# Electronic Supplementary Material (ESI) for ChemComm.
# 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_i425
_database_code_depnum_ccdc_archive 'CCDC 1989895'
loop_
_audit_author_name
_audit_author_address
'Jagadese VITTAL'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.75 H28 Ag F3 N2 O3.75 P S'
_chemical_formula_weight         725.46

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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                   26.6378(6)
_cell_length_b                   9.0287(2)
_cell_length_c                   27.6480(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.8540(10)
_cell_angle_gamma                90
_cell_volume                     6213.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.57

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not Measured'
_exptl_crystal_density_method    'not Measured'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             2940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.692
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    0.824
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60217
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.433
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15664
_reflns_number_gt                11716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+17.9528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15664
_refine_ls_number_parameters     879
_refine_ls_number_restraints     1091
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.020
_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 0.67998(2) 0.14996(3) 0.18176(2) 0.01671(6) Uani 1 1 d . U . . .
P1 P 0.60211(4) 0.08248(10) 0.11208(4) 0.01844(19) Uani 1 1 d . U . . .
N1 N 0.72238(11) 0.0694(3) 0.26453(10) 0.0154(6) Uani 1 1 d . U . . .
N2 N 0.77468(12) -0.1286(3) 0.31298(11) 0.0179(6) Uani 1 1 d . U . . .
C1 C 0.74641(14) -0.0625(4) 0.26868(13) 0.0166(7) Uani 1 1 d . U . . .
H1 H 0.7430 -0.1129 0.2375 0.020 Uiso 1 1 calc R U . . .
C2 C 0.77890(14) -0.0580(4) 0.35680(13) 0.0171(7) Uani 1 1 d . U . . .
H2 H 0.7990 -0.1033 0.3889 0.021 Uiso 1 1 calc R U . . .
C3 C 0.75520(13) 0.0789(3) 0.35743(13) 0.0147(7) Uani 1 1 d . U . . .
C4 C 0.72715(14) 0.1385(4) 0.30884(13) 0.0166(7) Uani 1 1 d . U . . .
H4 H 0.7106 0.2326 0.3070 0.020 Uiso 1 1 calc R U . . .
C5 C 0.76008(14) 0.1578(4) 0.40459(13) 0.0183(7) Uani 1 1 d . U . . .
H5 H 0.7535 0.2614 0.4023 0.022 Uiso 1 1 calc R U . . .
C6 C 0.77318(15) 0.0945(4) 0.45087(13) 0.0204(7) Uani 1 1 d . U . . .
H6 H 0.7773 -0.0101 0.4521 0.024 Uiso 1 1 calc R U . . .
C7 C 0.78194(15) 0.1693(4) 0.50002(13) 0.0198(7) Uani 1 1 d . U . . .
C8 C 0.78522(17) 0.0851(4) 0.54342(14) 0.0286(9) Uani 1 1 d . U . . .
H8 H 0.7821 -0.0196 0.5405 0.034 Uiso 1 1 calc R U . . .
C9 C 0.79297(19) 0.1520(5) 0.59062(15) 0.0351(10) Uani 1 1 d . U . . .
H9 H 0.7947 0.0938 0.6198 0.042 Uiso 1 1 calc R U . . .
C10 C 0.79810(18) 0.3044(5) 0.59481(15) 0.0345(10) Uani 1 1 d . U . . .
H10 H 0.8033 0.3509 0.6271 0.041 Uiso 1 1 calc R U . . .
C11 C 0.79567(17) 0.3892(4) 0.55260(15) 0.0301(9) Uani 1 1 d . U . . .
H11 H 0.7996 0.4937 0.5560 0.036 Uiso 1 1 calc R U . . .
C12 C 0.78749(15) 0.3230(4) 0.50536(14) 0.0221(8) Uani 1 1 d . U . . .
H12 H 0.7856 0.3822 0.4764 0.027 Uiso 1 1 calc R U . . .
C1A C 0.59770(15) -0.1152(4) 0.09781(15) 0.0232(8) Uani 1 1 d . U . . .
C2A C 0.6010(2) -0.2123(4) 0.13742(16) 0.0419(12) Uani 1 1 d . U . . .
H2A H 0.6046 -0.1747 0.1706 0.050 Uiso 1 1 calc R U . . .
C3A C 0.5990(2) -0.3640(5) 0.12926(18) 0.0502(14) Uani 1 1 d . U . . .
H3A H 0.6006 -0.4298 0.1566 0.060 Uiso 1 1 calc R U . . .
C4A C 0.59452(18) -0.4193(5) 0.08172(19) 0.0434(12) Uani 1 1 d . U . . .
H4A H 0.5930 -0.5233 0.0761 0.052 Uiso 1 1 calc R U . . .
C5A C 0.59232(17) -0.3248(5) 0.04243(19) 0.0378(10) Uani 1 1 d . U . . .
H5A H 0.5898 -0.3635 0.0097 0.045 Uiso 1 1 calc R U . . .
C6A C 0.59371(15) -0.1720(4) 0.04999(16) 0.0278(9) Uani 1 1 d . U . . .
H6A H 0.5919 -0.1069 0.0224 0.033 Uiso 1 1 calc R U . . .
C1B C 0.53967(15) 0.1314(4) 0.12022(14) 0.0220(8) Uani 1 1 d . U . . .
C2B C 0.54011(17) 0.2488(4) 0.15269(17) 0.0331(9) Uani 1 1 d . U . . .
H2B H 0.5730 0.2972 0.1713 0.040 Uiso 1 1 calc R U . . .
C3B C 0.4929(2) 0.2963(6) 0.1583(2) 0.0507(13) Uani 1 1 d . U . . .
H3B H 0.4933 0.3771 0.1804 0.061 Uiso 1 1 calc R U . . .
C4B C 0.4450(2) 0.2250(6) 0.1313(2) 0.0523(13) Uani 1 1 d . U . . .
H4B H 0.4125 0.2585 0.1343 0.063 Uiso 1 1 calc R U . . .
C5B C 0.44451(19) 0.1049(5) 0.09997(19) 0.0438(12) Uani 1 1 d . U . . .
H5B H 0.4117 0.0548 0.0823 0.053 Uiso 1 1 calc R U . . .
C6B C 0.49144(16) 0.0580(5) 0.09438(16) 0.0322(9) Uani 1 1 d . U . . .
H6B H 0.4909 -0.0246 0.0729 0.039 Uiso 1 1 calc R U . . .
C1C C 0.59879(15) 0.1687(4) 0.05151(13) 0.0207(7) Uani 1 1 d . U . . .
C2C C 0.64594(16) 0.1745(4) 0.04056(14) 0.0256(8) Uani 1 1 d . U . . .
H2C H 0.6780 0.1321 0.0641 0.031 Uiso 1 1 calc R U . . .
C3C C 0.64659(19) 0.2417(5) -0.00430(15) 0.0358(10) Uani 1 1 d . U . . .
H3C H 0.6787 0.2441 -0.0119 0.043 Uiso 1 1 calc R U . . .
C4C C 0.5995(2) 0.3057(5) -0.03816(16) 0.0414(11) Uani 1 1 d . U . . .
H4C H 0.5996 0.3525 -0.0689 0.050 Uiso 1 1 calc R U . . .
C5C C 0.5533(2) 0.3016(5) -0.02737(16) 0.0385(11) Uani 1 1 d . U . . .
H5C H 0.5217 0.3464 -0.0506 0.046 Uiso 1 1 calc R U . . .
C6C C 0.55217(17) 0.2328(4) 0.01703(15) 0.0282(9) Uani 1 1 d . U . . .
H6C H 0.5197 0.2293 0.0239 0.034 Uiso 1 1 calc R U . . .
Ag2 Ag 0.82217(2) 0.75638(3) 0.81547(2) 0.02024(7) Uani 1 1 d . U . . .
P2 P 0.89206(4) 0.66651(10) 0.88975(4) 0.01913(19) Uani 1 1 d . U . . .
N3 N 0.73404(12) 0.6818(3) 0.77343(11) 0.0192(6) Uani 1 1 d . U . . .
N4 N 0.68097(12) 0.4892(3) 0.72176(12) 0.0226(7) Uani 1 1 d . U . . .
C13 C 0.72779(14) 0.5526(4) 0.74883(15) 0.0221(8) Uani 1 1 d . U . . .
H13 H 0.7595 0.5009 0.7507 0.027 Uiso 1 1 calc R U . . .
C14 C 0.63654(14) 0.5613(4) 0.72014(14) 0.0215(8) Uani 1 1 d . U . . .
H14 H 0.6026 0.5183 0.7016 0.026 Uiso 1 1 calc R U . . .
C15 C 0.63826(14) 0.6967(4) 0.74464(13) 0.0181(7) Uani 1 1 d . U . . .
C16 C 0.68903(14) 0.7531(4) 0.77092(13) 0.0179(7) Uani 1 1 d . U . . .
H16 H 0.6921 0.8460 0.7879 0.021 Uiso 1 1 calc R U . . .
C17 C 0.59094(15) 0.7816(4) 0.74265(15) 0.0232(8) Uani 1 1 d . U . . .
H17 H 0.5971 0.8749 0.7597 0.028 Uiso 1 1 calc R U . . .
C18 C 0.54016(15) 0.7412(4) 0.71938(15) 0.0249(8) Uani 1 1 d . U . . .
H18 H 0.5340 0.6453 0.7043 0.030 Uiso 1 1 calc R U . . .
C19 C 0.49248(15) 0.8305(4) 0.71470(16) 0.0263(8) Uani 1 1 d . U . . .
C20 C 0.44232(16) 0.7803(5) 0.68393(16) 0.0313(9) Uani 1 1 d . U . . .
H20 H 0.4391 0.6863 0.6677 0.038 Uiso 1 1 calc R U . . .
C21 C 0.39634(17) 0.8644(5) 0.67621(18) 0.0381(10) Uani 1 1 d . U . . .
H21 H 0.3622 0.8286 0.6546 0.046 Uiso 1 1 calc R U . . .
C22 C 0.40069(19) 0.9996(5) 0.7001(2) 0.0492(13) Uani 1 1 d . U . . .
H22 H 0.3697 1.0591 0.6942 0.059 Uiso 1 1 calc R U . . .
C23 C 0.45043(19) 1.0492(5) 0.7328(3) 0.0590(16) Uani 1 1 d . U . . .
H23 H 0.4532 1.1407 0.7505 0.071 Uiso 1 1 calc R U . . .
C24 C 0.49602(18) 0.9663(5) 0.7398(2) 0.0462(13) Uani 1 1 d . U . . .
H24 H 0.5300 1.0020 0.7619 0.055 Uiso 1 1 calc R U . . .
C1D C 0.88287(15) 0.7069(4) 0.95044(14) 0.0215(7) Uani 1 1 d . U . . .
C2D C 0.90425(18) 0.6195(5) 0.99401(16) 0.0346(10) Uani 1 1 d . U . . .
H2D H 0.9248 0.5345 0.9929 0.042 Uiso 1 1 calc R U . . .
C3D C 0.89587(19) 0.6550(5) 1.03948(17) 0.0415(11) Uani 1 1 d . U . . .
H3D H 0.9109 0.5949 1.0694 0.050 Uiso 1 1 calc R U . . .
C4D C 0.86573(17) 0.7777(5) 1.04105(17) 0.0380(11) Uani 1 1 d . U . . .
H4D H 0.8599 0.8019 1.0721 0.046 Uiso 1 1 calc R U . . .
C5D C 0.84416(16) 0.8649(5) 0.99818(18) 0.0359(10) Uani 1 1 d . U . . .
H5D H 0.8237 0.9498 0.9996 0.043 Uiso 1 1 calc R U . . .
C6D C 0.85204(15) 0.8296(4) 0.95252(16) 0.0267(8) Uani 1 1 d . U . . .
H6D H 0.8364 0.8893 0.9226 0.032 Uiso 1 1 calc R U . . .
C1E C 0.95632(14) 0.7492(4) 0.89591(14) 0.0208(7) Uani 1 1 d . U . . .
C2E C 0.99314(15) 0.8000(4) 0.94231(15) 0.0269(8) Uani 1 1 d . U . . .
H2E H 0.9859 0.7890 0.9734 0.032 Uiso 1 1 calc R U . . .
C3E C 1.04043(17) 0.8667(5) 0.94351(16) 0.0331(9) Uani 1 1 d . U . . .
H3E H 1.0650 0.9033 0.9753 0.040 Uiso 1 1 calc R U . . .
C4E C 1.05218(17) 0.8804(5) 0.89889(18) 0.0366(10) Uani 1 1 d . U . . .
H4E H 1.0849 0.9251 0.9000 0.044 Uiso 1 1 calc R U . . .
C5E C 1.01584(17) 0.8282(5) 0.85250(17) 0.0385(11) Uani 1 1 d . U . . .
H5E H 1.0239 0.8363 0.8218 0.046 Uiso 1 1 calc R U . . .
C6E C 0.96820(17) 0.7648(5) 0.85059(16) 0.0315(9) Uani 1 1 d . U . . .
H6E H 0.9432 0.7314 0.8185 0.038 Uiso 1 1 calc R U . . .
C1F C 0.90408(17) 0.4677(4) 0.89344(14) 0.0242(8) Uani 1 1 d . U . . .
C2F C 0.8595(2) 0.3766(4) 0.88600(18) 0.0379(11) Uani 1 1 d . U . . .
H2F H 0.8248 0.4194 0.8772 0.046 Uiso 1 1 calc R U . . .
C3F C 0.8655(2) 0.2236(5) 0.8914(2) 0.0510(13) Uani 1 1 d . U . . .
H3F H 0.8352 0.1623 0.8869 0.061 Uiso 1 1 calc R U . . .
C4F C 0.9160(2) 0.1615(5) 0.90351(17) 0.0445(12) Uani 1 1 d . U . . .
H4F H 0.9205 0.0573 0.9078 0.053 Uiso 1 1 calc R U . . .
C5F C 0.9596(2) 0.2506(5) 0.90923(16) 0.0403(11) Uani 1 1 d . U . . .
H5F H 0.9940 0.2071 0.9167 0.048 Uiso 1 1 calc R U . . .
C6F C 0.95397(18) 0.4035(5) 0.90423(15) 0.0321(9) Uani 1 1 d . U . . .
H6F H 0.9844 0.4638 0.9082 0.039 Uiso 1 1 calc R U . . .
S1 S 0.80258(4) 0.06060(9) 0.14970(3) 0.02018(19) Uani 1 1 d D U . . .
O1 O 0.75469(10) 0.0100(3) 0.15796(10) 0.0223(5) Uani 1 1 d D U . . .
O2 O 0.79921(12) 0.2088(3) 0.12939(11) 0.0310(6) Uani 1 1 d D U . . .
O3 O 0.82674(11) -0.0470(3) 0.12667(11) 0.0311(6) Uani 1 1 d D U . . .
C25 C 0.85097(15) 0.0765(4) 0.21549(15) 0.0264(8) Uani 1 1 d D U . . .
F1 F 0.89971(10) 0.1113(3) 0.21657(10) 0.0417(6) Uani 1 1 d D U . . .
F2 F 0.83598(10) 0.1804(2) 0.24222(9) 0.0360(6) Uani 1 1 d D U . . .
F3 F 0.85524(9) -0.0512(2) 0.24151(9) 0.0328(5) Uani 1 1 d D U . . .
S2 S 0.80689(7) 0.70208(18) 0.68607(6) 0.0231(5) Uani 0.556(3) 1 d D U P A 1
O4 O 0.84086(12) 0.6477(4) 0.73827(10) 0.0406(8) Uani 1 1 d D U . A 1
O5 O 0.7807(3) 0.8408(8) 0.6799(3) 0.0319(17) Uani 0.556(3) 1 d D U P A 1
O6 O 0.7751(3) 0.5791(8) 0.6579(3) 0.0373(18) Uani 0.556(3) 1 d D U P A 1
C26 C 0.8552(3) 0.7322(8) 0.6550(3) 0.0332(16) Uani 0.556(3) 1 d D U P A 1
F4 F 0.8843(3) 0.6108(7) 0.6558(2) 0.0431(17) Uani 0.556(3) 1 d D U P A 1
F5 F 0.8892(2) 0.8412(6) 0.6765(2) 0.0595(16) Uani 0.556(3) 1 d D U P A 1
F6 F 0.8303(2) 0.7673(6) 0.60499(18) 0.0515(14) Uani 0.556(3) 1 d D U P A 1
S2A S 0.85268(9) 0.6850(2) 0.69460(8) 0.0213(6) Uani 0.444(3) 1 d D U P A 2
O5A O 0.8767(3) 0.8324(7) 0.7025(3) 0.044(2) Uani 0.444(3) 1 d D U P A 2
O6A O 0.8757(4) 0.5797(8) 0.6703(3) 0.0255(18) Uani 0.444(3) 1 d D U P A 2
C26A C 0.7864(3) 0.7196(9) 0.6475(3) 0.033(2) Uani 0.444(3) 1 d D U P A 2
F4A F 0.7881(4) 0.7659(7) 0.6029(2) 0.062(2) Uani 0.444(3) 1 d D U P A 2
F5A F 0.7603(3) 0.8217(9) 0.6652(3) 0.045(2) Uani 0.444(3) 1 d D U P A 2
F6A F 0.7567(3) 0.5956(9) 0.6384(3) 0.046(2) Uani 0.444(3) 1 d D U P A 2
O1S O 0.9831(3) 0.8808(10) 0.7212(3) 0.074(2) Uani 0.5 1 d . U P . .
H1S H 0.9513 0.9090 0.7143 0.111 Uiso 0.5 1 calc R U P . .
C1S C 0.9883(5) 0.8140(15) 0.6765(4) 0.071(4) Uani 0.5 1 d . U P . .
H1S1 H 0.9805 0.8876 0.6487 0.107 Uiso 0.5 1 calc R U P . .
H1S2 H 0.9629 0.7314 0.6651 0.107 Uiso 0.5 1 calc R U P . .
H1S3 H 1.0250 0.7770 0.6850 0.107 Uiso 0.5 1 calc R U P . .
O2S O 0.7718(11) 0.228(3) 0.0205(10) 0.064(6) Uani 0.45(3) 1 d . U P B 3
H2S H 0.7894 0.2161 0.0521 0.096 Uiso 0.45(3) 1 calc R U P B 3
C2S C 0.8074(9) 0.269(3) -0.0055(10) 0.056(5) Uani 0.45(3) 1 d . U P B 3
H2S1 H 0.8182 0.3722 0.0023 0.084 Uiso 0.45(3) 1 calc R U P B 3
H2S2 H 0.7891 0.2567 -0.0429 0.084 Uiso 0.45(3) 1 calc R U P B 3
H2S3 H 0.8393 0.2050 0.0063 0.084 Uiso 0.45(3) 1 calc R U P B 3
O2SA O 0.7815(10) 0.237(2) 0.0197(6) 0.048(4) Uani 0.55(3) 1 d . U P B 4
H2SA H 0.7922 0.1893 0.0476 0.072 Uiso 0.55(3) 1 calc R U P B 4
C2SA C 0.8226(6) 0.338(3) 0.0186(9) 0.061(5) Uani 0.55(3) 1 d . U P B 4
H2S4 H 0.8232 0.4231 0.0407 0.091 Uiso 0.55(3) 1 calc R U P B 4
H2S5 H 0.8151 0.3714 -0.0169 0.091 Uiso 0.55(3) 1 calc R U P B 4
H2S6 H 0.8575 0.2878 0.0314 0.091 Uiso 0.55(3) 1 calc R U P B 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.281(3) . ?
Ag1 N2 2.314(3) 2_655 ?
Ag1 P1 2.3538(9) . ?
P1 C1B 1.811(4) . ?
P1 C1C 1.820(4) . ?
P1 C1A 1.822(3) . ?
N1 C1 1.337(4) . ?
N1 C4 1.340(4) . ?
N2 C1 1.329(4) . ?
N2 C2 1.338(4) . ?
N2 Ag1 2.314(3) 2_645 ?
C2 C3 1.391(5) . ?
C3 C4 1.392(4) . ?
C3 C5 1.450(5) . ?
C5 C6 1.330(5) . ?
C6 C7 1.460(5) . ?
C7 C8 1.396(5) . ?
C7 C12 1.398(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.383(6) . ?
C10 C11 1.378(6) . ?
C11 C12 1.381(5) . ?
C1A C2A 1.381(5) . ?
C1A C6A 1.387(5) . ?
C2A C3A 1.386(6) . ?
C3A C4A 1.371(7) . ?
C4A C5A 1.366(7) . ?
C5A C6A 1.394(5) . ?
C1B C2B 1.386(5) . ?
C1B C6B 1.396(5) . ?
C2B C3B 1.390(6) . ?
C3B C4B 1.385(7) . ?
C4B C5B 1.384(7) . ?
C5B C6B 1.380(6) . ?
C1C C2C 1.394(5) . ?
C1C C6C 1.394(5) . ?
C2C C3C 1.386(5) . ?
C3C C4C 1.396(6) . ?
C4C C5C 1.365(7) . ?
C5C C6C 1.386(6) . ?
Ag2 N3 2.318(3) . ?
Ag2 N4 2.329(3) 2_656 ?
Ag2 P2 2.3706(9) . ?
Ag2 O4 2.554(3) . ?
P2 C1D 1.817(4) . ?
P2 C1E 1.819(4) . ?
P2 C1F 1.820(4) . ?
N3 C13 1.331(4) . ?
N3 C16 1.340(4) . ?
N4 C13 1.334(5) . ?
N4 C14 1.337(4) . ?
N4 Ag2 2.329(3) 2_646 ?
C14 C15 1.390(5) . ?
C15 C16 1.384(5) . ?
C15 C17 1.460(5) . ?
C17 C18 1.326(5) . ?
C18 C19 1.471(5) . ?
C19 C20 1.380(5) . ?
C19 C24 1.396(6) . ?
C20 C21 1.392(6) . ?
C21 C22 1.373(7) . ?
C22 C23 1.386(7) . ?
C23 C24 1.380(6) . ?
C1D C2D 1.382(5) . ?
C1D C6D 1.392(5) . ?
C2D C3D 1.390(6) . ?
C3D C4D 1.378(6) . ?
C4D C5D 1.367(6) . ?
C5D C6D 1.389(6) . ?
C1E C2E 1.386(5) . ?
C1E C6E 1.404(5) . ?
C2E C3E 1.386(6) . ?
C3E C4E 1.382(6) . ?
C4E C5E 1.385(6) . ?
C5E C6E 1.376(6) . ?
C1F C6F 1.382(6) . ?
C1F C2F 1.399(6) . ?
C2F C3F 1.392(6) . ?
C3F C4F 1.384(7) . ?
C4F C5F 1.375(7) . ?
C5F C6F 1.390(6) . ?
S1 O3 1.434(3) . ?
S1 O2 1.442(3) . ?
S1 O1 1.448(3) . ?
S1 C25 1.822(4) . ?
C25 F1 1.326(4) . ?
C25 F2 1.340(4) . ?
C25 F3 1.342(4) . ?
S2 O5 1.414(7) . ?
S2 O6 1.445(7) . ?
S2 O4 1.487(3) . ?
S2 C26 1.804(7) . ?
C26 F5 1.326(8) . ?
C26 F4 1.337(8) . ?
C26 F6 1.342(7) . ?
S2A O6A 1.422(7) . ?
S2A O5A 1.460(6) . ?
S2A C26A 1.810(8) . ?
C26A F4A 1.318(8) . ?
C26A F6A 1.342(10) . ?
C26A F5A 1.347(9) . ?
O1S C1S 1.426(13) . ?
O2S C2S 1.43(2) . ?
O2SA C2SA 1.43(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 98.72(10) . 2_655 ?
N1 Ag1 P1 135.73(7) . . ?
N2 Ag1 P1 124.29(7) 2_655 . ?
C1B P1 C1C 105.32(17) . . ?
C1B P1 C1A 105.93(17) . . ?
C1C P1 C1A 103.97(17) . . ?
C1B P1 Ag1 114.58(12) . . ?
C1C P1 Ag1 112.48(12) . . ?
C1A P1 Ag1 113.62(12) . . ?
C1 N1 C4 116.7(3) . . ?
C1 N1 Ag1 114.9(2) . . ?
C4 N1 Ag1 128.4(2) . . ?
C1 N2 C2 117.2(3) . . ?
C1 N2 Ag1 123.9(2) . 2_645 ?
C2 N2 Ag1 118.8(2) . 2_645 ?
N2 C1 N1 125.1(3) . . ?
N2 C2 C3 122.9(3) . . ?
C2 C3 C4 114.9(3) . . ?
C2 C3 C5 123.5(3) . . ?
C4 C3 C5 121.6(3) . . ?
N1 C4 C3 123.1(3) . . ?
C6 C5 C3 124.3(3) . . ?
C5 C6 C7 126.7(3) . . ?
C8 C7 C12 118.5(3) . . ?
C8 C7 C6 119.2(3) . . ?
C12 C7 C6 122.2(3) . . ?
C9 C8 C7 121.0(4) . . ?
C10 C9 C8 119.3(4) . . ?
C11 C10 C9 120.6(4) . . ?
C10 C11 C12 120.3(4) . . ?
C11 C12 C7 120.3(4) . . ?
C2A C1A C6A 118.9(3) . . ?
C2A C1A P1 118.0(3) . . ?
C6A C1A P1 123.1(3) . . ?
C1A C2A C3A 120.7(4) . . ?
C4A C3A C2A 120.1(4) . . ?
C5A C4A C3A 120.0(4) . . ?
C4A C5A C6A 120.5(4) . . ?
C1A C6A C5A 119.9(4) . . ?
C2B C1B C6B 119.3(4) . . ?
C2B C1B P1 118.1(3) . . ?
C6B C1B P1 122.7(3) . . ?
C1B C2B C3B 120.6(4) . . ?
C4B C3B C2B 119.5(4) . . ?
C5B C4B C3B 120.2(4) . . ?
C6B C5B C4B 120.2(4) . . ?
C5B C6B C1B 120.2(4) . . ?
C2C C1C C6C 119.2(4) . . ?
C2C C1C P1 117.6(3) . . ?
C6C C1C P1 123.1(3) . . ?
C3C C2C C1C 120.7(4) . . ?
C2C C3C C4C 119.1(4) . . ?
C5C C4C C3C 120.4(4) . . ?
C4C C5C C6C 120.8(4) . . ?
C5C C6C C1C 119.8(4) . . ?
N3 Ag2 N4 99.78(10) . 2_656 ?
N3 Ag2 P2 132.68(8) . . ?
N4 Ag2 P2 125.83(8) 2_656 . ?
N3 Ag2 O4 86.18(10) . . ?
N4 Ag2 O4 87.97(11) 2_656 . ?
P2 Ag2 O4 105.42(7) . . ?
C1D P2 C1E 105.23(17) . . ?
C1D P2 C1F 103.00(17) . . ?
C1E P2 C1F 105.00(18) . . ?
C1D P2 Ag2 114.14(12) . . ?
C1E P2 Ag2 111.30(12) . . ?
C1F P2 Ag2 117.03(13) . . ?
C13 N3 C16 116.6(3) . . ?
C13 N3 Ag2 115.5(2) . . ?
C16 N3 Ag2 127.9(2) . . ?
C13 N4 C14 116.7(3) . . ?
C13 N4 Ag2 121.0(2) . 2_646 ?
C14 N4 Ag2 122.1(2) . 2_646 ?
N3 C13 N4 125.8(3) . . ?
N4 C14 C15 122.4(3) . . ?
C16 C15 C14 115.8(3) . . ?
C16 C15 C17 119.7(3) . . ?
C14 C15 C17 124.4(3) . . ?
N3 C16 C15 122.6(3) . . ?
C18 C17 C15 126.3(4) . . ?
C17 C18 C19 126.3(4) . . ?
C20 C19 C24 118.3(4) . . ?
C20 C19 C18 119.3(4) . . ?
C24 C19 C18 122.3(4) . . ?
C19 C20 C21 121.4(4) . . ?
C22 C21 C20 119.5(4) . . ?
C21 C22 C23 119.9(4) . . ?
C24 C23 C22 120.4(5) . . ?
C23 C24 C19 120.4(4) . . ?
C2D C1D C6D 119.0(4) . . ?
C2D C1D P2 122.8(3) . . ?
C6D C1D P2 118.2(3) . . ?
C1D C2D C3D 120.5(4) . . ?
C4D C3D C2D 119.8(4) . . ?
C5D C4D C3D 120.3(4) . . ?
C4D C5D C6D 120.2(4) . . ?
C5D C6D C1D 120.2(4) . . ?
C2E C1E C6E 118.9(4) . . ?
C2E C1E P2 123.7(3) . . ?
C6E C1E P2 117.5(3) . . ?
C1E C2E C3E 120.2(4) . . ?
C4E C3E C2E 120.7(4) . . ?
C3E C4E C5E 119.4(4) . . ?
C6E C5E C4E 120.5(4) . . ?
C5E C6E C1E 120.3(4) . . ?
C6F C1F C2F 119.1(4) . . ?
C6F C1F P2 124.2(3) . . ?
C2F C1F P2 116.6(3) . . ?
C3F C2F C1F 120.5(4) . . ?
C4F C3F C2F 119.5(5) . . ?
C5F C4F C3F 119.9(4) . . ?
C4F C5F C6F 120.9(4) . . ?
C1F C6F C5F 120.0(4) . . ?
O3 S1 O2 115.57(16) . . ?
O3 S1 O1 114.60(16) . . ?
O2 S1 O1 114.73(16) . . ?
O3 S1 C25 103.10(17) . . ?
O2 S1 C25 103.87(17) . . ?
O1 S1 C25 102.55(16) . . ?
F1 C25 F2 107.6(3) . . ?
F1 C25 F3 107.2(3) . . ?
F2 C25 F3 106.9(3) . . ?
F1 C25 S1 112.3(3) . . ?
F2 C25 S1 111.2(3) . . ?
F3 C25 S1 111.3(2) . . ?
O5 S2 O6 116.5(4) . . ?
O5 S2 O4 120.9(3) . . ?
O6 S2 O4 107.8(3) . . ?
O5 S2 C26 102.3(4) . . ?
O6 S2 C26 104.0(4) . . ?
O4 S2 C26 102.7(3) . . ?
S2 O4 Ag2 116.86(17) . . ?
F5 C26 F4 107.6(6) . . ?
F5 C26 F6 107.1(6) . . ?
F4 C26 F6 106.2(6) . . ?
F5 C26 S2 112.8(5) . . ?
F4 C26 S2 112.1(5) . . ?
F6 C26 S2 110.6(5) . . ?
O6A S2A O5A 116.1(5) . . ?
O6A S2A C26A 104.5(5) . . ?
O5A S2A C26A 102.4(4) . . ?
F4A C26A F6A 107.7(8) . . ?
F4A C26A F5A 108.4(7) . . ?
F6A C26A F5A 107.1(8) . . ?
F4A C26A S2A 112.2(7) . . ?
F6A C26A S2A 110.5(6) . . ?
F5A C26A S2A 110.8(6) . . ?

_refine_diff_density_max         0.993
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.110



####################################################################### 
# 
# 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_i650
_database_code_depnum_ccdc_archive 'CCDC 1990101'
loop_
_audit_author_name
_audit_author_address
'Jagadese VITTAL'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 N4'
_chemical_formula_weight         364.44

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.4634(5)
_cell_length_b                   8.3919(4)
_cell_length_c                   10.5935(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.999(2)
_cell_angle_gamma                90
_cell_volume                     918.74(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7662
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      29.60

_exptl_crystal_description       Block
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.263
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker d8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9410
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.127
_diffrn_reflns_theta_max         29.558
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2562
_reflns_number_gt                2267
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+0.4837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2562
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.21398(11) 0.57582(14) 0.46403(11) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.37734(12) 0.51281(14) 0.33830(11) 0.0279(3) Uani 1 1 d . . . . .
C1 C 0.26465(13) 0.48877(15) 0.37851(12) 0.0254(3) Uani 1 1 d . . . . .
H1 H 0.214962 0.400424 0.342646 0.031 Uiso 1 1 calc R U . . .
C2 C 0.28389(12) 0.70066(15) 0.51156(13) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.251273 0.765166 0.572988 0.029 Uiso 1 1 calc R U . . .
C3 C 0.40232(11) 0.74194(14) 0.47614(11) 0.0199(2) Uani 1 1 d . . . . .
C4 C 0.44535(13) 0.64004(16) 0.38868(12) 0.0248(3) Uani 1 1 d . . . . .
H4 H 0.526767 0.661022 0.363083 0.030 Uiso 1 1 calc R U . . .
C5 C 0.47694(11) 0.88236(14) 0.53615(11) 0.0187(2) Uani 1 1 d . . . . .
H5 H 0.510529 0.857184 0.627596 0.022 Uiso 1 1 calc R U . . .
C6 C 0.58972(11) 0.94855(14) 0.47154(11) 0.0190(2) Uani 1 1 d . . . . .
H6 H 0.584518 0.902837 0.383710 0.023 Uiso 1 1 calc R U . . .
C7 C 0.72392(11) 0.92500(14) 0.54446(12) 0.0203(2) Uani 1 1 d . . . . .
C8 C 0.75716(12) 0.96608(15) 0.67372(12) 0.0235(3) Uani 1 1 d . . . . .
H8 H 0.694544 1.015401 0.716812 0.028 Uiso 1 1 calc R U . . .
C9 C 0.88088(13) 0.93564(15) 0.74017(13) 0.0264(3) Uani 1 1 d . . . . .
H9 H 0.902506 0.964878 0.827537 0.032 Uiso 1 1 calc R U . . .
C10 C 0.97235(13) 0.86194(17) 0.67712(15) 0.0289(3) Uani 1 1 d . . . . .
H10 H 1.056338 0.839286 0.721832 0.035 Uiso 1 1 calc R U . . .
C11 C 0.94065(12) 0.82184(17) 0.54935(14) 0.0285(3) Uani 1 1 d . . . . .
H11 H 1.003097 0.771792 0.506469 0.034 Uiso 1 1 calc R U . . .
C12 C 0.81823(12) 0.85436(15) 0.48365(13) 0.0236(3) Uani 1 1 d . . . . .
H12 H 0.798304 0.827991 0.395553 0.028 Uiso 1 1 calc R U . . .


_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
N1 C2 1.3308(17) . ?
N1 C1 1.3363(18) . ?
N2 C1 1.3303(17) . ?
N2 C4 1.3463(17) . ?
C2 C3 1.3934(17) . ?
C3 C4 1.3867(17) . ?
C3 C5 1.4990(16) . ?
C5 C6 1.5564(16) . ?
C5 C6 1.5777(16) 3_676 ?
C6 C7 1.5060(17) . ?
C7 C12 1.3926(17) . ?
C7 C8 1.4021(17) . ?
C8 C9 1.3969(18) . ?
C9 C10 1.395(2) . ?
C10 C11 1.384(2) . ?
C11 C12 1.3859(18) . ?

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
C2 N1 C1 115.72(11) . . ?
C1 N2 C4 115.68(11) . . ?
N2 C1 N1 126.85(12) . . ?
N1 C2 C3 123.59(12) . . ?
C4 C3 C2 114.96(11) . . ?
C4 C3 C5 124.48(11) . . ?
C2 C3 C5 120.49(11) . . ?
N2 C4 C3 123.18(12) . . ?
C3 C5 C6 118.33(9) . . ?
C3 C5 C6 119.24(10) . 3_676 ?
C6 C5 C6 90.90(8) . 3_676 ?
C7 C6 C5 115.97(10) . . ?
C7 C6 C5 120.91(10) . 3_676 ?
C5 C6 C5 89.10(8) . 3_676 ?
C12 C7 C8 118.10(11) . . ?
C12 C7 C6 119.33(11) . . ?
C8 C7 C6 122.53(11) . . ?
C9 C8 C7 121.06(12) . . ?
C10 C9 C8 119.41(12) . . ?
C11 C10 C9 119.92(12) . . ?
C10 C11 C12 120.31(12) . . ?
C11 C12 C7 121.18(12) . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.049



