . ?
C18 C23 C22 C21 -1.8(13) . . . . ?
C12 C4 C3 C2 116.4(7) . . . . ?
C12 C4 C3 C9 -65.3(10) . . . . ?
C12 C4 C18 C19 -17.3(10) . . . . ?
C12 C4 C18 C23 166.1(7) . . . . ?
C64 C65 C60 P2 -179.7(6) . . . . ?
C64 C65 C60 C61 -0.5(10) . . . . ?
C65 C64 C63 C62 -0.1(12) . . . . ?
C65 C60 C61 C62 0.0(10) . . . . ?
C49 P2 C54 C55 151.1(6) . . . . ?
C49 P2 C54 C59 -30.7(7) . . . . ?
C49 P2 C60 C65 -86.3(6) . . . . ?
C49 P2 C60 C61 94.5(6) . . . . ?
C49 C48 C53 C52 -0.2(13) . . . . ?
C49 C50 C51 C52 1.1(15) . . . . ?
C6 C5 C4 C3 178.3(7) . . . . ?
C6 C5 C4 C18 -62.3(9) . . . . ?
C6 C5 C4 C12 61.1(9) . . . . ?
C6 C7 C8 N1 0.3(11) . . . . ?
C42 P1 C36 C41 -35.0(7) . . . . ?
C42 P1 C36 C37 142.8(7) . . . . ?
C42 P1 C30 C31 116.0(6) . . . . ?
C42 P1 C30 C35 -69.9(6) . . . . ?
C42 C47 C46 C45 -1.1(11) . . . . ?
C54 P2 C49 C48 -76.2(7) . . . . ?
C54 P2 C49 C50 106.8(7) . . . . ?
C54 P2 C60 C65 163.8(5) . . . . ?
C54 P2 C60 C61 -15.4(6) . . . . ?
C54 C55 C56 C57 -0.9(14) . . . . ?
C54 C59 C58 C57 -1.6(12) . . . . ?
C25 C24 C29 C28 -2.6(11) . . . . ?
C8 N1 C1 C5 -1.7(10) . . . . ?
C8 N1 C1 C2 179.1(6) . . . . ?
C8 C7 C6 C5 -0.5(10) . . . . ?
C60 P2 C49 C48 173.4(6) . . . . ?
C60 P2 C49 C50 -3.7(8) . . . . ?
C60 P2 C54 C55 -100.2(7) . . . . ?
C60 P2 C54 C59 78.0(7) . . . . ?
C60 C61 C62 C63 0.5(11) . . . . ?
C26 C27 C28 C29 -1.0(12) . . . . ?
C26 C25 C24 N3 -176.1(7) . . . . ?
C26 C25 C24 C29 3.6(11) . . . . ?
C47 O1 C48 C49 -159.4(6) . . . . ?
C47 O1 C48 C53 22.7(10) . . . . ?
C47 C42 C43 C44 0.1(10) . . . . ?
C47 C46 C45 C44 -1.7(12) . . . . ?
C36 P1 C42 C47 -91.0(6) . . . . ?
C36 P1 C42 C43 90.4(6) . . . . ?
C36 P1 C30 C31 6.2(7) . . . . ?
C36 P1 C30 C35 -179.8(5) . . . . ?
C36 C37 C38 C39 -0.8(17) . . . . ?
C24 N3 C19 C18 -175.9(7) . . . . ?
C24 N3 C19 C20 4.5(10) . . . . ?
C24 N3 C13 C12 175.3(7) . . . . ?
C24 N3 C13 C14 -2.3(10) . . . . ?
C24 C25 C26 C27 -3.2(12) . . . . ?
C24 C29 C28 C27 1.4(12) . . . . ?
C13 N3 C19 C18 13.7(11) . . . . ?
C13 N3 C19 C20 -165.8(7) . . . . ?
C13 N3 C24 C25 -103.0(8) . . . . ?
C13 N3 C24 C29 77.4(9) . . . . ?
C13 C12 C17 C16 1.8(11) . . . . ?
C13 C14 C15 C16 -0.9(11) . . . . ?
C15 C16 C17 C12 -2.0(11) . . . . ?
C15 C14 C13 N3 178.3(7) . . . . ?
C15 C14 C13 C12 0.6(10) . . . . ?
C20 C19 C18 C4 -177.2(7) . . . . ?
C20 C19 C18 C23 -0.6(11) . . . . ?
C20 C21 C22 C23 3.7(13) . . . . ?
C35 C34 C33 C32 0.9(12) . . . . ?
C34 C35 C30 P1 -178.3(5) . . . . ?
C34 C35 C30 C31 -4.0(11) . . . . ?
C34 C33 C32 C31 -2.0(12) . . . . ?
C30 P1 C42 C47 156.7(6) . . . . ?
C30 P1 C42 C43 -21.9(6) . . . . ?
C30 P1 C36 C41 73.8(7) . . . . ?
C30 P1 C36 C37 -108.4(7) . . . . ?
C30 C31 C32 C33 0.1(12) . . . . ?
C30 C35 C34 C33 2.1(11) . . . . ?
C40 C39 C38 C37 2.4(15) . . . . ?
C11 N2 C2 C1 179.9(7) . . . . ?
C11 N2 C2 C3 1.0(11) . . . . ?
C28 C27 C26 C25 1.9(12) . . . . ?
C61 C62 C63 C64 -0.4(12) . . . . ?
C41 C36 C37 C38 0.6(14) . . . . ?
C41 C40 C39 C38 -4.1(13) . . . . ?
C17 C12 C13 N3 -178.8(7) . . . . ?
C17 C12 C13 C14 -1.1(11) . . . . ?
C17 C16 C15 C14 1.5(11) . . . . ?
C53 C48 C49 P2 -174.9(6) . . . . ?
C53 C48 C49 C50 2.3(12) . . . . ?
C53 C52 C51 C50 1.0(16) . . . . ?
C43 C42 C47 O1 178.5(6) . . . . ?
C43 C42 C47 C46 1.9(10) . . . . ?
C43 C44 C45 C46 3.6(12) . . . . ?
C55 C54 C59 C58 3.2(12) . . . . ?
C55 C56 C57 C58 2.5(13) . . . . ?
C45 C44 C43 C42 -2.8(12) . . . . ?
C59 C54 C55 C56 -1.9(12) . . . . ?
C63 C64 C65 C60 0.6(11) . . . . ?
C56 C57 C58 C59 -1.2(12) . . . . ?
C37 C36 C41 C40 -2.1(12) . . . . ?
C39 C40 C41 C36 4.0(12) . . . . ?
C32 C31 C30 P1 176.8(6) . . . . ?
C32 C31 C30 C35 2.9(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.014 0.103 0.324 267.4 77.3 ?
2 0.014 -0.103 0.676 267.4 83.9 ?
3 0.514 0.603 0.176 267.4 79.3 ?
4 -0.514 0.397 0.824 267.4 81.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-05-24
_olex2_submission_original_sample_id spiroPOP
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.356
_oxdiff_exptl_absorpt_empirical_full_min 0.365
####################################################################### 
# 
# 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_d-wag-xantene
_database_code_depnum_ccdc_archive 'CCDC 2193544'
loop_
_audit_author_name
_audit_author_address
'Dong Liang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-07-29 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H51 Ag N3 O P2, C H2 Cl2, B F4'
_chemical_formula_sum            'C69 H53 Ag B Cl2 F4 N3 O P2'
_chemical_formula_weight         1267.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P F B Ag O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4588(3)
_cell_length_b                   23.6320(8)
_cell_length_c                   28.8210(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.142(3)
_cell_angle_gamma                90
_cell_volume                     6392.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10674
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      74.9520
_cell_measurement_theta_min      3.0570
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    4.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.507
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -125.00 -97.00   1.00    1.00    --  -41.41   0.00  60.00   28
  2  ω    -76.00  42.00   1.00    1.00    --  -41.41   0.00  60.00  118
  3  ω     31.00  78.00   1.00    1.00    --   41.41-125.00  60.00   47
  4  ω     20.00  65.00   1.00    1.00    --   41.41 -99.00-180.00   45
  5  ω     42.00 103.00   1.00    1.19    --  108.86 -94.00-180.00   61
  6  ω    110.00 175.00   1.00    1.19    --  108.86 125.00-120.00   65
  7  ω     28.00 107.00   1.00    1.19    --  108.86 -94.00  30.00   79
  8  ω     36.00 100.00   1.00    1.19    --  108.86-125.00   0.00   64
  9  ω     22.00 164.00   1.00    1.19    --  108.86   0.00 -60.00  142
 10  ω    126.00 161.00   1.00    1.19    --  108.86  77.00 120.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0766713000
_diffrn_orient_matrix_UB_12      -0.0530487000
_diffrn_orient_matrix_UB_13      0.0215099000
_diffrn_orient_matrix_UB_21      -0.0606905000
_diffrn_orient_matrix_UB_22      -0.0347507000
_diffrn_orient_matrix_UB_23      -0.0431696000
_diffrn_orient_matrix_UB_31      0.1320100000
_diffrn_orient_matrix_UB_32      0.0148036000
_diffrn_orient_matrix_UB_33      -0.0240157000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10918
_reflns_number_total             12800
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.628
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         12800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²+17.1672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C7(H7), C56(H56), C62(H62), C6(H6), C64(H64), C9(H9),
 C25(H25), C14(H14), C15(H15), C40(H40), C39(H39), C17(H17), C50(H50), C30(H30),
  C65(H65), C16(H16), C54(H54), C66(H66), C60(H60), C10(H10), C23(H23),
 C44(H44), C63(H63), C22(H22), C20(H20), C26(H26), C31(H31), C59(H59), C57(H57),
  C29(H29), C21(H21), C58(H58), C27(H27), C51(H51), C48(H48), C33(H33),
 C32(H32), C45(H45), C28(H28), C53(H53), C52(H52), C46(H46), C47(H47)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.48380(3) 0.48038(2) 0.69861(2) 0.02639(11) Uani 1 1 d . . . . .
P1 P 0.49585(12) 0.48600(4) 0.61484(3) 0.0244(2) Uani 1 1 d . . . . .
P2 P 0.25156(11) 0.45464(5) 0.72456(4) 0.0268(2) Uani 1 1 d . . . . .
Cl1 Cl 0.51130(17) 0.32893(7) 0.69363(6) 0.0614(4) Uani 1 1 d . . . . .
Cl2 Cl 0.6597(3) 0.29097(9) 0.61694(8) 0.0873(6) Uani 1 1 d . . . . .
O1 O 0.2583(3) 0.41038(13) 0.63247(10) 0.0293(6) Uani 1 1 d . . . . .
N1 N 0.6541(4) 0.47008(15) 0.76392(12) 0.0243(7) Uani 1 1 d . . . . .
N2 N 0.5207(4) 0.58295(15) 0.73758(12) 0.0274(7) Uani 1 1 d . . . . .
N3 N 0.9526(4) 0.60281(17) 0.93528(13) 0.0353(9) Uani 1 1 d . . . . .
C2 C 0.6155(4) 0.57242(17) 0.77544(13) 0.0232(8) Uani 1 1 d . . . . .
C1 C 0.6792(4) 0.51810(18) 0.78813(13) 0.0238(8) Uani 1 1 d . . . . .
C5 C 0.7736(5) 0.52446(18) 0.82902(14) 0.0266(9) Uani 1 1 d . . . . .
C49 C 0.3982(4) 0.54728(19) 0.58949(14) 0.0272(9) Uani 1 1 d . . . . .
C38 C 0.1706(5) 0.3875(2) 0.70245(15) 0.0319(9) Uani 1 1 d . . . . .
C12 C 0.9232(5) 0.61058(18) 0.85023(15) 0.0296(9) Uani 1 1 d . . . . .
C61 C 0.1155(5) 0.50729(19) 0.70829(14) 0.0281(9) Uani 1 1 d . . . . .
C4 C 0.7743(5) 0.58533(19) 0.84707(14) 0.0289(9) Uani 1 1 d . . . . .
C36 C 0.1387(5) 0.3200(2) 0.63680(15) 0.0322(10) Uani 1 1 d . . . . .
C11 C 0.4778(5) 0.6373(2) 0.73280(15) 0.0336(10) Uani 1 1 d . . . . .
H11 H 0.4098 0.6465 0.7078 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6713(5) 0.61298(18) 0.80824(14) 0.0278(9) Uani 1 1 d . . . . .
C8 C 0.7259(5) 0.42450(19) 0.78192(16) 0.0316(9) Uani 1 1 d . . . . .
H8 H 0.7108 0.3901 0.7665 0.038 Uiso 1 1 calc R U . . .
C13 C 1.0071(5) 0.61662(19) 0.89368(15) 0.0321(10) Uani 1 1 d . . . . .
C37 C 0.1895(5) 0.37129(19) 0.65673(15) 0.0309(9) Uani 1 1 d . . . . .
C43 C 0.6731(5) 0.4939(2) 0.59613(15) 0.0346(10) Uani 1 1 d . . . . .
C7 C 0.8220(5) 0.42642(19) 0.82262(16) 0.0321(9) Uani 1 1 d . . . . .
H7 H 0.8696 0.3937 0.8336 0.039 Uiso 1 1 calc R U . . .
C56 C 0.3541(6) 0.4053(2) 0.80856(18) 0.0426(12) Uani 1 1 d . . . . .
H56 H 0.3959 0.3795 0.7901 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7159(5) 0.5869(2) 0.89374(15) 0.0325(10) Uani 1 1 d . . . . .
C24 C 1.0451(6) 0.6062(2) 0.97881(16) 0.0386(11) Uani 1 1 d . . . . .
C55 C 0.2648(5) 0.4479(2) 0.78783(15) 0.0322(9) Uani 1 1 d . . . . .
C62 C -0.0289(5) 0.4994(2) 0.71237(16) 0.0344(10) Uani 1 1 d . . . . .
H62 H -0.0591 0.4659 0.7249 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8475(5) 0.47697(19) 0.84704(16) 0.0321(9) Uani 1 1 d . . . . .
H6 H 0.9113 0.4789 0.8743 0.039 Uiso 1 1 calc R U . . .
C68 C 0.3163(6) 0.39205(19) 0.59328(14) 0.0339(10) Uani 1 1 d . . . . .
C64 C -0.0845(5) 0.5913(2) 0.67954(17) 0.0385(11) Uani 1 1 d . . . . .
H64 H -0.1511 0.6192 0.6699 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6286(6) 0.6685(2) 0.80151(17) 0.0377(11) Uani 1 1 d . . . . .
H9 H 0.6648 0.6970 0.8219 0.045 Uiso 1 1 calc R U . . .
C25 C 1.1306(5) 0.5611(2) 0.99388(17) 0.0381(11) Uani 1 1 d . . . . .
H25 H 1.1274 0.5280 0.9763 0.046 Uiso 1 1 calc R U . . .
C14 C 1.1464(5) 0.6372(2) 0.89485(17) 0.0395(11) Uani 1 1 d . . . . .
H14 H 1.2022 0.6420 0.9235 0.047 Uiso 1 1 calc R U . . .
C15 C 1.2018(6) 0.6504(2) 0.85428(19) 0.0439(12) Uani 1 1 d . . . . .
H15 H 1.2953 0.6631 0.8558 0.053 Uiso 1 1 calc R U . . .
C40 C 0.0459(5) 0.2997(2) 0.71018(19) 0.0418(12) Uani 1 1 d . . . . .
H40 H -0.0037 0.2757 0.7280 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1601(6) 0.3039(2) 0.58728(16) 0.0378(11) Uani 1 1 d . . . . .
C39 C 0.0982(5) 0.3510(2) 0.72891(17) 0.0362(10) Uani 1 1 d . . . . .
H39 H 0.0846 0.3609 0.7593 0.043 Uiso 1 1 calc R U . . .
C17 C 0.9820(5) 0.6251(2) 0.80986(16) 0.0358(10) Uani 1 1 d . . . . .
H17 H 0.9263 0.6214 0.7811 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8058(5) 0.59331(19) 0.93600(15) 0.0324(10) Uani 1 1 d . . . . .
C50 C 0.3009(5) 0.5446(3) 0.54917(17) 0.0421(12) Uani 1 1 d . . . . .
H50 H 0.2842 0.5107 0.5331 0.050 Uiso 1 1 calc R U . . .
F2 F 0.8915(7) 0.3011(2) 0.8084(3) 0.132(3) Uani 1 1 d . . . . .
C30 C 0.5293(6) 0.6802(2) 0.76302(17) 0.0400(12) Uani 1 1 d . . . . .
H30 H 0.4972 0.7171 0.7575 0.048 Uiso 1 1 calc R U . . .
C69 C 0.4234(6) 0.4266(2) 0.57933(15) 0.0367(11) Uani 1 1 d . . . . .
C65 C 0.0589(6) 0.5999(2) 0.6755(2) 0.0443(12) Uani 1 1 d . . . . .
H65 H 0.0885 0.6338 0.6635 0.053 Uiso 1 1 calc R U . . .
C16 C 1.1196(6) 0.6448(2) 0.81105(18) 0.0410(11) Uani 1 1 d . . . . .
H16 H 1.1566 0.6542 0.7836 0.049 Uiso 1 1 calc R U . . .
C54 C 0.4236(6) 0.5990(2) 0.61278(16) 0.0399(12) Uani 1 1 d . . . . .
H54 H 0.4897 0.6010 0.6395 0.048 Uiso 1 1 calc R U . . .
C66 C 0.1567(5) 0.5585(2) 0.68914(16) 0.0353(10) Uani 1 1 d . . . . .
H66 H 0.2520 0.5644 0.6857 0.042 Uiso 1 1 calc R U . . .
C60 C 0.2050(6) 0.4874(3) 0.81535(17) 0.0419(12) Uani 1 1 d . . . . .
H60 H 0.1470 0.5161 0.8016 0.050 Uiso 1 1 calc R U . . .
C10 C 0.0673(5) 0.2843(2) 0.66502(18) 0.0389(11) Uani 1 1 d . . . . .
H10 H 0.0335 0.2495 0.6533 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5703(6) 0.5772(3) 0.89580(17) 0.0453(13) Uani 1 1 d . . . . .
H23 H 0.5099 0.5734 0.8679 0.054 Uiso 1 1 calc R U . . .
C44 C 0.7131(6) 0.5381(3) 0.57104(18) 0.0448(13) Uani 1 1 d . . . . .
H44 H 0.6479 0.5665 0.5614 0.054 Uiso 1 1 calc R U . . .
C41 C 0.2144(6) 0.2431(2) 0.58581(19) 0.0436(12) Uani 1 1 d . . . . .
H41A H 0.2202 0.2324 0.5540 0.065 Uiso 1 1 calc R U . . .
H41B H 0.1500 0.2182 0.5991 0.065 Uiso 1 1 calc R U . . .
H41C H 0.3072 0.2405 0.6035 0.065 Uiso 1 1 calc R U . . .
C63 C -0.1271(5) 0.5411(2) 0.69789(16) 0.0352(10) Uani 1 1 d . . . . .
H63 H -0.2230 0.5352 0.7005 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5135(6) 0.5730(3) 0.93711(19) 0.0559(16) Uani 1 1 d . . . . .
H22 H 0.4169 0.5659 0.9373 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7470(6) 0.5897(3) 0.97812(17) 0.0462(13) Uani 1 1 d . . . . .
H20 H 0.8056 0.5942 1.0063 0.055 Uiso 1 1 calc R U . . .
C26 C 1.2225(6) 0.5651(3) 1.03574(19) 0.0486(14) Uani 1 1 d . . . . .
H26 H 1.2813 0.5348 1.0457 0.058 Uiso 1 1 calc R U . . .
C34 C 0.2687(6) 0.3433(2) 0.56972(15) 0.0432(13) Uani 1 1 d . . . . .
C31 C 0.4783(8) 0.4120(2) 0.53883(17) 0.0525(16) Uani 1 1 d . . . . .
H31 H 0.5486 0.4343 0.5283 0.063 Uiso 1 1 calc R U . . .
C59 C 0.2332(7) 0.4833(3) 0.86393(19) 0.0540(15) Uani 1 1 d . . . . .
H59 H 0.1945 0.5098 0.8827 0.065 Uiso 1 1 calc R U . . .
C57 C 0.3799(7) 0.4020(3) 0.8570(2) 0.0568(16) Uani 1 1 d . . . . .
H57 H 0.4388 0.3738 0.8711 0.068 Uiso 1 1 calc R U . . .
C29 C 1.0477(8) 0.6553(2) 1.0057(2) 0.0616(18) Uani 1 1 d . . . . .
H29 H 0.9884 0.6855 0.9957 0.074 Uiso 1 1 calc R U . . .
C21 C 0.6034(7) 0.5795(3) 0.97871(19) 0.0562(16) Uani 1 1 d . . . . .
H21 H 0.5667 0.5770 1.0071 0.067 Uiso 1 1 calc R U . . .
C58 C 0.3177(8) 0.4407(3) 0.88426(18) 0.0643(19) Uani 1 1 d . . . . .
H58 H 0.3333 0.4377 0.9167 0.077 Uiso 1 1 calc R U . . .
C27 C 1.2259(7) 0.6131(3) 1.0618(2) 0.0595(18) Uani 1 1 d . . . . .
H27 H 1.2870 0.6153 1.0896 0.071 Uiso 1 1 calc R U . . .
C42 C 0.0166(7) 0.3084(3) 0.5554(2) 0.0593(17) Uani 1 1 d . . . . .
H42A H 0.0305 0.2991 0.5239 0.089 Uiso 1 1 calc R U . . .
H42B H -0.0192 0.3463 0.5565 0.089 Uiso 1 1 calc R U . . .
H42C H -0.0506 0.2825 0.5662 0.089 Uiso 1 1 calc R U . . .
C51 C 0.2289(8) 0.5937(3) 0.5334(2) 0.072(2) Uani 1 1 d . . . . .
H51 H 0.1641 0.5924 0.5064 0.086 Uiso 1 1 calc R U . . .
C48 C 0.7707(7) 0.4506(3) 0.6103(2) 0.066(2) Uani 1 1 d . . . . .
H48 H 0.7445 0.4198 0.6274 0.079 Uiso 1 1 calc R U . . .
C33 C 0.3263(9) 0.3306(3) 0.52892(18) 0.066(2) Uani 1 1 d . . . . .
H33 H 0.2945 0.2989 0.5116 0.079 Uiso 1 1 calc R U . . .
C32 C 0.4298(10) 0.3644(3) 0.51368(19) 0.072(2) Uani 1 1 d . . . . .
H32 H 0.4674 0.3552 0.4863 0.086 Uiso 1 1 calc R U . . .
C45 C 0.8522(8) 0.5414(4) 0.5595(3) 0.085(3) Uani 1 1 d . . . . .
H45 H 0.8786 0.5716 0.5417 0.102 Uiso 1 1 calc R U . . .
C28 C 1.1384(9) 0.6592(3) 1.0472(2) 0.073(2) Uani 1 1 d . . . . .
H28 H 1.1412 0.6920 1.0651 0.088 Uiso 1 1 calc R U . . .
C53 C 0.3507(8) 0.6472(3) 0.5962(2) 0.0626(19) Uani 1 1 d . . . . .
H53 H 0.3681 0.6816 0.6115 0.075 Uiso 1 1 calc R U . . .
F3 F 0.8301(10) 0.2436(4) 0.8575(3) 0.174(3) Uani 1 1 d . . . . .
C67 C 0.6677(8) 0.3008(3) 0.6772(3) 0.0664(18) Uani 1 1 d . . . . .
H67A H 0.6869 0.2648 0.6928 0.080 Uiso 1 1 calc R U . . .
H67B H 0.7462 0.3261 0.6876 0.080 Uiso 1 1 calc R U . . .
C52 C 0.2513(10) 0.6435(4) 0.5566(2) 0.085(3) Uani 1 1 d . . . . .
H52 H 0.1997 0.6754 0.5460 0.102 Uiso 1 1 calc R U . . .
F1 F 0.6672(8) 0.2963(3) 0.8237(5) 0.238(6) Uani 1 1 d . . . . .
C46 C 0.9482(8) 0.5008(7) 0.5740(4) 0.125(6) Uani 1 1 d . . . . .
H46 H 1.0417 0.5040 0.5674 0.149 Uiso 1 1 calc R U . . .
C47 C 0.9080(9) 0.4554(6) 0.5981(3) 0.104(4) Uani 1 1 d . . . . .
H47 H 0.9738 0.4268 0.6067 0.124 Uiso 1 1 calc R U . . .
F4 F 0.7662(8) 0.2228(3) 0.7926(4) 0.197(5) Uani 1 1 d . . . . .
B1 B 0.7809(9) 0.2678(3) 0.8162(3) 0.0523(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.4346(10) . ?
Ag1 P2 2.4827(11) . ?
Ag1 N1 2.333(3) . ?
P1 C49 1.821(4) . ?
P1 C43 1.834(5) . ?
P1 C69 1.820(5) . ?
P2 C38 1.841(5) . ?
P2 C61 1.809(5) . ?
P2 C55 1.819(5) . ?
Cl1 C67 1.740(7) . ?
Cl2 C67 1.744(8) . ?
O1 C37 1.371(5) . ?
O1 C68 1.385(6) . ?
N1 C1 1.338(5) . ?
N1 C8 1.343(6) . ?
N2 C2 1.347(5) . ?
N2 C11 1.349(6) . ?
N3 C13 1.402(6) . ?
N3 C24 1.440(5) . ?
N3 C19 1.409(7) . ?
C2 C1 1.446(6) . ?
C2 C3 1.402(5) . ?
C1 C5 1.395(5) . ?
C5 C4 1.529(6) . ?
C5 C6 1.389(6) . ?
C49 C50 1.391(6) . ?
C49 C54 1.401(7) . ?
C38 C37 1.405(6) . ?
C38 C39 1.387(7) . ?
C12 C4 1.523(6) . ?
C12 C13 1.404(6) . ?
C12 C17 1.393(7) . ?
C61 C62 1.398(6) . ?
C61 C66 1.405(6) . ?
C4 C3 1.536(6) . ?
C4 C18 1.516(6) . ?
C36 C37 1.400(6) . ?
C36 C35 1.515(7) . ?
C36 C10 1.402(7) . ?
C11 H11 0.9300 . ?
C11 C30 1.385(6) . ?
C3 C9 1.380(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.393(6) . ?
C13 C14 1.400(7) . ?
C43 C44 1.351(8) . ?
C43 C48 1.404(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.392(6) . ?
C56 H56 0.9300 . ?
C56 C55 1.399(7) . ?
C56 C57 1.390(7) . ?
C18 C19 1.404(6) . ?
C18 C23 1.405(7) . ?
C24 C25 1.375(7) . ?
C24 C29 1.393(8) . ?
C55 C60 1.389(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.383(7) . ?
C6 H6 0.9300 . ?
C68 C69 1.399(7) . ?
C68 C34 1.384(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.391(7) . ?
C64 C63 1.379(7) . ?
C9 H9 0.9300 . ?
C9 C30 1.389(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.400(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.393(7) . ?
C40 C10 1.390(8) . ?
C35 C41 1.528(7) . ?
C35 C34 1.518(7) . ?
C35 C42 1.545(7) . ?
C39 H39 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.380(7) . ?
C19 C20 1.400(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.393(8) . ?
F2 B1 1.351(8) . ?
C30 H30 0.9300 . ?
C69 C31 1.379(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.369(7) . ?
C16 H16 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.384(7) . ?
C66 H66 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.396(7) . ?
C10 H10 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.369(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.398(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C63 H63 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.389(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.358(9) . ?
C34 C33 1.389(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(7) . ?
C59 H59 0.9300 . ?
C59 C58 1.372(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.382(10) . ?
C29 H29 0.9300 . ?
C29 C28 1.387(7) . ?
C21 H21 0.9300 . ?
C58 H58 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.401(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.357(11) . ?
C48 H48 0.9300 . ?
C48 C47 1.392(13) . ?
C33 H33 0.9300 . ?
C33 C32 1.376(9) . ?
C32 H32 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.351(17) . ?
C28 H28 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.388(10) . ?
F3 B1 1.351(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C52 H52 0.9300 . ?
F1 B1 1.309(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.359(18) . ?
C47 H47 0.9300 . ?
F4 B1 1.262(9) . ?

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
P1 Ag1 P2 117.67(4) . . ?
N1 Ag1 P1 133.88(9) . . ?
N1 Ag1 P2 106.21(9) . . ?
C49 P1 Ag1 110.94(13) . . ?
C49 P1 C43 103.8(2) . . ?
C43 P1 Ag1 117.03(14) . . ?
C69 P1 Ag1 117.06(15) . . ?
C69 P1 C49 104.5(2) . . ?
C69 P1 C43 101.9(2) . . ?
C38 P2 Ag1 116.88(16) . . ?
C61 P2 Ag1 112.38(15) . . ?
C61 P2 C38 104.6(2) . . ?
C61 P2 C55 106.1(2) . . ?
C55 P2 Ag1 111.73(15) . . ?
C55 P2 C38 104.2(2) . . ?
C37 O1 C68 117.8(4) . . ?
C1 N1 Ag1 113.1(3) . . ?
C1 N1 C8 115.5(4) . . ?
C8 N1 Ag1 131.4(3) . . ?
C2 N2 C11 114.8(4) . . ?
C13 N3 C24 118.9(4) . . ?
C13 N3 C19 121.2(4) . . ?
C19 N3 C24 119.3(4) . . ?
N2 C2 C1 125.7(4) . . ?
N2 C2 C3 125.2(4) . . ?
C3 C2 C1 109.1(3) . . ?
N1 C1 C2 125.4(4) . . ?
N1 C1 C5 125.8(4) . . ?
C5 C1 C2 108.7(4) . . ?
C1 C5 C4 111.4(4) . . ?
C6 C5 C1 117.9(4) . . ?
C6 C5 C4 130.7(4) . . ?
C50 C49 P1 123.3(4) . . ?
C50 C49 C54 119.7(5) . . ?
C54 C49 P1 117.0(3) . . ?
C37 C38 P2 117.6(3) . . ?
C39 C38 P2 123.9(4) . . ?
C39 C38 C37 118.4(4) . . ?
C13 C12 C4 120.6(4) . . ?
C17 C12 C4 120.6(4) . . ?
C17 C12 C13 118.7(4) . . ?
C62 C61 P2 123.9(4) . . ?
C62 C61 C66 118.0(4) . . ?
C66 C61 P2 118.1(3) . . ?
C5 C4 C3 100.2(3) . . ?
C12 C4 C5 110.7(4) . . ?
C12 C4 C3 112.0(4) . . ?
C18 C4 C5 109.8(4) . . ?
C18 C4 C12 111.9(4) . . ?
C18 C4 C3 111.6(4) . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 C10 116.6(4) . . ?
C10 C36 C35 121.7(4) . . ?
N2 C11 H11 118.1 . . ?
N2 C11 C30 123.7(4) . . ?
C30 C11 H11 118.1 . . ?
C2 C3 C4 110.6(4) . . ?
C9 C3 C2 118.5(4) . . ?
C9 C3 C4 130.9(4) . . ?
N1 C8 H8 118.5 . . ?
N1 C8 C7 123.0(4) . . ?
C7 C8 H8 118.5 . . ?
N3 C13 C12 120.8(4) . . ?
C14 C13 N3 120.4(4) . . ?
C14 C13 C12 118.8(4) . . ?
O1 C37 C38 114.7(4) . . ?
O1 C37 C36 122.3(4) . . ?
C36 C37 C38 122.9(4) . . ?
C44 C43 P1 124.3(4) . . ?
C44 C43 C48 120.1(6) . . ?
C48 C43 P1 115.6(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C57 C56 C55 119.4(6) . . ?
C19 C18 C4 121.6(4) . . ?
C19 C18 C23 118.2(4) . . ?
C23 C18 C4 120.0(4) . . ?
C25 C24 N3 120.1(4) . . ?
C25 C24 C29 120.1(4) . . ?
C29 C24 N3 119.8(5) . . ?
C56 C55 P2 117.0(4) . . ?
C60 C55 P2 122.1(4) . . ?
C60 C55 C56 120.4(4) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C5 C6 C7 117.2(4) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
O1 C68 C69 115.2(4) . . ?
C34 C68 O1 121.5(4) . . ?
C34 C68 C69 123.3(5) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.5(5) . . ?
C3 C9 H9 121.4 . . ?
C3 C9 C30 117.3(4) . . ?
C30 C9 H9 121.4 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(5) . . ?
C16 C15 H15 119.6 . . ?
C39 C40 H40 119.8 . . ?
C10 C40 H40 119.8 . . ?
C10 C40 C39 120.3(5) . . ?
C36 C35 C41 110.3(4) . . ?
C36 C35 C34 109.6(4) . . ?
C36 C35 C42 109.4(5) . . ?
C41 C35 C42 108.7(4) . . ?
C34 C35 C41 108.9(5) . . ?
C34 C35 C42 109.9(4) . . ?
C38 C39 C40 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C12 C17 H17 118.8 . . ?
C16 C17 C12 122.4(4) . . ?
C16 C17 H17 118.8 . . ?
C18 C19 N3 119.7(4) . . ?
C20 C19 N3 121.4(4) . . ?
C20 C19 C18 118.8(5) . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.8(6) . . ?
C51 C50 H50 120.6 . . ?
C11 C30 C9 120.4(4) . . ?
C11 C30 H30 119.8 . . ?
C9 C30 H30 119.8 . . ?
C68 C69 P1 121.6(4) . . ?
C31 C69 P1 121.0(4) . . ?
C31 C69 C68 117.3(4) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.2(5) . . ?
C66 C65 H65 119.9 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(5) . . ?
C17 C16 H16 120.8 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.3(5) . . ?
C53 C54 H54 119.9 . . ?
C61 C66 H66 119.4 . . ?
C65 C66 C61 121.2(5) . . ?
C65 C66 H66 119.4 . . ?
C55 C60 H60 120.4 . . ?
C55 C60 C59 119.1(5) . . ?
C59 C60 H60 120.4 . . ?
C36 C10 H10 119.3 . . ?
C40 C10 C36 121.5(5) . . ?
C40 C10 H10 119.3 . . ?
C18 C23 H23 118.6 . . ?
C22 C23 C18 122.8(5) . . ?
C22 C23 H23 118.6 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.3(7) . . ?
C45 C44 H44 119.9 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.7(4) . . ?
C64 C63 H63 119.6 . . ?
C23 C22 H22 120.7 . . ?
C23 C22 C21 118.6(6) . . ?
C21 C22 H22 120.7 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.4 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C68 C34 C35 122.6(5) . . ?
C68 C34 C33 117.2(5) . . ?
C33 C34 C35 120.2(5) . . ?
C69 C31 H31 119.6 . . ?
C69 C31 C32 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C60 C59 H59 119.8 . . ?
C58 C59 C60 120.5(6) . . ?
C58 C59 H59 119.8 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 119.9(6) . . ?
C58 C57 H57 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.1(6) . . ?
C28 C29 H29 120.0 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C59 C58 C57 120.7(5) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(5) . . ?
C28 C27 H27 119.6 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.4(6) . . ?
C52 C51 H51 119.3 . . ?
C43 C48 H48 121.1 . . ?
C47 C48 C43 117.9(9) . . ?
C47 C48 H48 121.1 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 121.0(5) . . ?
C32 C33 H33 119.5 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(9) . . ?
C46 C45 H45 119.9 . . ?
C29 C28 C27 119.1(6) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C54 C53 H53 120.3 . . ?
C54 C53 C52 119.3(6) . . ?
C52 C53 H53 120.3 . . ?
Cl1 C67 Cl2 112.9(4) . . ?
Cl1 C67 H67A 109.0 . . ?
Cl1 C67 H67B 109.0 . . ?
Cl2 C67 H67A 109.0 . . ?
Cl2 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C51 C52 C53 120.5(6) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(8) . . ?
C47 C46 H46 120.0 . . ?
C48 C47 H47 119.2 . . ?
C46 C47 C48 121.5(9) . . ?
C46 C47 H47 119.2 . . ?
F3 B1 F2 101.7(7) . . ?
F1 B1 F2 113.4(6) . . ?
F1 B1 F3 105.9(9) . . ?
F4 B1 F2 115.9(8) . . ?
F4 B1 F3 97.0(8) . . ?
F4 B1 F1 119.0(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P1 C49 C50 -131.9(4) . . . . ?
Ag1 P1 C49 C54 47.4(4) . . . . ?
Ag1 P1 C43 C44 -120.0(4) . . . . ?
Ag1 P1 C43 C48 58.9(4) . . . . ?
Ag1 P1 C69 C68 26.3(5) . . . . ?
Ag1 P1 C69 C31 -149.9(4) . . . . ?
Ag1 P2 C38 C37 -35.2(4) . . . . ?
Ag1 P2 C38 C39 141.8(4) . . . . ?
Ag1 P2 C61 C62 170.1(3) . . . . ?
Ag1 P2 C61 C66 -8.0(4) . . . . ?
Ag1 P2 C55 C56 -63.2(4) . . . . ?
Ag1 P2 C55 C60 108.5(4) . . . . ?
Ag1 N1 C1 C2 -2.8(5) . . . . ?
Ag1 N1 C1 C5 178.9(3) . . . . ?
Ag1 N1 C8 C7 -178.1(3) . . . . ?
P1 C49 C50 C51 178.2(5) . . . . ?
P1 C49 C54 C53 -178.4(5) . . . . ?
P1 C43 C44 C45 178.1(4) . . . . ?
P1 C43 C48 C47 -178.3(5) . . . . ?
P1 C69 C31 C32 175.4(6) . . . . ?
P2 C38 C37 O1 -4.7(5) . . . . ?
P2 C38 C37 C36 177.0(4) . . . . ?
P2 C38 C39 C40 -177.0(4) . . . . ?
P2 C61 C62 C63 -178.1(4) . . . . ?
P2 C61 C66 C65 179.1(4) . . . . ?
P2 C55 C60 C59 -172.5(4) . . . . ?
O1 C68 C69 P1 7.6(6) . . . . ?
O1 C68 C69 C31 -176.1(5) . . . . ?
O1 C68 C34 C35 -5.6(8) . . . . ?
O1 C68 C34 C33 175.5(5) . . . . ?
N1 C1 C5 C4 -179.8(4) . . . . ?
N1 C1 C5 C6 -0.9(7) . . . . ?
N1 C8 C7 C6 0.3(7) . . . . ?
N2 C2 C1 N1 0.4(7) . . . . ?
N2 C2 C1 C5 178.9(4) . . . . ?
N2 C2 C3 C4 179.0(4) . . . . ?
N2 C2 C3 C9 -1.0(7) . . . . ?
N2 C11 C30 C9 -1.5(8) . . . . ?
N3 C13 C14 C15 179.3(5) . . . . ?
N3 C24 C25 C26 178.7(5) . . . . ?
N3 C24 C29 C28 -178.8(6) . . . . ?
N3 C19 C20 C21 -179.0(5) . . . . ?
C2 N2 C11 C30 2.2(7) . . . . ?
C2 C1 C5 C4 1.7(5) . . . . ?
C2 C1 C5 C6 -179.4(4) . . . . ?
C2 C3 C9 C30 1.7(7) . . . . ?
C1 N1 C8 C7 -0.8(6) . . . . ?
C1 C2 C3 C4 -2.6(5) . . . . ?
C1 C2 C3 C9 177.4(4) . . . . ?
C1 C5 C4 C12 -121.4(4) . . . . ?
C1 C5 C4 C3 -3.0(5) . . . . ?
C1 C5 C4 C18 114.5(4) . . . . ?
C1 C5 C6 C7 0.3(7) . . . . ?
C5 C4 C3 C2 3.4(5) . . . . ?
C5 C4 C3 C9 -176.7(5) . . . . ?
C5 C4 C18 C19 104.1(5) . . . . ?
C5 C4 C18 C23 -70.5(6) . . . . ?
C49 P1 C43 C44 2.6(5) . . . . ?
C49 P1 C43 C48 -178.6(4) . . . . ?
C49 P1 C69 C68 -96.9(4) . . . . ?
C49 P1 C69 C31 87.0(5) . . . . ?
C49 C50 C51 C52 -0.4(11) . . . . ?
C49 C54 C53 C52 0.6(10) . . . . ?
C38 P2 C61 C62 42.3(4) . . . . ?
C38 P2 C61 C66 -135.8(4) . . . . ?
C38 P2 C55 C56 63.9(4) . . . . ?
C38 P2 C55 C60 -124.4(4) . . . . ?
C12 C4 C3 C2 120.8(4) . . . . ?
C12 C4 C3 C9 -59.3(7) . . . . ?
C12 C4 C18 C19 -19.2(6) . . . . ?
C12 C4 C18 C23 166.1(5) . . . . ?
C12 C13 C14 C15 -1.2(7) . . . . ?
C12 C17 C16 C15 -0.2(8) . . . . ?
C61 P2 C38 C37 89.8(4) . . . . ?
C61 P2 C38 C39 -93.3(4) . . . . ?
C61 P2 C55 C56 173.9(4) . . . . ?
C61 P2 C55 C60 -14.4(5) . . . . ?
C61 C62 C63 C64 -0.5(7) . . . . ?
C4 C5 C6 C7 178.9(5) . . . . ?
C4 C12 C13 N3 -3.9(7) . . . . ?
C4 C12 C13 C14 176.6(4) . . . . ?
C4 C12 C17 C16 -175.9(4) . . . . ?
C4 C3 C9 C30 -178.2(5) . . . . ?
C4 C18 C19 N3 4.9(7) . . . . ?
C4 C18 C19 C20 -174.7(4) . . . . ?
C4 C18 C23 C22 174.0(6) . . . . ?
C36 C35 C34 C68 -11.1(7) . . . . ?
C36 C35 C34 C33 167.8(5) . . . . ?
C11 N2 C2 C1 -179.1(4) . . . . ?
C11 N2 C2 C3 -1.0(6) . . . . ?
C3 C2 C1 N1 -177.9(4) . . . . ?
C3 C2 C1 C5 0.6(5) . . . . ?
C3 C4 C18 C19 -145.7(4) . . . . ?
C3 C4 C18 C23 39.6(6) . . . . ?
C3 C9 C30 C11 -0.7(8) . . . . ?
C8 N1 C1 C2 179.4(4) . . . . ?
C8 N1 C1 C5 1.2(6) . . . . ?
C8 C7 C6 C5 0.0(7) . . . . ?
C13 N3 C24 C25 -85.7(6) . . . . ?
C13 N3 C24 C29 94.4(7) . . . . ?
C13 N3 C19 C18 12.2(7) . . . . ?
C13 N3 C19 C20 -168.3(5) . . . . ?
C13 C12 C4 C5 -104.2(5) . . . . ?
C13 C12 C4 C3 144.9(4) . . . . ?
C13 C12 C4 C18 18.7(6) . . . . ?
C13 C12 C17 C16 0.4(7) . . . . ?
C13 C14 C15 C16 1.5(8) . . . . ?
C37 O1 C68 C69 -159.2(4) . . . . ?
C37 O1 C68 C34 21.6(6) . . . . ?
C37 C38 C39 C40 -0.1(7) . . . . ?
C37 C36 C35 C41 132.9(5) . . . . ?
C37 C36 C35 C34 13.0(6) . . . . ?
C37 C36 C35 C42 -107.5(5) . . . . ?
C37 C36 C10 C40 1.2(7) . . . . ?
C43 P1 C49 C50 101.6(4) . . . . ?
C43 P1 C49 C54 -79.1(4) . . . . ?
C43 P1 C69 C68 155.3(4) . . . . ?
C43 P1 C69 C31 -20.9(5) . . . . ?
C43 C44 C45 C46 -1.1(10) . . . . ?
C43 C48 C47 C46 1.2(11) . . . . ?
C56 C55 C60 C59 -1.1(8) . . . . ?
C56 C57 C58 C59 -1.6(10) . . . . ?
C18 C4 C3 C2 -112.8(4) . . . . ?
C18 C4 C3 C9 67.2(7) . . . . ?
C18 C19 C20 C21 0.5(8) . . . . ?
C18 C23 C22 C21 1.0(10) . . . . ?
C24 N3 C13 C12 176.1(4) . . . . ?
C24 N3 C13 C14 -4.5(7) . . . . ?
C24 N3 C19 C18 -176.6(4) . . . . ?
C24 N3 C19 C20 3.0(7) . . . . ?
C24 C25 C26 C27 0.9(9) . . . . ?
C24 C29 C28 C27 -0.6(12) . . . . ?
C55 P2 C38 C37 -159.0(4) . . . . ?
C55 P2 C38 C39 18.0(5) . . . . ?
C55 P2 C61 C62 -67.5(4) . . . . ?
C55 P2 C61 C66 114.4(4) . . . . ?
C55 C56 C57 C58 -0.2(9) . . . . ?
C55 C60 C59 C58 -0.6(9) . . . . ?
C62 C61 C66 C65 0.9(7) . . . . ?
C6 C5 C4 C12 59.9(6) . . . . ?
C6 C5 C4 C3 178.3(5) . . . . ?
C6 C5 C4 C18 -64.2(6) . . . . ?
C68 O1 C37 C38 162.1(4) . . . . ?
C68 O1 C37 C36 -19.6(6) . . . . ?
C68 C69 C31 C32 -0.9(9) . . . . ?
C68 C34 C33 C32 2.1(10) . . . . ?
C64 C65 C66 C61 -1.3(8) . . . . ?
C25 C24 C29 C28 1.3(10) . . . . ?
C25 C26 C27 C28 -0.2(10) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C35 C36 C37 O1 1.5(7) . . . . ?
C35 C36 C37 C38 179.7(4) . . . . ?
C35 C36 C10 C40 -178.9(5) . . . . ?
C35 C34 C33 C32 -176.8(6) . . . . ?
C39 C38 C37 O1 178.2(4) . . . . ?
C39 C38 C37 C36 -0.1(7) . . . . ?
C39 C40 C10 C36 -1.4(8) . . . . ?
C17 C12 C4 C5 72.1(5) . . . . ?
C17 C12 C4 C3 -38.8(6) . . . . ?
C17 C12 C4 C18 -165.0(4) . . . . ?
C17 C12 C13 N3 179.7(4) . . . . ?
C17 C12 C13 C14 0.2(7) . . . . ?
C19 N3 C13 C12 -12.7(7) . . . . ?
C19 N3 C13 C14 166.8(4) . . . . ?
C19 N3 C24 C25 102.8(6) . . . . ?
C19 N3 C24 C29 -77.0(7) . . . . ?
C19 C18 C23 C22 -0.9(9) . . . . ?
C19 C20 C21 C22 -0.4(10) . . . . ?
C50 C49 C54 C53 1.0(8) . . . . ?
C50 C51 C52 C53 2.0(13) . . . . ?
C69 P1 C49 C50 -4.9(4) . . . . ?
C69 P1 C49 C54 174.4(4) . . . . ?
C69 P1 C43 C44 111.0(4) . . . . ?
C69 P1 C43 C48 -70.2(4) . . . . ?
C69 C68 C34 C35 175.4(5) . . . . ?
C69 C68 C34 C33 -3.5(8) . . . . ?
C69 C31 C32 C33 -0.4(12) . . . . ?
C65 C64 C63 C62 0.2(7) . . . . ?
C54 C49 C50 C51 -1.1(8) . . . . ?
C54 C53 C52 C51 -2.1(13) . . . . ?
C66 C61 C62 C63 0.0(7) . . . . ?
C60 C59 C58 C57 2.0(10) . . . . ?
C10 C36 C37 O1 -178.6(4) . . . . ?
C10 C36 C37 C38 -0.4(7) . . . . ?
C10 C36 C35 C41 -47.0(6) . . . . ?
C10 C36 C35 C34 -166.8(5) . . . . ?
C10 C36 C35 C42 72.6(6) . . . . ?
C10 C40 C39 C38 0.8(8) . . . . ?
C23 C18 C19 N3 179.7(5) . . . . ?
C23 C18 C19 C20 0.1(7) . . . . ?
C23 C22 C21 C20 -0.4(11) . . . . ?
C44 C43 C48 C47 0.6(8) . . . . ?
C44 C45 C46 C47 2.9(13) . . . . ?
C41 C35 C34 C68 -131.8(5) . . . . ?
C41 C35 C34 C33 47.0(7) . . . . ?
C63 C64 C65 C66 0.8(8) . . . . ?
C26 C27 C28 C29 0.1(12) . . . . ?
C34 C68 C69 P1 -173.3(4) . . . . ?
C34 C68 C69 C31 3.0(8) . . . . ?
C34 C33 C32 C31 -0.2(12) . . . . ?
C57 C56 C55 P2 173.4(4) . . . . ?
C57 C56 C55 C60 1.5(8) . . . . ?
C29 C24 C25 C26 -1.4(8) . . . . ?
C42 C35 C34 C68 109.1(6) . . . . ?
C42 C35 C34 C33 -72.0(7) . . . . ?
C48 C43 C44 C45 -0.6(8) . . . . ?
C45 C46 C47 C48 -3.0(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.325 0.243 0.412 241.1 51.5 ?
2 0.325 0.257 0.912 241.1 50.9 ?
3 -0.325 0.743 0.088 241.1 52.0 ?
4 -0.325 0.757 0.588 241.1 51.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-06-12
_olex2_submission_original_sample_id spiroXANT
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.234
_oxdiff_exptl_absorpt_empirical_full_min 0.689
