# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_HIG-II-17
_audit_block_doi                 10.5517/ccdc.csd.cc2qdd8t
_database_code_depnum_ccdc_archive 'CCDC 2514356'
loop_
_audit_author_name
_audit_author_address
'Ha-Jin Lee'
;Seoul Womens Univeristy
South Korea
;
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_HIG-II-17           
;
PROBLEM: Hirshfeld Test Diff for    C16      --C17      .        8.3 s.u.
RESPONSE: This is due to the poor diffraction of the crystal.
;
_vrf_PLAT241_HIG-II-17           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C17 Check
RESPONSE: This is due to the poor diffraction of the crystal.
;
_vrf_PLAT340_HIG-II-17           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01355 Ang.
RESPONSE: This is due to the poor diffraction of the crystal.
;
# Added during the CSD deposition process: Tuesday 09 December 2025 04:16 AM
# end Validation Reply Form

_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H48 N6 O4, 2(C H4 O)'
_chemical_formula_sum            'C37 H56 N6 O6'
_chemical_formula_weight         680.87
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.339(5)
_cell_length_b                   18.620(9)
_cell_length_c                   10.873(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.783(12)
_cell_angle_gamma                90
_cell_volume                     1886.5(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3290
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      19.98
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5373
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.1710
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21080
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.969
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      253(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                3897
_reflns_number_total             9649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1174 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.0(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9649
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.0988
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1498P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.3155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C36-O5
 1.43 with sigma of 0.003
 C37-O6
 1.43 with sigma of 0.003
 C7-C8
 1.52 with sigma of 0.003
 C9-C10
 1.52 with sigma of 0.003
 C10-C11
 1.52 with sigma of 0.003
 C15-C16
 1.52 with sigma of 0.003
 C19-C20
 1.52 with sigma of 0.003
 C18-C19
 1.52 with sigma of 0.003
 C17-C18
 1.52 with sigma of 0.003
 C16-C17
 1.52 with sigma of 0.003
 C26-C27
 1.52 with sigma of 0.003
 C27-C28
 1.52 with sigma of 0.003
 C28-C29
 1.52 with sigma of 0.003
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
3.a Ternary CH refined with riding coordinates:
 C7(H7), C13(H13), C15(H15), C21(H21), C23(H23), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C32(H32), C33(H33), C34(H34), C35(H35),
 N2(H2), N3(H3A), N4(H4A), N5(H5A)
3.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
3.e Idealised tetrahedral OH refined as rotating group:
 O5(H5B), O6(H6A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.7404(10) 0.6460(4) 0.7418(7) 0.053(2) Uani 1 1 d . . . . .
C2 C 0.5911(11) 0.6712(4) 0.6996(7) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.5761(12) 0.7263(5) 0.6169(9) 0.073(3) Uani 1 1 d . . . . .
H3 H 0.6600 0.7447 0.5876 0.087 Uiso 1 1 calc R U . . .
C4 C 0.3347(12) 0.7285(6) 0.6207(10) 0.081(3) Uani 1 1 d . . . . .
H4 H 0.2469 0.7484 0.5933 0.098 Uiso 1 1 calc R U . . .
C5 C 0.3353(13) 0.6738(6) 0.7045(10) 0.082(3) Uani 1 1 d . . . . .
H5 H 0.2505 0.6576 0.7352 0.099 Uiso 1 1 calc R U . . .
C6 C 0.4664(11) 0.6428(5) 0.7425(9) 0.067(3) Uani 1 1 d . . . . .
H6 H 0.4704 0.6038 0.7959 0.081 Uiso 1 1 calc R U . . .
C7 C 0.8961(10) 0.5508(4) 0.8352(6) 0.054(2) Uani 1 1 d D . . . .
H7 H 0.9504 0.5927 0.8667 0.065 Uiso 1 1 calc R U . . .
C8 C 0.8773(11) 0.5024(5) 0.9456(7) 0.069(3) Uani 1 1 d D . . . .
H8A H 0.8737 0.4528 0.9184 0.083 Uiso 1 1 calc R U . . .
H8B H 0.7865 0.5135 0.9798 0.083 Uiso 1 1 calc R U . . .
C9 C 0.9979(10) 0.5108(7) 1.0463(9) 0.087(3) Uani 1 1 d D . . . .
H9A H 1.0040 0.5611 1.0696 0.105 Uiso 1 1 calc R U . . .
H9B H 0.9721 0.4841 1.1182 0.105 Uiso 1 1 calc R U . . .
C10 C 1.1458(10) 0.4863(6) 1.0134(8) 0.089(3) Uani 1 1 d D . . . .
H10A H 1.2139 0.4985 1.0814 0.106 Uiso 1 1 calc R U . . .
H10B H 1.1444 0.4344 1.0065 0.106 Uiso 1 1 calc R U . . .
C11 C 1.2013(11) 0.5167(6) 0.8960(8) 0.076(3) Uani 1 1 d D . . . .
H11A H 1.3035 0.5073 0.8962 0.091 Uiso 1 1 calc R U . . .
H11B H 1.1882 0.5684 0.8959 0.091 Uiso 1 1 calc R U . . .
C12 C 1.1267(10) 0.4854(5) 0.7758(9) 0.071(3) Uani 1 1 d . . . . .
H12A H 1.1923 0.4902 0.7107 0.085 Uiso 1 1 calc R U . . .
H12B H 1.1117 0.4345 0.7884 0.085 Uiso 1 1 calc R U . . .
C13 C 0.9818(9) 0.5189(4) 0.7298(7) 0.051(2) Uani 1 1 d . . . . .
H13 H 1.0013 0.5580 0.6729 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8915(9) 0.4626(4) 0.6583(7) 0.0491(19) Uani 1 1 d . . . . .
C15 C 0.7320(9) 0.4345(4) 0.4767(6) 0.056(2) Uani 1 1 d D . . . .
H15 H 0.7541 0.3855 0.5048 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7687(13) 0.4376(6) 0.3426(6) 0.088(3) Uani 1 1 d D . . . .
H16A H 0.8716 0.4446 0.3420 0.105 Uiso 1 1 calc R U . . .
H16B H 0.7479 0.3908 0.3069 0.105 Uiso 1 1 calc R U . . .
C17 C 0.6977(18) 0.4930(11) 0.2568(19) 0.200(9) Uani 1 1 d D U . . .
H17A H 0.7462 0.5377 0.2790 0.239 Uiso 1 1 calc R U . . .
H17B H 0.7283 0.4806 0.1760 0.239 Uiso 1 1 calc R U . . .
C18 C 0.5415(16) 0.5136(11) 0.2343(13) 0.157(6) Uani 1 1 d D U . . .
H18A H 0.4894 0.4722 0.2008 0.188 Uiso 1 1 calc R U . . .
H18B H 0.5346 0.5510 0.1720 0.188 Uiso 1 1 calc R U . . .
C19 C 0.4678(16) 0.5399(8) 0.3457(8) 0.128(5) Uani 1 1 d D . . . .
H19A H 0.3709 0.5210 0.3378 0.154 Uiso 1 1 calc R U . . .
H19B H 0.4595 0.5917 0.3372 0.154 Uiso 1 1 calc R U . . .
C20 C 0.5241(11) 0.5258(5) 0.4774(8) 0.072(3) Uani 1 1 d D . . . .
H20A H 0.4495 0.5375 0.5321 0.087 Uiso 1 1 calc R U . . .
H20B H 0.6047 0.5575 0.4975 0.087 Uiso 1 1 calc R U . . .
C21 C 0.5723(9) 0.4477(4) 0.5014(7) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.5140 0.4170 0.4447 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5432(9) 0.4247(5) 0.6334(7) 0.053(2) Uani 1 1 d . . . . .
C23 C 0.4683(9) 0.3266(5) 0.7656(7) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.4056 0.3629 0.7990 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3745(10) 0.2595(6) 0.7376(8) 0.069(2) Uani 1 1 d . . . . .
H24A H 0.3160 0.2682 0.6620 0.083 Uiso 1 1 calc R U . . .
H24B H 0.4373 0.2194 0.7226 0.083 Uiso 1 1 calc R U . . .
C25 C 0.2782(16) 0.2380(8) 0.8347(12) 0.121(5) Uani 1 1 d . . . . .
H25A H 0.2006 0.2728 0.8325 0.145 Uiso 1 1 calc R U . . .
H25B H 0.2358 0.1924 0.8094 0.145 Uiso 1 1 calc R U . . .
C26 C 0.3300(16) 0.2303(6) 0.9635(10) 0.109(4) Uani 1 1 d D . . . .
H26A H 0.4001 0.1918 0.9693 0.131 Uiso 1 1 calc R U . . .
H26B H 0.2500 0.2158 1.0104 0.131 Uiso 1 1 calc R U . . .
C27 C 0.3978(10) 0.2970(6) 1.0234(8) 0.098(4) Uani 1 1 d D . . . .
H27A H 0.3373 0.3376 0.9996 0.118 Uiso 1 1 calc R U . . .
H27B H 0.3953 0.2916 1.1119 0.118 Uiso 1 1 calc R U . . .
C28 C 0.5506(10) 0.3160(6) 0.9959(6) 0.083(3) Uani 1 1 d D . . . .
H28A H 0.6138 0.2832 1.0430 0.100 Uiso 1 1 calc R U . . .
H28B H 0.5700 0.3637 1.0286 0.100 Uiso 1 1 calc R U . . .
C29 C 0.5955(9) 0.3153(5) 0.8639(6) 0.0524(19) Uani 1 1 d D . . . .
H29 H 0.6599 0.3564 0.8563 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6807(9) 0.2491(5) 0.8319(8) 0.058(2) Uani 1 1 d . . . . .
C31 C 0.8665(9) 0.2107(4) 0.6914(7) 0.051(2) Uani 1 1 d . . . . .
C32 C 0.8564(10) 0.1360(4) 0.7089(9) 0.064(2) Uani 1 1 d . . . . .
H32 H 0.7945 0.1172 0.7642 0.077 Uiso 1 1 calc R U . . .
C33 C 0.9396(13) 0.0915(5) 0.6430(11) 0.082(3) Uani 1 1 d . . . . .
H33 H 0.9306 0.0422 0.6544 0.098 Uiso 1 1 calc R U . . .
C34 C 1.0415(10) 0.1861(5) 0.5503(9) 0.066(2) Uani 1 1 d . . . . .
H34 H 1.1079 0.2043 0.4983 0.079 Uiso 1 1 calc R U . . .
C35 C 0.9604(9) 0.2340(5) 0.6080(8) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.9681 0.2827 0.5913 0.068 Uiso 1 1 calc R U . . .
N1 N 0.4566(11) 0.7556(5) 0.5751(7) 0.082(2) Uani 1 1 d . . . . .
N2 N 0.7563(8) 0.5783(4) 0.7830(6) 0.0547(17) Uani 1 1 d . . . . .
H2 H 0.6831 0.5502 0.7790 0.066 Uiso 1 1 calc R U . . .
N3 N 0.8293(7) 0.4816(3) 0.5498(5) 0.0520(16) Uani 1 1 d . . . . .
H3A H 0.8472 0.5235 0.5214 0.062 Uiso 1 1 calc R U . . .
N4 N 0.5153(7) 0.3555(3) 0.6499(5) 0.0516(17) Uani 1 1 d . . . . .
H4A H 0.5254 0.3263 0.5897 0.062 Uiso 1 1 calc R U . . .
N5 N 0.7809(7) 0.2604(3) 0.7489(6) 0.0517(16) Uani 1 1 d . . . . .
H5A H 0.7936 0.3045 0.7289 0.062 Uiso 1 1 calc R U . . .
N6 N 1.0342(10) 0.1145(4) 0.5620(7) 0.075(2) Uani 1 1 d . . . . .
O1 O 0.8433(8) 0.6877(3) 0.7406(6) 0.0762(19) Uani 1 1 d . . . . .
O2 O 0.8752(7) 0.4021(3) 0.7049(6) 0.0706(18) Uani 1 1 d . . . . .
O3 O 0.5421(7) 0.4691(3) 0.7193(5) 0.0628(16) Uani 1 1 d . . . . .
O4 O 0.6637(8) 0.1900(4) 0.8796(7) 0.093(2) Uani 1 1 d . . . . .
C36 C 1.0575(18) 0.7947(10) 0.9179(14) 0.159(7) Uani 1 1 d D . . . .
H36A H 1.1513 0.7803 0.8965 0.239 Uiso 1 1 calc R U . . .
H36B H 1.0145 0.7566 0.9622 0.239 Uiso 1 1 calc R U . . .
H36C H 1.0651 0.8369 0.9687 0.239 Uiso 1 1 calc R U . . .
O5 O 0.9703(16) 0.8101(8) 0.8082(13) 0.183(5) Uani 1 1 d D U . . .
H5B H 0.8912 0.7915 0.8125 0.274 Uiso 1 1 calc R U . . .
C37 C 0.834(2) 0.8913(10) 0.5453(15) 0.153(6) Uani 1 1 d D U . . .
H37A H 0.7508 0.9023 0.4924 0.230 Uiso 1 1 calc R U . . .
H37B H 0.8558 0.8411 0.5393 0.230 Uiso 1 1 calc R U . . .
H37C H 0.9142 0.9190 0.5206 0.230 Uiso 1 1 calc R U . . .
O6 O 0.807(2) 0.9085(12) 0.6698(15) 0.221(6) Uani 1 1 d D U . . .
H6A H 0.8815 0.9034 0.7138 0.332 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
C1 C2 1.514(13) . ?
C1 N2 1.341(10) . ?
C1 O1 1.236(10) . ?
C2 C3 1.366(12) . ?
C2 C6 1.387(13) . ?
C3 H3 0.9300 . ?
C3 N1 1.297(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(14) . ?
C4 N1 1.368(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.520(4) . ?
C7 C13 1.558(11) . ?
C7 N2 1.481(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.526(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.520(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.519(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.553(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.543(13) . ?
C13 H13 0.9800 . ?
C13 C14 1.525(11) . ?
C14 N3 1.328(10) . ?
C14 O2 1.249(9) . ?
C15 H15 0.9800 . ?
C15 C16 1.520(4) . ?
C15 C21 1.552(12) . ?
C15 N3 1.460(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.514(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.513(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.513(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.516(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.539(11) . ?
C21 H21 0.9800 . ?
C21 C22 1.539(11) . ?
C22 N4 1.329(10) . ?
C22 O3 1.248(9) . ?
C23 H23 0.9800 . ?
C23 C24 1.544(13) . ?
C23 C29 1.559(12) . ?
C23 N4 1.462(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.486(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.458(16) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.520(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.519(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.522(4) . ?
C29 H29 0.9800 . ?
C29 C30 1.519(12) . ?
C30 N5 1.358(10) . ?
C30 O4 1.231(11) . ?
C31 C32 1.408(11) . ?
C31 C35 1.372(11) . ?
C31 N5 1.398(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(13) . ?
C33 H33 0.9300 . ?
C33 N6 1.358(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.351(12) . ?
C34 N6 1.340(12) . ?
C35 H35 0.9300 . ?
N2 H2 0.8600 . ?
N3 H3A 0.8600 . ?
N4 H4A 0.8600 . ?
N5 H5A 0.8600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 O5 1.428(4) . ?
O5 H5B 0.8200 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 O6 1.428(4) . ?
O6 H6A 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 118.1(8) . . ?
O1 C1 C2 120.2(7) . . ?
O1 C1 N2 121.6(8) . . ?
C3 C2 C1 119.0(9) . . ?
C3 C2 C6 117.1(9) . . ?
C6 C2 C1 123.9(7) . . ?
C2 C3 H3 116.7 . . ?
N1 C3 C2 126.5(10) . . ?
N1 C3 H3 116.7 . . ?
C5 C4 H4 118.3 . . ?
C5 C4 N1 123.3(10) . . ?
N1 C4 H4 118.3 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(11) . . ?
C6 C5 H5 120.9 . . ?
C2 C6 C5 119.0(9) . . ?
C2 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 H7 106.3 . . ?
C8 C7 C13 116.6(7) . . ?
C13 C7 H7 106.3 . . ?
N2 C7 H7 106.3 . . ?
N2 C7 C8 111.3(7) . . ?
N2 C7 C13 109.4(6) . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C7 C8 C9 112.8(8) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C8 116.1(8) . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C9 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 C9 116.8(8) . . ?
C11 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C10 C11 C12 114.1(8) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 108.0 . . ?
C11 C12 H12B 108.0 . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 C11 117.2(8) . . ?
C13 C12 H12A 108.0 . . ?
C13 C12 H12B 108.0 . . ?
C7 C13 H13 108.0 . . ?
C12 C13 C7 113.4(7) . . ?
C12 C13 H13 108.0 . . ?
C14 C13 C7 110.1(7) . . ?
C14 C13 C12 109.3(7) . . ?
C14 C13 H13 108.0 . . ?
N3 C14 C13 117.7(7) . . ?
O2 C14 C13 119.4(7) . . ?
O2 C14 N3 122.9(7) . . ?
C16 C15 H15 106.1 . . ?
C16 C15 C21 116.1(8) . . ?
C21 C15 H15 106.1 . . ?
N3 C15 H15 106.1 . . ?
N3 C15 C16 109.1(7) . . ?
N3 C15 C21 112.4(6) . . ?
C15 C16 H16A 107.3 . . ?
C15 C16 H16B 107.3 . . ?
H16A C16 H16B 106.9 . . ?
C17 C16 C15 119.9(12) . . ?
C17 C16 H16A 107.3 . . ?
C17 C16 H16B 107.3 . . ?
C16 C17 H17A 104.6 . . ?
C16 C17 H17B 104.6 . . ?
H17A C17 H17B 105.7 . . ?
C18 C17 C16 130.6(17) . . ?
C18 C17 H17A 104.6 . . ?
C18 C17 H17B 104.6 . . ?
C17 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C17 C18 C19 115.9(15) . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C18 C19 H19A 106.5 . . ?
C18 C19 H19B 106.5 . . ?
C18 C19 C20 123.5(12) . . ?
H19A C19 H19B 106.5 . . ?
C20 C19 H19A 106.5 . . ?
C20 C19 H19B 106.5 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C19 C20 C21 113.9(9) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C15 C21 H21 107.4 . . ?
C20 C21 C15 113.2(7) . . ?
C20 C21 H21 107.4 . . ?
C20 C21 C22 110.7(7) . . ?
C22 C21 C15 110.4(6) . . ?
C22 C21 H21 107.4 . . ?
N4 C22 C21 116.4(7) . . ?
O3 C22 C21 121.6(7) . . ?
O3 C22 N4 122.0(7) . . ?
C24 C23 H23 106.6 . . ?
C24 C23 C29 115.0(7) . . ?
C29 C23 H23 106.6 . . ?
N4 C23 H23 106.6 . . ?
N4 C23 C24 109.0(6) . . ?
N4 C23 C29 112.4(7) . . ?
C23 C24 H24A 108.3 . . ?
C23 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C23 116.1(9) . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C24 C25 H25A 106.8 . . ?
C24 C25 H25B 106.8 . . ?
H25A C25 H25B 106.7 . . ?
C26 C25 C24 122.1(11) . . ?
C26 C25 H25A 106.8 . . ?
C26 C25 H25B 106.8 . . ?
C25 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
C25 C26 C27 115.7(10) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C26 C27 H27A 107.7 . . ?
C26 C27 H27B 107.7 . . ?
H27A C27 H27B 107.1 . . ?
C28 C27 C26 118.4(9) . . ?
C28 C27 H27A 107.7 . . ?
C28 C27 H27B 107.7 . . ?
C27 C28 H28A 107.2 . . ?
C27 C28 H28B 107.2 . . ?
C27 C28 C29 120.3(7) . . ?
H28A C28 H28B 106.9 . . ?
C29 C28 H28A 107.2 . . ?
C29 C28 H28B 107.2 . . ?
C23 C29 H29 106.3 . . ?
C28 C29 C23 113.6(7) . . ?
C28 C29 H29 106.3 . . ?
C30 C29 C23 109.8(6) . . ?
C30 C29 C28 113.8(7) . . ?
C30 C29 H29 106.3 . . ?
N5 C30 C29 114.9(7) . . ?
O4 C30 C29 122.9(8) . . ?
O4 C30 N5 122.1(8) . . ?
C35 C31 C32 116.9(8) . . ?
C35 C31 N5 119.7(7) . . ?
N5 C31 C32 123.3(8) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(9) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 117.8 . . ?
N6 C33 C32 124.3(9) . . ?
N6 C33 H33 117.8 . . ?
C35 C34 H34 117.3 . . ?
N6 C34 H34 117.3 . . ?
N6 C34 C35 125.3(9) . . ?
C31 C35 H35 120.0 . . ?
C34 C35 C31 120.0(8) . . ?
C34 C35 H35 120.0 . . ?
C3 N1 C4 115.8(8) . . ?
C1 N2 C7 121.9(7) . . ?
C1 N2 H2 119.0 . . ?
C7 N2 H2 119.0 . . ?
C14 N3 C15 123.0(6) . . ?
C14 N3 H3A 118.5 . . ?
C15 N3 H3A 118.5 . . ?
C22 N4 C23 123.0(7) . . ?
C22 N4 H4A 118.5 . . ?
C23 N4 H4A 118.5 . . ?
C30 N5 C31 129.4(7) . . ?
C30 N5 H5A 115.3 . . ?
C31 N5 H5A 115.3 . . ?
C34 N6 C33 114.5(8) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C36 H36A 109.5 . . ?
O5 C36 H36B 109.5 . . ?
O5 C36 H36C 109.5 . . ?
C36 O5 H5B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C37 H37A 109.5 . . ?
O6 C37 H37B 109.5 . . ?
O6 C37 H37C 109.5 . . ?
C37 O6 H6A 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O3 0.86 2.08 2.905(9) 160.6 .
N3 H3A N6 0.86 2.25 3.072(9) 160.4 2_756
N4 H4A N1 0.86 2.24 3.097(10) 176.3 2_646
N5 H5A O2 0.86 1.99 2.832(9) 164.5 .
O5 H5B O1 0.82 2.12 2.651(15) 122.2 .
O6 H6A O5 0.82 2.15 2.76(2) 130.8 .

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
C1 C2 C3 N1 -177.5(9) . . . . ?
C1 C2 C6 C5 175.2(9) . . . . ?
C2 C1 N2 C7 -175.1(6) . . . . ?
C2 C3 N1 C4 1.0(15) . . . . ?
C3 C2 C6 C5 -3.1(13) . . . . ?
C4 C5 C6 C2 3.6(15) . . . . ?
C5 C4 N1 C3 -0.4(15) . . . . ?
C6 C2 C3 N1 0.8(14) . . . . ?
C7 C8 C9 C10 -66.3(12) . . . . ?
C7 C13 C14 N3 102.3(8) . . . . ?
C7 C13 C14 O2 -75.4(9) . . . . ?
C8 C7 C13 C12 -49.9(10) . . . . ?
C8 C7 C13 C14 72.9(9) . . . . ?
C8 C7 N2 C1 140.7(7) . . . . ?
C8 C9 C10 C11 52.6(13) . . . . ?
C9 C10 C11 C12 -73.0(13) . . . . ?
C10 C11 C12 C13 82.6(11) . . . . ?
C11 C12 C13 C7 -28.2(11) . . . . ?
C11 C12 C13 C14 -151.4(7) . . . . ?
C12 C13 C14 N3 -132.5(8) . . . . ?
C12 C13 C14 O2 49.8(10) . . . . ?
C13 C7 C8 C9 90.2(10) . . . . ?
C13 C7 N2 C1 -89.0(8) . . . . ?
C13 C14 N3 C15 -175.4(7) . . . . ?
C15 C16 C17 C18 -48(3) . . . . ?
C15 C21 C22 N4 -84.1(9) . . . . ?
C15 C21 C22 O3 97.8(9) . . . . ?
C16 C15 C21 C20 -69.4(9) . . . . ?
C16 C15 C21 C22 165.8(8) . . . . ?
C16 C15 N3 C14 -136.0(8) . . . . ?
C16 C17 C18 C19 59(3) . . . . ?
C17 C18 C19 C20 -19(3) . . . . ?
C18 C19 C20 C21 -45(2) . . . . ?
C19 C20 C21 C15 88.7(11) . . . . ?
C19 C20 C21 C22 -146.7(10) . . . . ?
C20 C21 C22 N4 149.7(8) . . . . ?
C20 C21 C22 O3 -28.4(11) . . . . ?
C21 C15 C16 C17 38.7(16) . . . . ?
C21 C15 N3 C14 93.6(9) . . . . ?
C21 C22 N4 C23 -172.3(7) . . . . ?
C23 C24 C25 C26 -49.8(18) . . . . ?
C23 C29 C30 N5 83.8(9) . . . . ?
C23 C29 C30 O4 -98.1(10) . . . . ?
C24 C23 C29 C28 -78.5(9) . . . . ?
C24 C23 C29 C30 50.2(9) . . . . ?
C24 C23 N4 C22 151.0(8) . . . . ?
C24 C25 C26 C27 58(2) . . . . ?
C25 C26 C27 C28 -78.2(15) . . . . ?
C26 C27 C28 C29 47.0(15) . . . . ?
C27 C28 C29 C23 24.6(13) . . . . ?
C27 C28 C29 C30 -102.1(11) . . . . ?
C28 C29 C30 N5 -147.5(8) . . . . ?
C28 C29 C30 O4 30.6(12) . . . . ?
C29 C23 C24 C25 72.9(11) . . . . ?
C29 C23 N4 C22 -80.2(10) . . . . ?
C29 C30 N5 C31 -173.1(7) . . . . ?
C31 C32 C33 N6 1.1(16) . . . . ?
C32 C31 C35 C34 -2.3(13) . . . . ?
C32 C31 N5 C30 2.7(13) . . . . ?
C32 C33 N6 C34 0.0(15) . . . . ?
C35 C31 C32 C33 0.1(14) . . . . ?
C35 C31 N5 C30 179.0(8) . . . . ?
C35 C34 N6 C33 -2.5(14) . . . . ?
N1 C4 C5 C6 -1.8(17) . . . . ?
N2 C1 C2 C3 -155.4(8) . . . . ?
N2 C1 C2 C6 26.4(11) . . . . ?
N2 C7 C8 C9 -143.3(8) . . . . ?
N2 C7 C13 C12 -177.3(7) . . . . ?
N2 C7 C13 C14 -54.5(8) . . . . ?
N3 C15 C16 C17 -89.7(15) . . . . ?
N3 C15 C21 C20 57.3(8) . . . . ?
N3 C15 C21 C22 -67.5(8) . . . . ?
N4 C23 C24 C25 -159.8(10) . . . . ?
N4 C23 C29 C28 155.9(7) . . . . ?
N4 C23 C29 C30 -75.4(8) . . . . ?
N5 C31 C32 C33 176.4(9) . . . . ?
N5 C31 C35 C34 -178.8(8) . . . . ?
N6 C34 C35 C31 3.8(15) . . . . ?
O1 C1 C2 C3 26.4(11) . . . . ?
O1 C1 C2 C6 -151.8(8) . . . . ?
O1 C1 N2 C7 3.1(11) . . . . ?
O2 C14 N3 C15 2.3(12) . . . . ?
O3 C22 N4 C23 5.8(13) . . . . ?
O4 C30 N5 C31 8.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A
_database_code_depnum_ccdc_archive 'CCDC 2514359'
loop_
_audit_author_name
_audit_author_address
'Ingyu Han'
;yonsei university
South Korea
;
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35.50 H50.50 Ag B F4 N6.50 O5'
_chemical_formula_weight         843.00

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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.9157 1.0899 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0014 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0174 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.461(3)
_cell_length_b                   9.6300(19)
_cell_length_c                   15.925(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.83(3)
_cell_angle_gamma                90
_cell_volume                     1941.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26465
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      27.8

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             874
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 11C Micro-MX'
_diffrn_measurement_device_type  'Pilatus3 6M from Dectris'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26398
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         27.799
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             9084
_reflns_number_gt                4768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_max     0.927
_reflns_Friedel_fraction_full    0.947

_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       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.1581P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1423 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.10(4)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9084
_refine_ls_number_parameters     516
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2601
_refine_ls_wR_factor_gt          0.2310
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_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
N2 N 0.6625(7) 0.4811(13) 0.1100(6) 0.087(3) Uani 1 1 d . . . . .
H2 H 0.707660 0.481409 0.080936 0.105 Uiso 1 1 calc R U . . .
C2 C 0.5602(13) 0.832(2) 0.0485(13) 0.131(6) Uani 1 1 d . . . . .
H2A H 0.577800 0.912113 0.022031 0.157 Uiso 1 1 calc R U . . .
F3 F 0.2591(11) 0.988(2) 0.0551(12) 0.211(7) Uani 1 1 d . . . . .
O3 O 0.5186(5) 0.5542(7) 0.4485(5) 0.0752(17) Uani 1 1 d . . . . .
N3 N 0.8319(6) 0.3963(7) 0.3179(5) 0.0576(16) Uani 1 1 d . . . . .
H3 H 0.815520 0.335041 0.352074 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6187(9) 0.706(2) 0.0565(9) 0.107(4) Uani 1 1 d . . . . .
H3A H 0.673673 0.702154 0.031702 0.129 Uiso 1 1 calc R U . . .
F4 F 0.1620(12) 0.800(3) 0.0293(8) 0.194(7) Uani 1 1 d . . . . .
O4 O 0.7629(4) 0.2271(6) 0.4416(4) 0.0651(14) Uani 1 1 d . . . . .
N4 N 0.6205(5) 0.5053(6) 0.3687(5) 0.0560(15) Uani 1 1 d . . . . .
H4 H 0.629107 0.454118 0.325879 0.067 Uiso 1 1 calc R U . . .
C4 C 0.5989(7) 0.5960(14) 0.0975(7) 0.079(3) Uani 1 1 d . . . . .
N5 N 0.6025(5) 0.2013(7) 0.4571(5) 0.0634(18) Uani 1 1 d . . . . .
H5 H 0.569343 0.182597 0.494781 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5119(8) 0.6040(15) 0.1271(7) 0.086(3) Uani 1 1 d . . . . .
H5A H 0.492613 0.524351 0.153317 0.103 Uiso 1 1 calc R U . . .
N6 N 0.7561(7) 0.2174(13) 0.7374(6) 0.088(3) Uani 1 1 d . . . . .
C6 C 0.6655(8) 0.3671(13) 0.1606(6) 0.073(3) Uani 1 1 d . . . . .
C7 C 0.7585(8) 0.2723(10) 0.1739(7) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.771170 0.265513 0.115709 0.090 Uiso 1 1 calc R U . . .
C8 C 0.7388(12) 0.1265(14) 0.2011(11) 0.101(4) Uani 1 1 d . . . . .
H8A H 0.662147 0.106768 0.177092 0.121 Uiso 1 1 calc R U . . .
H8B H 0.761493 0.121437 0.267030 0.121 Uiso 1 1 calc R U . . .
C9 C 0.7990(15) 0.0131(19) 0.1668(16) 0.145(8) Uani 1 1 d . . . . .
H9A H 0.775358 -0.079425 0.179589 0.174 Uiso 1 1 calc R U . . .
H9B H 0.778381 0.021946 0.101165 0.174 Uiso 1 1 calc R U . . .
C10 C 0.9205(16) 0.0191(17) 0.2074(13) 0.128(6) Uani 1 1 d . . . . .
H10A H 0.941313 -0.011933 0.270269 0.153 Uiso 1 1 calc R U . . .
H10B H 0.949658 -0.048832 0.175305 0.153 Uiso 1 1 calc R U . . .
C11 C 0.9690(10) 0.1484(14) 0.2060(10) 0.098(4) Uani 1 1 d . . . . .
H11A H 0.939928 0.187572 0.145046 0.118 Uiso 1 1 calc R U . . .
H11B H 1.045544 0.133329 0.219398 0.118 Uiso 1 1 calc R U . . .
C12 C 0.9536(9) 0.2568(13) 0.2736(8) 0.087(3) Uani 1 1 d . . . . .
H12A H 0.953361 0.206263 0.327708 0.105 Uiso 1 1 calc R U . . .
H12B H 1.015629 0.319389 0.291714 0.105 Uiso 1 1 calc R U . . .
C13 C 0.8555(7) 0.3449(10) 0.2414(6) 0.0623(19) Uani 1 1 d . . . . .
H13 H 0.872388 0.427241 0.210479 0.075 Uiso 1 1 calc R U . . .
C14 C 0.8333(7) 0.5284(9) 0.3401(7) 0.062(2) Uani 1 1 d . . . . .
C15 C 0.8091(7) 0.5582(8) 0.4236(6) 0.0557(18) Uani 1 1 d . . . . .
H15 H 0.810731 0.465772 0.452700 0.067 Uiso 1 1 calc R U . . .
Ag1 Ag 0.33298(7) 0.72560(13) 0.17507(6) 0.1076(5) Uani 1 1 d . . . . .
F1 F 0.1220(17) 0.990(2) -0.0596(8) 0.250(11) Uani 1 1 d . . . . .
O1 O 0.5987(6) 0.3466(9) 0.1960(5) 0.086(2) Uani 1 1 d . . . . .
N1 N 0.4561(6) 0.7191(18) 0.1197(5) 0.096(3) Uani 1 1 d . . . . .
C1 C 0.4798(10) 0.8323(18) 0.0794(10) 0.106(4) Uani 1 1 d . . . . .
H1 H 0.438095 0.913784 0.073060 0.127 Uiso 1 1 calc R U . . .
C16 C 0.8954(9) 0.6457(9) 0.4926(8) 0.071(2) Uani 1 1 d . . . . .
H16A H 0.880153 0.645667 0.549223 0.086 Uiso 1 1 calc R U . . .
H16B H 0.963953 0.598063 0.504347 0.086 Uiso 1 1 calc R U . . .
C17 C 0.9083(9) 0.7942(11) 0.4688(10) 0.088(3) Uani 1 1 d . . . . .
H17A H 0.975264 0.831325 0.510926 0.105 Uiso 1 1 calc R U . A 2
H17B H 0.912865 0.797552 0.408035 0.105 Uiso 1 1 calc R U . A 2
C20 C 0.6669(8) 0.7418(12) 0.3468(9) 0.086(3) Uani 1 1 d . . . . .
H20A H 0.589159 0.751862 0.321828 0.104 Uiso 1 1 calc R U . B 2
H20B H 0.695289 0.735248 0.297178 0.104 Uiso 1 1 calc R U . B 2
C21 C 0.6983(7) 0.6154(8) 0.4080(7) 0.0595(19) Uani 1 1 d . . . . .
H21 H 0.693061 0.641042 0.467185 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5379(6) 0.4785(8) 0.3941(5) 0.0499(16) Uani 1 1 d . . . . .
C23 C 0.4691(7) 0.3512(8) 0.3496(6) 0.0548(18) Uani 1 1 d . . . . .
H23 H 0.440698 0.369234 0.283915 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3752(7) 0.3359(10) 0.3811(7) 0.067(2) Uani 1 1 d . . . . .
H24A H 0.394980 0.274952 0.434352 0.080 Uiso 1 1 calc R U . . .
H24B H 0.356599 0.428084 0.398988 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2800(9) 0.2756(19) 0.3102(11) 0.110(5) Uani 1 1 d . U . . .
H25A H 0.218904 0.285920 0.330881 0.132 Uiso 1 1 calc R U . . .
H25B H 0.265524 0.333680 0.256009 0.132 Uiso 1 1 calc R U . . .
C26 C 0.2833(13) 0.134(2) 0.2842(17) 0.153(9) Uani 1 1 d . U . . .
H26A H 0.216463 0.112095 0.235746 0.184 Uiso 1 1 calc R U . . .
H26B H 0.288104 0.073670 0.335635 0.184 Uiso 1 1 calc R U . . .
C27 C 0.3765(11) 0.1018(15) 0.2520(11) 0.107(4) Uani 1 1 d . . . . .
H27A H 0.362646 0.014837 0.216725 0.129 Uiso 1 1 calc R U . . .
H27B H 0.385794 0.177990 0.213554 0.129 Uiso 1 1 calc R U . . .
C28 C 0.4741(10) 0.0865(11) 0.3323(11) 0.096(4) Uani 1 1 d . . . . .
H28A H 0.519778 0.015429 0.318896 0.116 Uiso 1 1 calc R U . . .
H28B H 0.453152 0.050594 0.382112 0.116 Uiso 1 1 calc R U . . .
C29 C 0.5402(6) 0.2188(9) 0.3644(6) 0.065(2) Uani 1 1 d . . . . .
H29 H 0.589156 0.229614 0.329575 0.078 Uiso 1 1 calc R U . . .
C30 C 0.7067(6) 0.2115(8) 0.4891(6) 0.063(2) Uani 1 1 d . . . . .
C31 C 0.7598(7) 0.2006(8) 0.5874(7) 0.066(2) Uani 1 1 d . . . . .
C32 C 0.8693(8) 0.1816(11) 0.6229(8) 0.076(3) Uani 1 1 d . . . . .
H32 H 0.908795 0.169722 0.584062 0.092 Uiso 1 1 calc R U . . .
C33 C 0.9202(10) 0.1798(13) 0.7141(9) 0.094(4) Uani 1 1 d . . . . .
H33 H 0.994409 0.166411 0.738571 0.113 Uiso 1 1 calc R U . . .
C34 C 0.7078(7) 0.2244(11) 0.6484(7) 0.072(2) Uani 1 1 d . . . . .
H34 H 0.634763 0.246563 0.626037 0.087 Uiso 1 1 calc R U . . .
C35 C 0.8613(9) 0.1979(16) 0.7688(9) 0.098(4) Uani 1 1 d . . . . .
H35 H 0.896376 0.196489 0.831571 0.117 Uiso 1 1 calc R U . . .
B1 B 0.164(2) 0.956(5) 0.0286(19) 0.168(13) Uani 1 1 d . . . . .
F2 F 0.1089(7) 0.9842(17) 0.0778(6) 0.160(5) Uani 1 1 d . . . . .
O2 O 0.8511(7) 0.6226(7) 0.2933(5) 0.087(2) Uani 1 1 d . . . . .
O5 O 0.174(2) 0.519(5) 0.066(2) 0.172(13) Uani 0.5 1 d . . P C 1
O6 O 0.2898(15) 0.396(3) 0.0788(16) 0.120(7) Uani 0.5 1 d . . P C 1
N7 N 0.2049(19) 0.413(2) 0.0684(14) 0.091(7) Uani 0.5 1 d . . P C 1
C36 C 0.121(2) 0.336(6) 0.036(2) 0.147(17) Uani 0.5 1 d . . P C 1
H36A H 0.080940 0.366090 -0.025255 0.220 Uiso 0.5 1 calc R U P C 1
H36B H 0.076193 0.344780 0.072974 0.220 Uiso 0.5 1 calc R U P C 1
H36C H 0.141672 0.238460 0.034705 0.220 Uiso 0.5 1 calc R U P C 1
C18 C 0.8236(16) 0.8789(19) 0.471(2) 0.087(7) Uani 0.6 1 d . . P D 2
H18A H 0.819940 0.866696 0.532089 0.105 Uiso 0.6 1 calc R U P D 2
H18B H 0.847092 0.975694 0.468726 0.105 Uiso 0.6 1 calc R U P D 2
C19 C 0.722(2) 0.8739(19) 0.4150(18) 0.087(6) Uani 0.6 1 d . . P D 2
H19C H 0.712016 0.956957 0.376336 0.105 Uiso 0.6 1 calc R U P D 2
H19D H 0.677342 0.888514 0.452535 0.105 Uiso 0.6 1 calc R U P D 2
C18B C 0.829(2) 0.880(3) 0.409(3) 0.092(10) Uani 0.4 1 d . . P D 3
H18C H 0.830101 0.963415 0.445386 0.110 Uiso 0.4 1 calc R U P D 3
H18D H 0.863253 0.910074 0.365579 0.110 Uiso 0.4 1 calc R U P D 3
C19B C 0.7328(18) 0.873(2) 0.360(2) 0.071(8) Uani 0.4 1 d . . P D 3
H19A H 0.729075 0.903933 0.299704 0.086 Uiso 0.4 1 calc R U P D 3
H19B H 0.695296 0.944286 0.382751 0.086 Uiso 0.4 1 calc R U P D 3


_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
N2 C6 1.355(16) . ?
N2 C4 1.371(16) . ?
C2 C1 1.332(18) . ?
C2 C3 1.42(2) . ?
F3 B1 1.25(3) . ?
O3 C22 1.225(10) . ?
N3 C14 1.319(11) . ?
N3 C13 1.446(11) . ?
C3 C4 1.32(2) . ?
F4 B1 1.51(4) . ?
O4 C30 1.246(8) . ?
N4 C22 1.332(9) . ?
N4 C21 1.472(11) . ?
C4 C5 1.407(13) . ?
N5 C30 1.323(11) . ?
N5 C29 1.439(12) . ?
C5 N1 1.322(19) . ?
N6 C34 1.345(13) . ?
N6 C35 1.346(15) . ?
N6 Ag1 2.126(7) 2_646 ?
C6 O1 1.229(11) . ?
C6 C7 1.504(16) . ?
C7 C8 1.519(18) . ?
C7 C13 1.548(14) . ?
C8 C9 1.564(19) . ?
C9 C10 1.54(3) . ?
C10 C11 1.41(2) . ?
C11 C12 1.563(16) . ?
C12 C13 1.506(14) . ?
C14 O2 1.248(11) . ?
C14 C15 1.500(13) . ?
C15 C21 1.529(12) . ?
C15 C16 1.549(14) . ?
Ag1 N1 2.126(7) . ?
F1 B1 1.36(3) . ?
N1 C1 1.36(2) . ?
C16 C17 1.504(14) . ?
C17 C18 1.41(2) . ?
C17 C18B 1.43(3) . ?
C20 C19B 1.52(2) . ?
C20 C21 1.526(14) . ?
C20 C19 1.67(3) . ?
C22 C23 1.555(11) . ?
C23 C24 1.518(11) . ?
C23 C29 1.563(12) . ?
C24 C25 1.507(17) . ?
C25 C26 1.43(2) . ?
C26 C27 1.54(2) . ?
C27 C28 1.50(2) . ?
C28 C29 1.539(15) . ?
C30 C31 1.487(13) . ?
C31 C34 1.397(11) . ?
C31 C32 1.400(14) . ?
C32 C33 1.379(18) . ?
C33 C35 1.373(16) . ?
B1 F2 1.27(2) . ?
O5 N7 1.10(4) . ?
O5 C36 1.90(6) . ?
O6 N7 1.11(3) . ?
N7 C36 1.31(5) . ?
C18 C19 1.36(4) . ?
C18B C19B 1.26(4) . ?

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
C6 N2 C4 129.2(8) . . ?
C1 C2 C3 117.8(16) . . ?
C14 N3 C13 124.7(8) . . ?
C4 C3 C2 121.9(11) . . ?
C22 N4 C21 123.8(7) . . ?
C3 C4 N2 120.1(9) . . ?
C3 C4 C5 116.9(11) . . ?
N2 C4 C5 123.1(11) . . ?
C30 N5 C29 124.0(7) . . ?
N1 C5 C4 121.9(12) . . ?
C34 N6 C35 118.0(8) . . ?
C34 N6 Ag1 120.7(6) . 2_646 ?
C35 N6 Ag1 121.2(8) . 2_646 ?
O1 C6 N2 121.6(10) . . ?
O1 C6 C7 122.8(10) . . ?
N2 C6 C7 115.5(8) . . ?
C6 C7 C8 112.6(9) . . ?
C6 C7 C13 106.8(7) . . ?
C8 C7 C13 114.0(10) . . ?
C7 C8 C9 112.6(12) . . ?
C10 C9 C8 115.3(12) . . ?
C11 C10 C9 117.2(16) . . ?
C10 C11 C12 114.1(12) . . ?
C13 C12 C11 116.6(10) . . ?
N3 C13 C12 108.9(8) . . ?
N3 C13 C7 111.4(7) . . ?
C12 C13 C7 114.7(8) . . ?
O2 C14 N3 121.9(9) . . ?
O2 C14 C15 122.3(8) . . ?
N3 C14 C15 115.8(7) . . ?
C14 C15 C21 114.7(8) . . ?
C14 C15 C16 113.4(8) . . ?
C21 C15 C16 112.0(7) . . ?
N6 Ag1 N1 164.4(3) 2_656 . ?
C5 N1 C1 120.0(8) . . ?
C5 N1 Ag1 119.1(10) . . ?
C1 N1 Ag1 120.9(10) . . ?
C2 C1 N1 121.4(14) . . ?
C17 C16 C15 117.5(10) . . ?
C18 C17 C16 112.1(12) . . ?
C18B C17 C16 126.5(16) . . ?
C19B C20 C21 123.7(12) . . ?
C21 C20 C19 103.1(11) . . ?
N4 C21 C20 107.5(8) . . ?
N4 C21 C15 108.9(6) . . ?
C20 C21 C15 115.8(7) . . ?
O3 C22 N4 120.0(7) . . ?
O3 C22 C23 123.7(7) . . ?
N4 C22 C23 116.3(6) . . ?
C24 C23 C22 111.1(7) . . ?
C24 C23 C29 114.1(7) . . ?
C22 C23 C29 109.6(7) . . ?
C25 C24 C23 112.4(9) . . ?
C26 C25 C24 118.8(15) . . ?
C25 C26 C27 113.5(13) . . ?
C28 C27 C26 108.2(14) . . ?
C27 C28 C29 116.3(11) . . ?
N5 C29 C28 108.3(9) . . ?
N5 C29 C23 111.4(7) . . ?
C28 C29 C23 111.7(7) . . ?
O4 C30 N5 123.8(8) . . ?
O4 C30 C31 118.2(7) . . ?
N5 C30 C31 117.9(7) . . ?
C34 C31 C32 116.5(10) . . ?
C34 C31 C30 123.1(8) . . ?
C32 C31 C30 120.0(7) . . ?
C33 C32 C31 120.4(9) . . ?
C35 C33 C32 118.6(11) . . ?
N6 C34 C31 123.3(9) . . ?
N6 C35 C33 122.9(12) . . ?
F3 B1 F2 119(3) . . ?
F3 B1 F1 108(2) . . ?
F2 B1 F1 117(2) . . ?
F3 B1 F4 105(2) . . ?
F2 B1 F4 101(3) . . ?
F1 B1 F4 104(3) . . ?
N7 O5 C36 42(2) . . ?
O5 N7 O6 120(3) . . ?
O5 N7 C36 104(3) . . ?
O6 N7 C36 133(3) . . ?
N7 C36 O5 34.1(19) . . ?
C19 C18 C17 126.9(18) . . ?
C18 C19 C20 125.5(16) . . ?
C19B C18B C17 139(3) . . ?
C18B C19B C20 123.9(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 F3 0.88 2.36 3.148(17) 149.7 2_645 yes
N2 H2 F1 0.88 2.43 3.26(2) 157.9 2_645 yes
N3 H3 O4 0.88 2.07 2.940(9) 167.7 . yes
N4 H4 O1 0.88 2.22 3.071(10) 161.9 . yes
N5 H5 O3 0.88 2.11 2.930(8) 153.9 2_646 yes

_refine_diff_density_max         0.673
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.112

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

data_HIG-II-56_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2514357'
loop_
_audit_author_name
_audit_author_address
'Ha-Jin Lee'
;Seoul Womens Univeristy
South Korea
;
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_HIG-II-56_1_sq      
;
PROBLEM: Short Inter D...A Contact  O11      ..O17      .       2.81 Ang.
RESPONSE: This is due to the poor diffraction of the crystal.
;
# Added during the CSD deposition process: Tuesday 09 December 2025 04:16 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H96 Ag2 N12 O9 [+ solvent]'
_chemical_formula_sum            'C70 H96 Ag2 N12 O9'
_chemical_formula_weight         1465.32

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.114(9)
_cell_length_b                   18.316(16)
_cell_length_c                   23.20(2)
_cell_angle_alpha                68.48(3)
_cell_angle_beta                 89.72(3)
_cell_angle_gamma                82.79(3)
_cell_volume                     4353(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    7305
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.153
_exptl_absorpt_coefficient_mu    0.501
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5592
_exptl_absorpt_correction_T_max  0.6452
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115234
_diffrn_reflns_av_unetI/netI     0.1244
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.069
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             42367
_reflns_number_gt                26715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.13(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         42367
_refine_ls_number_parameters     1686
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.007
_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 0.64685(5) 1.05382(4) 0.13190(3) 0.05114(18) Uani 1 1 d . . . . .
Ag2 Ag 0.62214(7) 0.56652(5) 0.81693(4) 0.0721(2) Uani 1 1 d . . . . .
Ag3 Ag 0.36669(6) 0.19568(5) 0.88265(4) 0.0635(2) Uani 1 1 d . . . . .
Ag4 Ag 0.39596(7) 0.69894(5) 0.28178(4) 0.0704(2) Uani 1 1 d . . . . .
N1 N 0.8048(7) 0.5746(4) -0.1510(4) 0.0558(19) Uani 1 1 d . . . . .
N2 N 0.9531(6) 0.7944(4) -0.2289(3) 0.0409(14) Uani 1 1 d . . . . .
H2N H 0.9033 0.7829 -0.2522 0.049 Uiso 1 1 calc R U . . .
N3 N 0.8682(6) 0.8547(4) -0.1116(3) 0.0456(16) Uani 1 1 d . . . . .
H3N H 0.9226 0.8855 -0.1128 0.055 Uiso 1 1 calc R U . . .
N4 N 1.1357(6) 0.8259(5) -0.0620(3) 0.0491(17) Uani 1 1 d . . . . .
H4N H 1.1269 0.8094 -0.0922 0.059 Uiso 1 1 calc R U . . .
N5 N 1.0743(5) 1.0150(4) -0.0394(3) 0.0396(14) Uani 1 1 d . . . . .
H5N H 1.1437 1.0242 -0.0282 0.048 Uiso 1 1 calc R U . . .
N6 N 0.7940(6) 1.0420(4) 0.0728(3) 0.0426(15) Uani 1 1 d . . . . .
N7 N 0.5033(6) 1.0543(4) 0.1938(3) 0.0474(17) Uani 1 1 d . . . . .
N8 N 0.2247(5) 1.0233(4) 0.3198(3) 0.0370(13) Uani 1 1 d . . . . .
H8N H 0.1524 1.0321 0.3024 0.044 Uiso 1 1 calc R U . . .
N9 N 0.2132(6) 0.8392(4) 0.4617(3) 0.0411(15) Uani 1 1 d . . . . .
H9N H 0.2148 0.8221 0.5020 0.049 Uiso 1 1 calc R U . . .
N10 N 0.4792(7) 0.8637(4) 0.5006(3) 0.0487(17) Uani 1 1 d . . . . .
H10N H 0.4184 0.8976 0.4794 0.058 Uiso 1 1 calc R U . . .
N11 N 0.3764(6) 0.8480(4) 0.6444(3) 0.0487(17) Uani 1 1 d . . . . .
H11N H 0.4330 0.8318 0.6737 0.058 Uiso 1 1 calc R U . . .
N12 N 0.4459(8) 0.6097(5) 0.7700(4) 0.061(2) Uani 1 1 d . . . . .
N13 N 0.5743(7) 0.6547(5) 1.2614(4) 0.0556(19) Uani 1 1 d . . . . .
N14 N 0.6378(6) 0.4182(4) 1.2660(3) 0.0496(17) Uani 1 1 d . . . . .
H14N H 0.5821 0.4331 1.2874 0.060 Uiso 1 1 calc R U . . .
N15 N 0.5239(7) 0.4062(4) 1.1301(3) 0.0512(18) Uani 1 1 d . . . . .
H15N H 0.5815 0.3702 1.1285 0.061 Uiso 1 1 calc R U . . .
N16 N 0.7964(6) 0.4290(4) 1.0805(3) 0.0460(16) Uani 1 1 d . . . . .
H16N H 0.7908 0.4449 1.1115 0.055 Uiso 1 1 calc R U . . .
N17 N 0.7847(5) 0.2476(4) 1.0453(3) 0.0449(16) Uani 1 1 d . . . . .
H17N H 0.8566 0.2420 1.0313 0.054 Uiso 1 1 calc R U . . .
N18 N 0.5102(7) 0.2090(5) 0.9399(4) 0.0538(18) Uani 1 1 d . . . . .
N19 N 0.2247(6) 0.1971(5) 0.8175(3) 0.055(2) Uani 1 1 d . . . . .
N20 N -0.0529(6) 0.2372(4) 0.6846(3) 0.0412(15) Uani 1 1 d . . . . .
H20N H -0.1239 0.2292 0.6998 0.049 Uiso 1 1 calc R U . . .
N21 N -0.1138(6) 0.4353(4) 0.5533(4) 0.0489(17) Uani 1 1 d . . . . .
H21N H -0.1101 0.4563 0.5131 0.059 Uiso 1 1 calc R U . . .
N22 N 0.1535(6) 0.4047(4) 0.5183(3) 0.0495(17) Uani 1 1 d . . . . .
H22N H 0.1002 0.3735 0.5360 0.059 Uiso 1 1 calc R U . . .
N23 N 0.0670(6) 0.4743(4) 0.3654(3) 0.0446(16) Uani 1 1 d . . . . .
H23N H 0.1181 0.4880 0.3359 0.054 Uiso 1 1 calc R U . . .
N24 N 0.2159(7) 0.6925(4) 0.3194(4) 0.0527(18) Uani 1 1 d . . . . .
O1 O 1.0978(5) 0.7444(4) -0.1506(3) 0.0564(16) Uani 1 1 d . . . . .
O2 O 0.7281(5) 0.8252(4) -0.1676(3) 0.0516(14) Uani 1 1 d . . . . .
O3 O 1.0560(5) 0.8333(4) 0.0260(3) 0.0511(14) Uani 1 1 d . . . . .
O4 O 0.9818(5) 0.9912(4) -0.1157(3) 0.0461(13) Uani 1 1 d . . . . .
O5 O 0.3248(5) 1.0000(3) 0.4122(2) 0.0429(12) Uani 1 1 d . . . . .
O6 O 0.3139(6) 0.8430(4) 0.3757(3) 0.0547(15) Uani 1 1 d . . . . .
O7 O 0.6189(8) 0.8301(5) 0.5799(4) 0.091(3) Uani 1 1 d . . . . .
O8 O 0.2259(5) 0.8126(4) 0.5981(3) 0.0568(16) Uani 1 1 d . . . . .
O9 O 0.7892(5) 0.4581(4) 1.2002(3) 0.0516(14) Uani 1 1 d . . . . .
O10 O 0.3921(7) 0.4432(4) 1.1892(3) 0.076(2) Uani 1 1 d . . . . .
O11 O 0.7044(6) 0.4280(5) 0.9934(3) 0.0643(18) Uani 1 1 d . . . . .
O12 O 0.6846(5) 0.2672(4) 1.1253(3) 0.0493(14) Uani 1 1 d . . . . .
O13 O 0.0473(5) 0.2658(4) 0.5938(3) 0.0495(14) Uani 1 1 d . . . . .
O14 O -0.0269(6) 0.4194(4) 0.6462(3) 0.0576(16) Uani 1 1 d . . . . .
O15 O 0.2915(5) 0.4340(4) 0.4452(3) 0.0514(14) Uani 1 1 d . . . . .
O16 O -0.0772(5) 0.5205(4) 0.4175(3) 0.0554(15) Uani 1 1 d . . . . .
O17 O 0.5918(10) 0.4275(5) 0.8854(4) 0.106(3) Uani 1 1 d . . . . .
O18 O 0.4137(8) 0.8436(4) 0.2610(4) 0.076(2) Uani 1 1 d . . . . .
C1 C 1.0102(7) 0.7360(5) -0.1816(4) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.9647(6) 0.6552(5) -0.1587(3) 0.0392(17) Uani 1 1 d . . . . .
C3 C 0.8469(8) 0.6468(6) -0.1720(4) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.7942 0.6920 -0.1962 0.060 Uiso 1 1 calc R U . . .
C4 C 0.8810(10) 0.5098(6) -0.1158(5) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.8541 0.4598 -0.1018 0.078 Uiso 1 1 calc R U . . .
C5 C 0.9947(10) 0.5164(6) -0.1008(5) 0.066(3) Uani 1 1 d . . . . .
H5 H 1.0451 0.4710 -0.0750 0.079 Uiso 1 1 calc R U . . .
C6 C 1.0386(8) 0.5877(6) -0.1224(5) 0.059(2) Uani 1 1 d . . . . .
H6 H 1.1193 0.5906 -0.1124 0.070 Uiso 1 1 calc R U . . .
C7 C 0.9685(7) 0.8772(5) -0.2446(4) 0.0432(18) Uani 1 1 d . . . . .
H7 H 1.0428 0.8775 -0.2213 0.052 Uiso 1 1 calc R U . . .
C8 C 0.9931(8) 0.9154(6) -0.3133(4) 0.058(2) Uani 1 1 d . . . . .
H8A H 0.9294 0.9056 -0.3375 0.070 Uiso 1 1 calc R U . . .
H8B H 1.0704 0.8892 -0.3211 0.070 Uiso 1 1 calc R U . . .
C9 C 0.9988(9) 1.0056(6) -0.3375(5) 0.068(3) Uani 1 1 d . . . . .
H9C H 1.0295 1.0192 -0.3037 0.082 Uiso 1 1 calc R U . . .
H9D H 1.0567 1.0188 -0.3706 0.082 Uiso 1 1 calc R U . . .
C10 C 0.8794(9) 1.0549(5) -0.3618(4) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.8443 1.0370 -0.3922 0.071 Uiso 1 1 calc R U . . .
H10B H 0.8931 1.1100 -0.3836 0.071 Uiso 1 1 calc R U . . .
C11 C 0.7883(10) 1.0520(6) -0.3123(5) 0.065(3) Uani 1 1 d . . . . .
H11C H 0.8184 1.0775 -0.2858 0.078 Uiso 1 1 calc R U . . .
H11D H 0.7118 1.0835 -0.3328 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7618(7) 0.9706(6) -0.2715(4) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.7489 0.9407 -0.2979 0.065 Uiso 1 1 calc R U . . .
H12B H 0.6859 0.9763 -0.2509 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8617(7) 0.9219(5) -0.2214(3) 0.0388(17) Uani 1 1 d . . . . .
H13 H 0.8971 0.9598 -0.2073 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8101(6) 0.8637(5) -0.1651(3) 0.0358(16) Uani 1 1 d . . . . .
C15 C 0.8440(7) 0.7957(5) -0.0514(4) 0.0434(18) Uani 1 1 d . . . . .
H15 H 0.8017 0.7569 -0.0611 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7574(8) 0.8292(5) -0.0144(4) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.7099 0.8780 -0.0426 0.061 Uiso 1 1 calc R U . . .
H16B H 0.8041 0.8430 0.0149 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6689(10) 0.7707(6) 0.0221(5) 0.064(3) Uani 1 1 d . . . . .
H17A H 0.6066 0.7993 0.0389 0.077 Uiso 1 1 calc R U . . .
H17B H 0.6279 0.7535 -0.0071 0.077 Uiso 1 1 calc R U . . .
C18 C 0.7283(12) 0.6969(7) 0.0756(5) 0.077(3) Uani 1 1 d . . . . .
H18A H 0.7526 0.7138 0.1089 0.092 Uiso 1 1 calc R U . . .
H18B H 0.6663 0.6619 0.0918 0.092 Uiso 1 1 calc R U . . .
C19 C 0.8370(10) 0.6488(6) 0.0621(5) 0.068(3) Uani 1 1 d . . . . .
H19A H 0.8158 0.6360 0.0263 0.081 Uiso 1 1 calc R U . . .
H19B H 0.8541 0.5987 0.0977 0.081 Uiso 1 1 calc R U . . .
C20 C 0.9563(10) 0.6887(6) 0.0485(5) 0.063(3) Uani 1 1 d . . . . .
H20A H 0.9634 0.7160 0.0774 0.076 Uiso 1 1 calc R U . . .
H20B H 1.0253 0.6466 0.0579 0.076 Uiso 1 1 calc R U . . .
C21 C 0.9688(8) 0.7485(5) -0.0178(4) 0.0450(18) Uani 1 1 d . . . . .
H21 H 1.0061 0.7186 -0.0428 0.054 Uiso 1 1 calc R U . . .
C22 C 1.0564(7) 0.8056(5) -0.0145(4) 0.0430(18) Uani 1 1 d . . . . .
C23 C 1.2324(6) 0.8728(5) -0.0648(4) 0.0412(17) Uani 1 1 d . . . . .
H23 H 1.2516 0.8685 -0.0219 0.049 Uiso 1 1 calc R U . . .
C24 C 1.3464(8) 0.8341(6) -0.0872(5) 0.061(2) Uani 1 1 d . . . . .
H24A H 1.3808 0.7869 -0.0521 0.073 Uiso 1 1 calc R U . . .
H24B H 1.3189 0.8159 -0.1191 0.073 Uiso 1 1 calc R U . . .
C25 C 1.4494(9) 0.8833(8) -0.1135(5) 0.077(3) Uani 1 1 d . . . . .
H25A H 1.4569 0.9186 -0.0909 0.092 Uiso 1 1 calc R U . . .
H25B H 1.5260 0.8478 -0.1069 0.092 Uiso 1 1 calc R U . . .
C26 C 1.4283(11) 0.9326(8) -0.1825(6) 0.080(3) Uani 1 1 d . . . . .
H26A H 1.4102 0.8972 -0.2035 0.097 Uiso 1 1 calc R U . . .
H26B H 1.5047 0.9523 -0.1983 0.097 Uiso 1 1 calc R U . . .
C27 C 1.3278(9) 1.0034(7) -0.2019(5) 0.067(3) Uani 1 1 d . . . . .
H27A H 1.3210 1.0272 -0.2473 0.080 Uiso 1 1 calc R U . . .
H27B H 1.3514 1.0433 -0.1868 0.080 Uiso 1 1 calc R U . . .
C28 C 1.2015(7) 0.9827(5) -0.1773(4) 0.0453(18) Uani 1 1 d . . . . .
H28A H 1.1827 0.9369 -0.1862 0.054 Uiso 1 1 calc R U . . .
H28B H 1.1393 1.0275 -0.1987 0.054 Uiso 1 1 calc R U . . .
C29 C 1.1995(7) 0.9630(5) -0.1051(3) 0.0398(17) Uani 1 1 d . . . . .
H29 H 1.2595 0.9921 -0.0942 0.048 Uiso 1 1 calc R U . . .
C30 C 1.0755(7) 0.9915(5) -0.0880(4) 0.0416(18) Uani 1 1 d . . . . .
C31 C 0.9757(7) 1.0266(5) -0.0043(4) 0.0406(17) Uani 1 1 d . . . . .
C32 C 0.9983(7) 1.0449(5) 0.0466(4) 0.0442(19) Uani 1 1 d . . . . .
H32 H 1.0768 1.0530 0.0556 0.053 Uiso 1 1 calc R U . . .
C33 C 0.9053(8) 1.0514(6) 0.0841(4) 0.050(2) Uani 1 1 d . . . . .
H33 H 0.9219 1.0630 0.1192 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7715(7) 1.0280(5) 0.0228(4) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.6908 1.0240 0.0138 0.059 Uiso 1 1 calc R U . . .
C35 C 0.8590(7) 1.0187(5) -0.0179(4) 0.0447(19) Uani 1 1 d . . . . .
H35 H 0.8393 1.0076 -0.0529 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5286(7) 1.0261(5) 0.2557(4) 0.0456(19) Uani 1 1 d . . . . .
H36 H 0.6106 1.0118 0.2696 0.055 Uiso 1 1 calc R U . . .
C37 C 0.4425(7) 1.0170(5) 0.2996(4) 0.0425(18) Uani 1 1 d . . . . .
H37 H 0.4655 1.0008 0.3419 0.051 Uiso 1 1 calc R U . . .
C38 C 0.3210(6) 1.0322(4) 0.2805(3) 0.0337(15) Uani 1 1 d . . . . .
C39 C 0.2925(7) 1.0589(6) 0.2162(4) 0.049(2) Uani 1 1 d . . . . .
H39 H 0.2110 1.0709 0.2014 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3854(7) 1.0674(6) 0.1752(4) 0.051(2) Uani 1 1 d . . . . .
H40 H 0.3653 1.0829 0.1327 0.061 Uiso 1 1 calc R U . . .
C41 C 0.2310(6) 1.0018(5) 0.3840(3) 0.0369(16) Uani 1 1 d . . . . .
C42 C 0.1141(6) 0.9798(5) 0.4162(3) 0.0389(17) Uani 1 1 d . . . . .
H42 H 0.0465 1.0115 0.3864 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1007(8) 1.0026(6) 0.4726(4) 0.054(2) Uani 1 1 d . . . . .
H43A H 0.1552 1.0418 0.4698 0.064 Uiso 1 1 calc R U . . .
H43B H 0.1260 0.9557 0.5099 0.064 Uiso 1 1 calc R U . . .
C44 C -0.0284(8) 1.0368(7) 0.4794(5) 0.081(4) Uani 1 1 d D . . . .
H44A H -0.0572 1.0795 0.4402 0.097 Uiso 1 1 calc R U . . .
H44B H -0.0276 1.0598 0.5114 0.097 Uiso 1 1 calc R U . . .
C45 C -0.1181(10) 0.9753(7) 0.4968(6) 0.092(4) Uani 1 1 d D . . . .
H45A H -0.1033 0.9431 0.5410 0.111 Uiso 1 1 calc R U . . .
H45B H -0.2000 1.0044 0.4920 0.111 Uiso 1 1 calc R U . . .
C46 C -0.1194(12) 0.9181(8) 0.4623(8) 0.112(5) Uani 1 1 d D U . . .
H46A H -0.1393 0.9495 0.4183 0.135 Uiso 1 1 calc R U . . .
H46B H -0.1850 0.8859 0.4781 0.135 Uiso 1 1 calc R U . . .
C47 C -0.0016(9) 0.8617(8) 0.4670(7) 0.103(4) Uani 1 1 d D U . . .
H47A H -0.0235 0.8172 0.4574 0.124 Uiso 1 1 calc R U . . .
H47B H 0.0280 0.8403 0.5105 0.124 Uiso 1 1 calc R U . . .
C48 C 0.1065(7) 0.8919(6) 0.4273(4) 0.053(2) Uani 1 1 d D . . . .
H48 H 0.0973 0.8861 0.3868 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3094(7) 0.8157(5) 0.4341(4) 0.0423(17) Uani 1 1 d . . . . .
C50 C 0.4079(9) 0.7556(5) 0.4756(4) 0.056(2) Uani 1 1 d . . . . .
H50 H 0.3741 0.7330 0.5170 0.067 Uiso 1 1 calc R U . . .
C51 C 0.4388(10) 0.6875(6) 0.4526(6) 0.069(3) Uani 1 1 d . . . . .
H51A H 0.3768 0.6520 0.4673 0.083 Uiso 1 1 calc R U . . .
H51B H 0.4300 0.7099 0.4072 0.083 Uiso 1 1 calc R U . . .
C52 C 0.5528(13) 0.6405(8) 0.4686(9) 0.112(5) Uani 1 1 d . . . . .
H52A H 0.5452 0.5900 0.4643 0.134 Uiso 1 1 calc R U . . .
H52B H 0.5711 0.6289 0.5126 0.134 Uiso 1 1 calc R U . . .
C53 C 0.6633(12) 0.6733(8) 0.4322(8) 0.097(4) Uani 1 1 d . . . . .
H53A H 0.7334 0.6320 0.4470 0.116 Uiso 1 1 calc R U . . .
H53B H 0.6469 0.6823 0.3885 0.116 Uiso 1 1 calc R U . . .
C54 C 0.6998(11) 0.7491(9) 0.4353(9) 0.112(6) Uani 1 1 d . . . . .
H54A H 0.7418 0.7354 0.4757 0.134 Uiso 1 1 calc R U . . .
H54B H 0.7593 0.7675 0.4036 0.134 Uiso 1 1 calc R U . . .
C55 C 0.6053(8) 0.8166(6) 0.4272(5) 0.062(3) Uani 1 1 d . . . . .
H55A H 0.5571 0.8294 0.3887 0.075 Uiso 1 1 calc R U . . .
H55B H 0.6433 0.8632 0.4245 0.075 Uiso 1 1 calc R U . . .
C56 C 0.5209(8) 0.7945(5) 0.4840(4) 0.050(2) Uani 1 1 d . . . . .
H56 H 0.5706 0.7554 0.5199 0.060 Uiso 1 1 calc R U . . .
C57 C 0.5321(9) 0.8755(5) 0.5468(4) 0.052(2) Uani 1 1 d . . . . .
C58 C 0.4783(8) 0.9500(5) 0.5589(4) 0.0478(19) Uani 1 1 d . . . . .
H58 H 0.4479 0.9903 0.5182 0.057 Uiso 1 1 calc R U . . .
C59 C 0.5729(8) 0.9851(7) 0.5843(5) 0.063(3) Uani 1 1 d . . . . .
H59A H 0.6528 0.9719 0.5699 0.075 Uiso 1 1 calc R U . . .
H59B H 0.5765 0.9614 0.6297 0.075 Uiso 1 1 calc R U . . .
C60 C 0.5430(12) 1.0784(8) 0.5631(6) 0.082(3) Uani 1 1 d . U . . .
H60A H 0.6180 1.0992 0.5674 0.099 Uiso 1 1 calc R U . . .
H60B H 0.5186 1.0999 0.5188 0.099 Uiso 1 1 calc R U . . .
C61 C 0.4465(13) 1.1094(7) 0.5967(5) 0.080(4) Uani 1 1 d . . . . .
H61A H 0.4787 1.0989 0.6387 0.096 Uiso 1 1 calc R U . . .
H61B H 0.4295 1.1669 0.5755 0.096 Uiso 1 1 calc R U . . .
C62 C 0.3303(12) 1.0757(7) 0.6018(6) 0.085(4) Uani 1 1 d . . . . .
H62A H 0.2975 1.0878 0.5597 0.103 Uiso 1 1 calc R U . . .
H62B H 0.2728 1.1034 0.6215 0.103 Uiso 1 1 calc R U . . .
C63 C 0.3339(8) 0.9842(5) 0.6386(5) 0.061(3) Uani 1 1 d . . . . .
H63A H 0.3943 0.9678 0.6731 0.073 Uiso 1 1 calc R U . . .
H63B H 0.2546 0.9745 0.6564 0.073 Uiso 1 1 calc R U . . .
C64 C 0.3646(8) 0.9307(5) 0.5998(4) 0.053(2) Uani 1 1 d . . . . .
H64 H 0.2935 0.9390 0.5715 0.064 Uiso 1 1 calc R U . . .
C65 C 0.3022(7) 0.7974(5) 0.6407(3) 0.0374(16) Uani 1 1 d . . . . .
C66 C 0.3177(8) 0.7163(5) 0.6917(4) 0.0429(18) Uani 1 1 d . . . . .
C67 C 0.4224(8) 0.6828(5) 0.7197(4) 0.047(2) Uani 1 1 d . . . . .
H67 H 0.4893 0.7099 0.7048 0.057 Uiso 1 1 calc R U . . .
C68 C 0.3459(10) 0.5697(6) 0.7868(4) 0.059(2) Uani 1 1 d . . . . .
H68 H 0.3546 0.5199 0.8193 0.071 Uiso 1 1 calc R U . . .
C69 C 0.2323(9) 0.6017(6) 0.7566(5) 0.061(3) Uani 1 1 d . . . . .
H69 H 0.1662 0.5728 0.7683 0.073 Uiso 1 1 calc R U . . .
C70 C 0.2163(8) 0.6753(6) 0.7096(4) 0.053(2) Uani 1 1 d . . . . .
H70 H 0.1394 0.6977 0.6901 0.064 Uiso 1 1 calc R U . . .
C71 C 0.7116(6) 0.4695(5) 1.2348(3) 0.0368(16) Uani 1 1 d . . . . .
C72 C 0.6958(8) 0.5481(5) 1.2426(4) 0.0456(19) Uani 1 1 d . . . . .
C73 C 0.5913(8) 0.5818(5) 1.2533(4) 0.054(2) Uani 1 1 d . . . . .
H73 H 0.5231 0.5553 1.2557 0.065 Uiso 1 1 calc R U . . .
C74 C 0.6753(10) 0.6920(6) 1.2579(4) 0.059(2) Uani 1 1 d . . . . .
H74 H 0.6681 0.7397 1.2650 0.071 Uiso 1 1 calc R U . . .
C75 C 0.7880(9) 0.6613(6) 1.2442(5) 0.056(2) Uani 1 1 d . . . . .
H75 H 0.8549 0.6893 1.2401 0.067 Uiso 1 1 calc R U . . .
C76 C 0.8008(8) 0.5888(5) 1.2367(4) 0.0477(19) Uani 1 1 d . . . . .
H76 H 0.8764 0.5668 1.2279 0.057 Uiso 1 1 calc R U . . .
C77 C 0.6462(7) 0.3360(5) 1.2660(4) 0.048(2) Uani 1 1 d . . . . .
H77 H 0.7139 0.3294 1.2397 0.057 Uiso 1 1 calc R U . . .
C78 C 0.6805(9) 0.2802(6) 1.3311(5) 0.066(3) Uani 1 1 d . . . . .
H78A H 0.6227 0.2936 1.3589 0.079 Uiso 1 1 calc R U . . .
H78B H 0.7609 0.2889 1.3424 0.079 Uiso 1 1 calc R U . . .
C79 C 0.6837(8) 0.1909(6) 1.3428(6) 0.084(4) Uani 1 1 d D . . . .
H79A H 0.7066 0.1815 1.3050 0.101 Uiso 1 1 calc R U . . .
H79B H 0.7449 0.1597 1.3758 0.101 Uiso 1 1 calc R U . . .
C80 C 0.5589(8) 0.1640(6) 1.3617(5) 0.070(3) Uani 1 1 d D . . . .
H80A H 0.5355 0.1781 1.3975 0.084 Uiso 1 1 calc R U . . .
H80B H 0.5691 0.1061 1.3760 0.084 Uiso 1 1 calc R U . . .
C81 C 0.4516(10) 0.1960(4) 1.3135(4) 0.084(4) Uani 1 1 d D . . . .
H81A H 0.4668 0.1753 1.2803 0.101 Uiso 1 1 calc R U . . .
H81B H 0.3773 0.1775 1.3333 0.101 Uiso 1 1 calc R U . . .
C82 C 0.4336(6) 0.2869(4) 1.2855(3) 0.0454(18) Uani 1 1 d D . . . .
H82A H 0.4378 0.3072 1.3190 0.054 Uiso 1 1 calc R U . . .
H82B H 0.3525 0.3055 1.2651 0.054 Uiso 1 1 calc R U . . .
C83 C 0.5290(7) 0.3205(4) 1.2382(3) 0.0418(17) Uani 1 1 d D . . . .
H83 H 0.5549 0.2800 1.2202 0.050 Uiso 1 1 calc R U . . .
C84 C 0.4748(8) 0.3950(5) 1.1844(4) 0.048(2) Uani 1 1 d . . . . .
C85 C 0.4894(9) 0.4738(5) 1.0726(4) 0.056(2) Uani 1 1 d . . . . .
H85 H 0.4357 0.5135 1.0837 0.067 Uiso 1 1 calc R U . . .
C86 C 0.4129(7) 0.4487(6) 1.0278(5) 0.062(2) Uani 1 1 d D . . . .
H86A H 0.4682 0.4322 1.0005 0.074 Uiso 1 1 calc R U . . .
H86B H 0.3742 0.4027 1.0527 0.074 Uiso 1 1 calc R U . . .
C87 C 0.3142(8) 0.5137(6) 0.9874(7) 0.107(5) Uani 1 1 d D . . . .
H87A H 0.2524 0.5243 1.0147 0.128 Uiso 1 1 calc R U . . .
H87B H 0.2750 0.4933 0.9598 0.128 Uiso 1 1 calc R U . . .
C88 C 0.3577(10) 0.5927(6) 0.9476(6) 0.092(4) Uani 1 1 d D . . . .
H88A H 0.2848 0.6320 0.9360 0.110 Uiso 1 1 calc R U . A 1
H88B H 0.3848 0.5864 0.9093 0.110 Uiso 1 1 calc R U . A 1
C89 C 0.4556(12) 0.6324(8) 0.9674(12) 0.090(8) Uani 0.68(4) 1 d D . P B 1
H89A H 0.4633 0.6831 0.9340 0.108 Uiso 0.68(4) 1 calc R U P B 1
H89B H 0.4298 0.6435 1.0042 0.108 Uiso 0.68(4) 1 calc R U P B 1
C89' C 0.483(3) 0.599(3) 0.939(2) 0.079(16) Uani 0.32(4) 1 d . . P B 2
H89C H 0.5073 0.5676 0.9132 0.094 Uiso 0.32(4) 1 calc R U P B 2
H89D H 0.4856 0.6541 0.9121 0.094 Uiso 0.32(4) 1 calc R U P B 2
C90 C 0.5800(11) 0.5807(6) 0.9821(4) 0.087(4) Uani 1 1 d D . . . .
H90A H 0.6418 0.6157 0.9785 0.105 Uiso 1 1 calc R U . B 1
H90B H 0.5938 0.5586 0.9497 0.105 Uiso 1 1 calc R U . B 1
C91 C 0.6029(8) 0.5119(5) 1.0451(3) 0.049(2) Uani 1 1 d D . . . .
H91 H 0.6334 0.5335 1.0747 0.059 Uiso 1 1 calc R U . . .
C92 C 0.7036(7) 0.4540(5) 1.0378(4) 0.0440(18) Uani 1 1 d . . . . .
C93 C 0.9065(8) 0.3766(6) 1.0782(5) 0.054(2) Uani 1 1 d . . . . .
H93 H 0.9201 0.3842 1.0343 0.065 Uiso 1 1 calc R U . . .
C94 C 1.0097(8) 0.4100(6) 1.1024(6) 0.078(3) Uani 1 1 d D . . . .
H94A H 1.0276 0.4586 1.0694 0.093 Uiso 1 1 calc R U . . .
H94B H 0.9808 0.4240 1.1374 0.093 Uiso 1 1 calc R U . . .
C95 C 1.1279(8) 0.3515(7) 1.1232(5) 0.095(5) Uani 1 1 d D . . . .
H95A H 1.1377 0.3207 1.0963 0.114 Uiso 1 1 calc R U . . .
H95B H 1.1965 0.3819 1.1171 0.114 Uiso 1 1 calc R U . . .
C96 C 1.1336(10) 0.2935(7) 1.1911(5) 0.092(4) Uani 1 1 d D . . . .
H96A H 1.2170 0.2666 1.2014 0.110 Uiso 1 1 calc R U . . .
H96B H 1.1175 0.3248 1.2173 0.110 Uiso 1 1 calc R U . . .
C97 C 1.0478(7) 0.2298(7) 1.2091(6) 0.096(5) Uani 1 1 d D . . . .
H97A H 1.0763 0.1899 1.1915 0.115 Uiso 1 1 calc R U . . .
H97B H 1.0513 0.2034 1.2543 0.115 Uiso 1 1 calc R U . . .
C98 C 0.9153(7) 0.2631(6) 1.1865(4) 0.052(2) Uani 1 1 d D . . . .
H98A H 0.8904 0.3090 1.1980 0.062 Uiso 1 1 calc R U . . .
H98B H 0.8627 0.2228 1.2069 0.062 Uiso 1 1 calc R U . . .
C99 C 0.9002(7) 0.2883(5) 1.1147(4) 0.047(2) Uani 1 1 d . . . . .
H99 H 0.9668 0.2575 1.1014 0.056 Uiso 1 1 calc R U . . .
C100 C 0.7781(7) 0.2672(5) 1.0968(4) 0.0427(18) Uani 1 1 d . . . . .
C101 C 0.6870(7) 0.2354(5) 1.0121(4) 0.0399(17) Uani 1 1 d . . . . .
C102 C 0.5690(8) 0.2320(5) 1.0309(4) 0.0485(19) Uani 1 1 d . . . . .
H102 H 0.5467 0.2373 1.0684 0.058 Uiso 1 1 calc R U . . .
C103 C 0.4844(8) 0.2205(6) 0.9919(4) 0.051(2) Uani 1 1 d . . . . .
H103 H 0.4032 0.2209 1.0034 0.061 Uiso 1 1 calc R U . . .
C104 C 0.6214(9) 0.2128(6) 0.9226(5) 0.058(2) Uani 1 1 d . . . . .
H104 H 0.6400 0.2061 0.8852 0.069 Uiso 1 1 calc R U . . .
C105 C 0.7133(8) 0.2259(5) 0.9552(4) 0.0480(19) Uani 1 1 d . . . . .
H105 H 0.7919 0.2286 0.9401 0.058 Uiso 1 1 calc R U . . .
C106 C 0.1100(8) 0.1956(6) 0.8316(4) 0.053(2) Uani 1 1 d . . . . .
H106 H 0.0902 0.1885 0.8726 0.064 Uiso 1 1 calc R U . . .
C107 C 0.0183(8) 0.2040(5) 0.7900(4) 0.0475(19) Uani 1 1 d . . . . .
H107 H -0.0612 0.1982 0.8033 0.057 Uiso 1 1 calc R U . . .
C108 C 0.0426(6) 0.2210(5) 0.7279(3) 0.0378(16) Uani 1 1 d . . . . .
C109 C 0.1635(7) 0.2235(6) 0.7120(4) 0.052(2) Uani 1 1 d . . . . .
H109 H 0.1853 0.2333 0.6709 0.062 Uiso 1 1 calc R U . . .
C110 C 0.2505(8) 0.2114(6) 0.7579(4) 0.057(2) Uani 1 1 d . . . . .
H110 H 0.3320 0.2132 0.7470 0.069 Uiso 1 1 calc R U . . .
C111 C -0.0498(7) 0.2644(5) 0.6205(3) 0.0368(16) Uani 1 1 d . . . . .
C112 C -0.1699(7) 0.2951(5) 0.5858(3) 0.0408(17) Uani 1 1 d . . . . .
H112 H -0.2302 0.2631 0.6111 0.049 Uiso 1 1 calc R U . . .
C113 C -0.1668(8) 0.2824(5) 0.5242(4) 0.0468(19) Uani 1 1 d . . . . .
H11E H -0.1012 0.2400 0.5270 0.056 Uiso 1 1 calc R U . . .
H11F H -0.1484 0.3310 0.4914 0.056 Uiso 1 1 calc R U . . .
C114 C -0.2886(8) 0.2603(6) 0.5059(6) 0.073(3) Uani 1 1 d D . . . .
H11G H -0.2754 0.2431 0.4709 0.088 Uiso 1 1 calc R U . . .
H11H H -0.3122 0.2157 0.5409 0.088 Uiso 1 1 calc R U . . .
C115 C -0.3933(9) 0.3290(7) 0.4882(6) 0.083(4) Uani 1 1 d D . . . .
H11I H -0.4678 0.3083 0.4827 0.100 Uiso 1 1 calc R U . . .
H11J H -0.3770 0.3681 0.4478 0.100 Uiso 1 1 calc R U . . .
C116 C -0.4179(10) 0.3724(8) 0.5335(6) 0.114(6) Uani 1 1 d D . . . .
H11K H -0.4969 0.4054 0.5219 0.137 Uiso 1 1 calc R U . . .
H11L H -0.4232 0.3329 0.5753 0.137 Uiso 1 1 calc R U . . .
C117 C -0.3218(9) 0.4250(6) 0.5359(6) 0.078(3) Uani 1 1 d D . . . .
H11M H -0.2942 0.4499 0.4938 0.093 Uiso 1 1 calc R U . . .
H11O H -0.3609 0.4674 0.5486 0.093 Uiso 1 1 calc R U . . .
C118 C -0.2102(7) 0.3832(5) 0.5793(4) 0.0473(19) Uani 1 1 d . . . . .
H118 H -0.2280 0.3837 0.6210 0.057 Uiso 1 1 calc R U . . .
C119 C -0.0322(7) 0.4517(5) 0.5885(4) 0.0431(18) Uani 1 1 d . . . . .
C120 C 0.0566(8) 0.5090(5) 0.5534(4) 0.052(2) Uani 1 1 d D . . . .
H120 H 0.0187 0.5407 0.5117 0.062 Uiso 1 1 calc R U . . .
C121 C 0.0731(9) 0.5671(6) 0.5857(5) 0.075(3) Uani 1 1 d D . . . .
H12C H 0.0718 0.5381 0.6306 0.090 Uiso 1 1 calc R U . . .
H12D H 0.0023 0.6081 0.5740 0.090 Uiso 1 1 calc R U . . .
C122 C 0.1877(8) 0.6088(6) 0.5730(6) 0.088(4) Uani 1 1 d D . . . .
H12E H 0.1710 0.6590 0.5794 0.105 Uiso 1 1 calc R U . . .
H12F H 0.2078 0.6208 0.5295 0.105 Uiso 1 1 calc R U . . .
C123 C 0.2975(10) 0.5580(7) 0.6152(6) 0.091(4) Uani 1 1 d D . . . .
H12G H 0.3603 0.5921 0.6120 0.110 Uiso 1 1 calc R U . . .
H12H H 0.2720 0.5402 0.6581 0.110 Uiso 1 1 calc R U . . .
C124 C 0.3557(9) 0.4847(6) 0.6028(7) 0.083(4) Uani 1 1 d D . . . .
H12I H 0.4188 0.4557 0.6353 0.100 Uiso 1 1 calc R U . . .
H12J H 0.3959 0.5028 0.5632 0.100 Uiso 1 1 calc R U . . .
C125 C 0.2684(8) 0.4270(6) 0.6002(4) 0.067(3) Uani 1 1 d D . . . .
H12K H 0.3156 0.3790 0.5983 0.080 Uiso 1 1 calc R U . . .
H12L H 0.2231 0.4116 0.6383 0.080 Uiso 1 1 calc R U . . .
C126 C 0.1786(7) 0.4638(5) 0.5439(3) 0.0461(19) Uani 1 1 d D . . . .
H126 H 0.2200 0.5032 0.5114 0.055 Uiso 1 1 calc R U . . .
C127 C 0.2077(6) 0.3962(5) 0.4692(3) 0.0371(16) Uani 1 1 d . . . . .
C128 C 0.1546(7) 0.3399(5) 0.4444(3) 0.0432(18) Uani 1 1 d . . . . .
H128 H 0.1149 0.3023 0.4791 0.052 Uiso 1 1 calc R U . . .
C129 C 0.2536(7) 0.2923(6) 0.4237(4) 0.050(2) Uani 1 1 d . . . . .
H12M H 0.3265 0.2819 0.4506 0.060 Uiso 1 1 calc R U . . .
H12N H 0.2735 0.3236 0.3813 0.060 Uiso 1 1 calc R U . . .
C130 C 0.2180(9) 0.2123(5) 0.4253(4) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.2927 0.1770 0.4264 0.066 Uiso 1 1 calc R U . . .
H13B H 0.1774 0.1880 0.4640 0.066 Uiso 1 1 calc R U . . .
C131 C 0.1357(8) 0.2167(6) 0.3713(5) 0.055(2) Uani 1 1 d . . . . .
H13C H 0.1180 0.1633 0.3777 0.066 Uiso 1 1 calc R U . . .
H13D H 0.1794 0.2355 0.3329 0.066 Uiso 1 1 calc R U . . .
C132 C 0.0160(9) 0.2711(6) 0.3634(5) 0.061(2) Uani 1 1 d . . . . .
H13E H -0.0367 0.2635 0.3329 0.073 Uiso 1 1 calc R U . . .
H13F H -0.0242 0.2551 0.4030 0.073 Uiso 1 1 calc R U . . .
C133 C 0.0286(9) 0.3574(5) 0.3429(4) 0.053(2) Uani 1 1 d . . . . .
H13G H -0.0453 0.3874 0.3185 0.064 Uiso 1 1 calc R U . . .
H13H H 0.0961 0.3675 0.3149 0.064 Uiso 1 1 calc R U . . .
C134 C 0.0500(7) 0.3917(5) 0.3922(4) 0.0423(17) Uani 1 1 d . . . . .
H134 H -0.0264 0.3903 0.4145 0.051 Uiso 1 1 calc R U . . .
C135 C 0.0105(6) 0.5299(5) 0.3826(3) 0.0378(16) Uani 1 1 d . . . . .
C136 C 0.0546(7) 0.6097(4) 0.3587(4) 0.0389(16) Uani 1 1 d . . . . .
C137 C 0.1726(8) 0.6200(5) 0.3405(4) 0.049(2) Uani 1 1 d . . . . .
H137 H 0.2262 0.5750 0.3426 0.059 Uiso 1 1 calc R U . . .
C138 C 0.1376(9) 0.7553(5) 0.3173(4) 0.056(2) Uani 1 1 d . . . . .
H138 H 0.1642 0.8054 0.3024 0.068 Uiso 1 1 calc R U . . .
C139 C 0.0208(8) 0.7503(5) 0.3356(5) 0.055(2) Uani 1 1 d . . . . .
H139 H -0.0303 0.7963 0.3336 0.066 Uiso 1 1 calc R U . . .
C140 C -0.0229(8) 0.6770(5) 0.3574(4) 0.049(2) Uani 1 1 d . . . . .
H140 H -0.1026 0.6729 0.3708 0.058 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
Ag1 N7 2.143(6) . ?
Ag1 N6 2.170(6) . ?
Ag2 N12 2.156(8) . ?
Ag2 N1 2.206(8) 1_556 ?
Ag2 O17 2.522(8) . ?
Ag3 N18 2.173(7) . ?
Ag3 N19 2.181(6) . ?
Ag4 N13 2.163(8) 1_554 ?
Ag4 N24 2.179(7) . ?
Ag4 O18 2.547(7) . ?
N1 C4 1.355(11) . ?
N1 C3 1.374(12) . ?
N1 Ag2 2.206(8) 1_554 ?
N2 C1 1.314(11) . ?
N2 C7 1.457(11) . ?
N2 H2N 0.8700 . ?
N3 C14 1.349(10) . ?
N3 C15 1.466(10) . ?
N3 H3N 0.8700 . ?
N4 C22 1.378(10) . ?
N4 C23 1.445(10) . ?
N4 H4N 0.8700 . ?
N5 C30 1.347(10) . ?
N5 C31 1.402(9) . ?
N5 H5N 0.8700 . ?
N6 C34 1.308(11) . ?
N6 C33 1.310(11) . ?
N7 C40 1.347(11) . ?
N7 C36 1.352(11) . ?
N8 C38 1.389(9) . ?
N8 C41 1.394(9) . ?
N8 H8N 0.8700 . ?
N9 C49 1.347(10) . ?
N9 C48 1.460(11) . ?
N9 H9N 0.8700 . ?
N10 C57 1.322(11) . ?
N10 C56 1.476(11) . ?
N10 H10N 0.8700 . ?
N11 C65 1.341(10) . ?
N11 C64 1.477(11) . ?
N11 H11N 0.8700 . ?
N12 C68 1.384(12) . ?
N12 C67 1.411(11) . ?
N13 C74 1.374(12) . ?
N13 C73 1.405(12) . ?
N13 Ag4 2.163(8) 1_556 ?
N14 C71 1.329(10) . ?
N14 C77 1.497(11) . ?
N14 H14N 0.8700 . ?
N15 C84 1.326(11) . ?
N15 C85 1.459(11) . ?
N15 H15N 0.8700 . ?
N16 C92 1.347(11) . ?
N16 C93 1.470(11) . ?
N16 H16N 0.8700 . ?
N17 C100 1.367(10) . ?
N17 C101 1.421(10) . ?
N17 H17N 0.8700 . ?
N18 C104 1.300(13) . ?
N18 C103 1.321(11) . ?
N19 C106 1.316(12) . ?
N19 C110 1.346(11) . ?
N20 C111 1.387(10) . ?
N20 C108 1.390(10) . ?
N20 H20N 0.8700 . ?
N21 C119 1.355(11) . ?
N21 C118 1.500(11) . ?
N21 H21N 0.8700 . ?
N22 C127 1.335(9) . ?
N22 C126 1.466(10) . ?
N22 H22N 0.8700 . ?
N23 C135 1.314(9) . ?
N23 C134 1.446(11) . ?
N23 H23N 0.8700 . ?
N24 C138 1.339(11) . ?
N24 C137 1.384(11) . ?
O1 C1 1.270(10) . ?
O2 C14 1.234(9) . ?
O3 C22 1.220(10) . ?
O4 C30 1.228(10) . ?
O5 C41 1.223(9) . ?
O6 C49 1.263(10) . ?
O7 C57 1.245(11) . ?
O8 C65 1.233(9) . ?
O9 C71 1.227(9) . ?
O10 C84 1.226(10) . ?
O11 C92 1.284(10) . ?
O12 C100 1.230(9) . ?
O13 C111 1.240(9) . ?
O14 C119 1.249(10) . ?
O15 C127 1.237(9) . ?
O16 C135 1.252(9) . ?
C1 C2 1.529(13) . ?
C2 C6 1.379(11) . ?
C2 C3 1.386(12) . ?
C3 H3 0.9400 . ?
C4 C5 1.343(15) . ?
C4 H4 0.9400 . ?
C5 C6 1.369(15) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.526(12) . ?
C7 C13 1.563(11) . ?
C7 H7 0.9900 . ?
C8 C9 1.546(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.493(14) . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C10 C11 1.518(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.510(14) . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C12 C13 1.542(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.514(10) . ?
C13 H13 0.9900 . ?
C15 C16 1.507(12) . ?
C15 C21 1.579(11) . ?
C15 H15 0.9900 . ?
C16 C17 1.557(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.536(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.505(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.568(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.544(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.536(11) . ?
C21 H21 0.9900 . ?
C23 C24 1.554(12) . ?
C23 C29 1.568(12) . ?
C23 H23 0.9900 . ?
C24 C25 1.531(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.525(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.532(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.551(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.579(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.515(10) . ?
C29 H29 0.9900 . ?
C31 C35 1.373(11) . ?
C31 C32 1.374(11) . ?
C32 C33 1.369(11) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 C35 1.391(11) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C36 C37 1.374(11) . ?
C36 H36 0.9400 . ?
C37 C38 1.385(10) . ?
C37 H37 0.9400 . ?
C38 C39 1.412(11) . ?
C39 C40 1.385(11) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 C42 1.520(10) . ?
C42 C43 1.515(11) . ?
C42 C48 1.547(13) . ?
C42 H42 0.9900 . ?
C43 C44 1.523(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.538(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.535(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 C47 1.540(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C48 1.542(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 H48 0.9900 . ?
C49 C50 1.506(13) . ?
C50 C51 1.528(12) . ?
C50 C56 1.567(13) . ?
C50 H50 0.9900 . ?
C51 C52 1.407(17) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C53 1.545(19) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.521(19) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C55 1.474(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 C56 1.571(14) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 H56 0.9900 . ?
C57 C58 1.539(12) . ?
C58 C59 1.523(12) . ?
C58 C64 1.575(13) . ?
C58 H58 0.9900 . ?
C59 C60 1.585(17) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C60 C61 1.499(18) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C61 C62 1.486(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 C63 1.572(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C63 C64 1.563(14) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C64 H64 0.9900 . ?
C65 C66 1.511(11) . ?
C66 C67 1.299(12) . ?
C66 C70 1.409(12) . ?
C67 H67 0.9400 . ?
C68 C69 1.397(15) . ?
C68 H68 0.9400 . ?
C69 C70 1.378(14) . ?
C69 H69 0.9400 . ?
C70 H70 0.9400 . ?
C71 C72 1.505(11) . ?
C72 C73 1.312(13) . ?
C72 C76 1.441(12) . ?
C73 H73 0.9400 . ?
C74 C75 1.392(14) . ?
C74 H74 0.9400 . ?
C75 C76 1.392(13) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
C77 C78 1.499(13) . ?
C77 C83 1.559(12) . ?
C77 H77 0.9900 . ?
C78 C79 1.553(15) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C79 C80 1.538(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C80 C81 1.540(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C81 C82 1.535(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C82 C83 1.538(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C83 C84 1.528(11) . ?
C83 H83 0.9900 . ?
C85 C91 1.539(13) . ?
C85 C86 1.572(14) . ?
C85 H85 0.9900 . ?
C86 C87 1.536(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C87 C88 1.539(4) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C88 C89' 1.42(4) . ?
C88 C89 1.540(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C89 C90 1.537(4) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89' C90 1.40(4) . ?
C89' H89C 0.9800 . ?
C89' H89D 0.9800 . ?
C90 C91 1.537(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C91 C92 1.496(12) . ?
C91 H91 0.9900 . ?
C93 C99 1.538(14) . ?
C93 C94 1.561(13) . ?
C93 H93 0.9900 . ?
C94 C95 1.542(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C95 C96 1.538(4) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C96 C97 1.538(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C97 C98 1.536(4) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C98 C99 1.561(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C99 C100 1.554(11) . ?
C99 H99 0.9900 . ?
C101 C102 1.381(12) . ?
C101 C105 1.418(11) . ?
C102 C103 1.396(12) . ?
C102 H102 0.9400 . ?
C103 H103 0.9400 . ?
C104 C105 1.367(13) . ?
C104 H104 0.9400 . ?
C105 H105 0.9400 . ?
C106 C107 1.361(12) . ?
C106 H106 0.9400 . ?
C107 C108 1.392(11) . ?
C107 H107 0.9400 . ?
C108 C109 1.393(10) . ?
C109 C110 1.379(12) . ?
C109 H109 0.9400 . ?
C110 H110 0.9400 . ?
C111 C112 1.495(10) . ?
C112 C113 1.527(11) . ?
C112 C118 1.571(12) . ?
C112 H112 0.9900 . ?
C113 C114 1.564(12) . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 C115 1.536(4) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C115 C116 1.539(4) . ?
C115 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C116 C117 1.539(4) . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 C118 1.533(13) . ?
C117 H11M 0.9800 . ?
C117 H11O 0.9800 . ?
C118 H118 0.9900 . ?
C119 C120 1.537(12) . ?
C120 C121 1.538(4) . ?
C120 C126 1.556(11) . ?
C120 H120 0.9900 . ?
C121 C122 1.540(4) . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C122 C123 1.540(4) . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 C124 1.539(4) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C124 C125 1.539(4) . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C125 C126 1.535(4) . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C126 H126 0.9900 . ?
C127 C128 1.529(11) . ?
C128 C129 1.504(12) . ?
C128 C134 1.616(11) . ?
C128 H128 0.9900 . ?
C129 C130 1.554(13) . ?
C129 H12M 0.9800 . ?
C129 H12N 0.9800 . ?
C130 C131 1.526(13) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C131 C132 1.526(12) . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C132 C133 1.499(13) . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 C134 1.524(11) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C134 H134 0.9900 . ?
C135 C136 1.507(11) . ?
C136 C137 1.390(12) . ?
C136 C140 1.402(10) . ?
C137 H137 0.9400 . ?
C138 C139 1.367(13) . ?
C138 H138 0.9400 . ?
C139 C140 1.400(13) . ?
C139 H139 0.9400 . ?
C140 H140 0.9400 . ?

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
N7 Ag1 N6 174.9(3) . . ?
N12 Ag2 N1 156.6(3) . 1_556 ?
N12 Ag2 O17 100.9(3) . . ?
N1 Ag2 O17 101.7(3) 1_556 . ?
N18 Ag3 N19 173.0(3) . . ?
N13 Ag4 N24 156.9(3) 1_554 . ?
N13 Ag4 O18 102.7(3) 1_554 . ?
N24 Ag4 O18 99.6(3) . . ?
C4 N1 C3 118.6(8) . . ?
C4 N1 Ag2 122.3(7) . 1_554 ?
C3 N1 Ag2 118.8(5) . 1_554 ?
C1 N2 C7 123.6(7) . . ?
C1 N2 H2N 118.2 . . ?
C7 N2 H2N 118.2 . . ?
C14 N3 C15 123.1(7) . . ?
C14 N3 H3N 118.4 . . ?
C15 N3 H3N 118.4 . . ?
C22 N4 C23 124.3(7) . . ?
C22 N4 H4N 117.8 . . ?
C23 N4 H4N 117.8 . . ?
C30 N5 C31 128.4(7) . . ?
C30 N5 H5N 115.8 . . ?
C31 N5 H5N 115.8 . . ?
C34 N6 C33 118.1(7) . . ?
C34 N6 Ag1 119.6(5) . . ?
C33 N6 Ag1 122.2(6) . . ?
C40 N7 C36 116.8(7) . . ?
C40 N7 Ag1 122.3(6) . . ?
C36 N7 Ag1 119.7(5) . . ?
C38 N8 C41 127.2(6) . . ?
C38 N8 H8N 116.4 . . ?
C41 N8 H8N 116.4 . . ?
C49 N9 C48 123.3(7) . . ?
C49 N9 H9N 118.4 . . ?
C48 N9 H9N 118.4 . . ?
C57 N10 C56 121.6(7) . . ?
C57 N10 H10N 119.2 . . ?
C56 N10 H10N 119.2 . . ?
C65 N11 C64 121.7(6) . . ?
C65 N11 H11N 119.1 . . ?
C64 N11 H11N 119.1 . . ?
C68 N12 C67 114.1(8) . . ?
C68 N12 Ag2 123.6(6) . . ?
C67 N12 Ag2 122.3(6) . . ?
C74 N13 C73 116.7(8) . . ?
C74 N13 Ag4 124.1(6) . 1_556 ?
C73 N13 Ag4 119.1(6) . 1_556 ?
C71 N14 C77 122.9(6) . . ?
C71 N14 H14N 118.6 . . ?
C77 N14 H14N 118.6 . . ?
C84 N15 C85 125.6(7) . . ?
C84 N15 H15N 117.2 . . ?
C85 N15 H15N 117.2 . . ?
C92 N16 C93 124.5(7) . . ?
C92 N16 H16N 117.7 . . ?
C93 N16 H16N 117.7 . . ?
C100 N17 C101 127.2(6) . . ?
C100 N17 H17N 116.4 . . ?
C101 N17 H17N 116.4 . . ?
C104 N18 C103 117.2(8) . . ?
C104 N18 Ag3 122.4(7) . . ?
C103 N18 Ag3 120.2(6) . . ?
C106 N19 C110 117.4(7) . . ?
C106 N19 Ag3 122.5(6) . . ?
C110 N19 Ag3 119.4(6) . . ?
C111 N20 C108 128.5(6) . . ?
C111 N20 H20N 115.7 . . ?
C108 N20 H20N 115.7 . . ?
C119 N21 C118 124.0(7) . . ?
C119 N21 H21N 118.0 . . ?
C118 N21 H21N 118.0 . . ?
C127 N22 C126 123.6(7) . . ?
C127 N22 H22N 118.2 . . ?
C126 N22 H22N 118.2 . . ?
C135 N23 C134 124.3(7) . . ?
C135 N23 H23N 117.9 . . ?
C134 N23 H23N 117.9 . . ?
C138 N24 C137 116.6(8) . . ?
C138 N24 Ag4 124.5(6) . . ?
C137 N24 Ag4 118.4(5) . . ?
O1 C1 N2 123.1(8) . . ?
O1 C1 C2 117.3(8) . . ?
N2 C1 C2 119.4(7) . . ?
C6 C2 C3 117.2(8) . . ?
C6 C2 C1 121.1(7) . . ?
C3 C2 C1 121.7(7) . . ?
N1 C3 C2 122.1(8) . . ?
N1 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 N1 120.7(10) . . ?
C5 C4 H4 119.7 . . ?
N1 C4 H4 119.7 . . ?
C4 C5 C6 121.3(9) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C2 120.1(9) . . ?
C5 C6 H6 120.0 . . ?
C2 C6 H6 120.0 . . ?
N2 C7 C8 110.4(7) . . ?
N2 C7 C13 111.3(6) . . ?
C8 C7 C13 115.2(7) . . ?
N2 C7 H7 106.4 . . ?
C8 C7 H7 106.4 . . ?
C13 C7 H7 106.4 . . ?
C7 C8 C9 115.6(8) . . ?
C7 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 C8 113.8(9) . . ?
C10 C9 H9C 108.8 . . ?
C8 C9 H9C 108.8 . . ?
C10 C9 H9D 108.8 . . ?
C8 C9 H9D 108.8 . . ?
H9C C9 H9D 107.7 . . ?
C9 C10 C11 114.2(8) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 116.0(8) . . ?
C12 C11 H11C 108.3 . . ?
C10 C11 H11C 108.3 . . ?
C12 C11 H11D 108.3 . . ?
C10 C11 H11D 108.3 . . ?
H11C C11 H11D 107.4 . . ?
C11 C12 C13 115.1(8) . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 111.8(6) . . ?
C14 C13 C7 109.3(6) . . ?
C12 C13 C7 114.7(6) . . ?
C14 C13 H13 106.9 . . ?
C12 C13 H13 106.9 . . ?
C7 C13 H13 106.9 . . ?
O2 C14 N3 122.9(7) . . ?
O2 C14 C13 124.3(6) . . ?
N3 C14 C13 112.7(6) . . ?
N3 C15 C16 113.1(7) . . ?
N3 C15 C21 108.8(6) . . ?
C16 C15 C21 117.0(7) . . ?
N3 C15 H15 105.6 . . ?
C16 C15 H15 105.6 . . ?
C21 C15 H15 105.6 . . ?
C15 C16 C17 112.9(8) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 115.2(9) . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 117.9(9) . . ?
C19 C18 H18A 107.8 . . ?
C17 C18 H18A 107.8 . . ?
C19 C18 H18B 107.8 . . ?
C17 C18 H18B 107.8 . . ?
H18A C18 H18B 107.2 . . ?
C18 C19 C20 116.0(9) . . ?
C18 C19 H19A 108.3 . . ?
C20 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
C20 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 C19 117.5(8) . . ?
C21 C20 H20A 107.9 . . ?
C19 C20 H20A 107.9 . . ?
C21 C20 H20B 107.9 . . ?
C19 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C22 C21 C20 108.4(7) . . ?
C22 C21 C15 110.8(6) . . ?
C20 C21 C15 113.8(8) . . ?
C22 C21 H21 107.9 . . ?
C20 C21 H21 107.9 . . ?
C15 C21 H21 107.9 . . ?
O3 C22 N4 121.0(8) . . ?
O3 C22 C21 123.6(7) . . ?
N4 C22 C21 115.3(7) . . ?
N4 C23 C24 107.6(7) . . ?
N4 C23 C29 114.3(6) . . ?
C24 C23 C29 112.4(7) . . ?
N4 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C29 C23 H23 107.4 . . ?
C25 C24 C23 118.9(9) . . ?
C25 C24 H24A 107.6 . . ?
C23 C24 H24A 107.6 . . ?
C25 C24 H24B 107.6 . . ?
C23 C24 H24B 107.6 . . ?
H24A C24 H24B 107.0 . . ?
C26 C25 C24 112.3(9) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 117.7(9) . . ?
C25 C26 H26A 107.9 . . ?
C27 C26 H26A 107.9 . . ?
C25 C26 H26B 107.9 . . ?
C27 C26 H26B 107.9 . . ?
H26A C26 H26B 107.2 . . ?
C26 C27 C28 114.3(9) . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 110.7(7) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C23 108.4(6) . . ?
C30 C29 C28 110.2(6) . . ?
C23 C29 C28 114.0(7) . . ?
C30 C29 H29 108.0 . . ?
C23 C29 H29 108.0 . . ?
C28 C29 H29 108.0 . . ?
O4 C30 N5 122.1(7) . . ?
O4 C30 C29 122.1(7) . . ?
N5 C30 C29 115.8(7) . . ?
C35 C31 C32 119.0(7) . . ?
C35 C31 N5 123.0(7) . . ?
C32 C31 N5 118.0(7) . . ?
C33 C32 C31 119.3(8) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
N6 C33 C32 122.6(8) . . ?
N6 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
N6 C34 C35 124.3(8) . . ?
N6 C34 H34 117.8 . . ?
C35 C34 H34 117.8 . . ?
C31 C35 C34 116.6(7) . . ?
C31 C35 H35 121.7 . . ?
C34 C35 H35 121.7 . . ?
N7 C36 C37 124.4(7) . . ?
N7 C36 H36 117.8 . . ?
C37 C36 H36 117.8 . . ?
C36 C37 C38 118.7(7) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C37 C38 N8 124.9(7) . . ?
C37 C38 C39 117.8(7) . . ?
N8 C38 C39 117.3(6) . . ?
C40 C39 C38 119.5(7) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
N7 C40 C39 122.5(7) . . ?
N7 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
O5 C41 N8 122.0(7) . . ?
O5 C41 C42 122.8(7) . . ?
N8 C41 C42 115.2(6) . . ?
C43 C42 C41 111.7(7) . . ?
C43 C42 C48 116.1(7) . . ?
C41 C42 C48 108.3(6) . . ?
C43 C42 H42 106.7 . . ?
C41 C42 H42 106.7 . . ?
C48 C42 H42 106.7 . . ?
C42 C43 C44 113.2(8) . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 C45 113.6(9) . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 120.1(10) . . ?
C46 C45 H45A 107.3 . . ?
C44 C45 H45A 107.3 . . ?
C46 C45 H45B 107.3 . . ?
C44 C45 H45B 107.3 . . ?
H45A C45 H45B 106.9 . . ?
C45 C46 C47 116.6(12) . . ?
C45 C46 H46A 108.1 . . ?
C47 C46 H46A 108.1 . . ?
C45 C46 H46B 108.1 . . ?
C47 C46 H46B 108.1 . . ?
H46A C46 H46B 107.3 . . ?
C46 C47 C48 120.4(11) . . ?
C46 C47 H47A 107.2 . . ?
C48 C47 H47A 107.2 . . ?
C46 C47 H47B 107.2 . . ?
C48 C47 H47B 107.2 . . ?
H47A C47 H47B 106.9 . . ?
N9 C48 C47 104.9(8) . . ?
N9 C48 C42 112.6(6) . . ?
C47 C48 C42 111.6(8) . . ?
N9 C48 H48 109.2 . . ?
C47 C48 H48 109.2 . . ?
C42 C48 H48 109.2 . . ?
O6 C49 N9 120.3(8) . . ?
O6 C49 C50 122.4(7) . . ?
N9 C49 C50 117.3(7) . . ?
C49 C50 C51 110.2(8) . . ?
C49 C50 C56 111.9(7) . . ?
C51 C50 C56 113.6(8) . . ?
C49 C50 H50 106.9 . . ?
C51 C50 H50 106.9 . . ?
C56 C50 H50 106.9 . . ?
C52 C51 C50 119.9(12) . . ?
C52 C51 H51A 107.4 . . ?
C50 C51 H51A 107.4 . . ?
C52 C51 H51B 107.4 . . ?
C50 C51 H51B 107.4 . . ?
H51A C51 H51B 106.9 . . ?
C51 C52 C53 118.4(12) . . ?
C51 C52 H52A 107.7 . . ?
C53 C52 H52A 107.7 . . ?
C51 C52 H52B 107.7 . . ?
C53 C52 H52B 107.7 . . ?
H52A C52 H52B 107.1 . . ?
C54 C53 C52 117.9(11) . . ?
C54 C53 H53A 107.8 . . ?
C52 C53 H53A 107.8 . . ?
C54 C53 H53B 107.8 . . ?
C52 C53 H53B 107.8 . . ?
H53A C53 H53B 107.2 . . ?
C55 C54 C53 119.2(11) . . ?
C55 C54 H54A 107.5 . . ?
C53 C54 H54A 107.5 . . ?
C55 C54 H54B 107.5 . . ?
C53 C54 H54B 107.5 . . ?
H54A C54 H54B 107.0 . . ?
C54 C55 C56 109.3(11) . . ?
C54 C55 H55A 109.8 . . ?
C56 C55 H55A 109.8 . . ?
C54 C55 H55B 109.8 . . ?
C56 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
N10 C56 C50 108.9(7) . . ?
N10 C56 C55 111.6(8) . . ?
C50 C56 C55 114.9(8) . . ?
N10 C56 H56 107.0 . . ?
C50 C56 H56 107.0 . . ?
C55 C56 H56 107.0 . . ?
O7 C57 N10 123.8(9) . . ?
O7 C57 C58 120.4(8) . . ?
N10 C57 C58 115.7(8) . . ?
C59 C58 C57 112.8(8) . . ?
C59 C58 C64 114.5(7) . . ?
C57 C58 C64 108.9(7) . . ?
C59 C58 H58 106.7 . . ?
C57 C58 H58 106.7 . . ?
C64 C58 H58 106.7 . . ?
C58 C59 C60 112.1(9) . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C61 C60 C59 116.9(10) . . ?
C61 C60 H60A 108.1 . . ?
C59 C60 H60A 108.1 . . ?
C61 C60 H60B 108.1 . . ?
C59 C60 H60B 108.1 . . ?
H60A C60 H60B 107.3 . . ?
C62 C61 C60 115.5(10) . . ?
C62 C61 H61A 108.4 . . ?
C60 C61 H61A 108.4 . . ?
C62 C61 H61B 108.4 . . ?
C60 C61 H61B 108.4 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 C63 117.5(9) . . ?
C61 C62 H62A 107.9 . . ?
C63 C62 H62A 107.9 . . ?
C61 C62 H62B 107.9 . . ?
C63 C62 H62B 107.9 . . ?
H62A C62 H62B 107.2 . . ?
C64 C63 C62 115.5(9) . . ?
C64 C63 H63A 108.4 . . ?
C62 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
C62 C63 H63B 108.4 . . ?
H63A C63 H63B 107.5 . . ?
N11 C64 C63 106.3(8) . . ?
N11 C64 C58 113.2(8) . . ?
C63 C64 C58 114.4(7) . . ?
N11 C64 H64 107.5 . . ?
C63 C64 H64 107.5 . . ?
C58 C64 H64 107.5 . . ?
O8 C65 N11 124.1(7) . . ?
O8 C65 C66 119.3(7) . . ?
N11 C65 C66 116.6(6) . . ?
C67 C66 C70 118.6(8) . . ?
C67 C66 C65 121.9(7) . . ?
C70 C66 C65 119.5(8) . . ?
C66 C67 N12 126.6(8) . . ?
C66 C67 H67 116.7 . . ?
N12 C67 H67 116.7 . . ?
N12 C68 C69 121.4(9) . . ?
N12 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C70 C69 C68 120.6(8) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C66 118.6(9) . . ?
C69 C70 H70 120.7 . . ?
C66 C70 H70 120.7 . . ?
O9 C71 N14 125.5(7) . . ?
O9 C71 C72 118.2(7) . . ?
N14 C71 C72 116.3(6) . . ?
C73 C72 C76 118.8(8) . . ?
C73 C72 C71 123.2(8) . . ?
C76 C72 C71 118.0(7) . . ?
C72 C73 N13 124.4(8) . . ?
C72 C73 H73 117.8 . . ?
N13 C73 H73 117.8 . . ?
N13 C74 C75 121.9(8) . . ?
N13 C74 H74 119.1 . . ?
C75 C74 H74 119.1 . . ?
C74 C75 C76 119.4(9) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
C75 C76 C72 118.7(8) . . ?
C75 C76 H76 120.6 . . ?
C72 C76 H76 120.6 . . ?
N14 C77 C78 107.0(8) . . ?
N14 C77 C83 112.9(6) . . ?
C78 C77 C83 114.1(7) . . ?
N14 C77 H77 107.5 . . ?
C78 C77 H77 107.5 . . ?
C83 C77 H77 107.5 . . ?
C77 C78 C79 115.6(10) . . ?
C77 C78 H78A 108.4 . . ?
C79 C78 H78A 108.4 . . ?
C77 C78 H78B 108.4 . . ?
C79 C78 H78B 108.4 . . ?
H78A C78 H78B 107.5 . . ?
C80 C79 C78 110.7(9) . . ?
C80 C79 H79A 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 108.1 . . ?
C79 C80 C81 119.0(9) . . ?
C79 C80 H80A 107.6 . . ?
C81 C80 H80A 107.6 . . ?
C79 C80 H80B 107.6 . . ?
C81 C80 H80B 107.6 . . ?
H80A C80 H80B 107.0 . . ?
C82 C81 C80 111.3(8) . . ?
C82 C81 H81A 109.4 . . ?
C80 C81 H81A 109.4 . . ?
C82 C81 H81B 109.4 . . ?
C80 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
C81 C82 C83 112.7(6) . . ?
C81 C82 H82A 109.1 . . ?
C83 C82 H82A 109.1 . . ?
C81 C82 H82B 109.1 . . ?
C83 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
C84 C83 C82 111.8(6) . . ?
C84 C83 C77 110.0(7) . . ?
C82 C83 C77 115.0(7) . . ?
C84 C83 H83 106.5 . . ?
C82 C83 H83 106.5 . . ?
C77 C83 H83 106.5 . . ?
O10 C84 N15 120.2(8) . . ?
O10 C84 C83 124.2(7) . . ?
N15 C84 C83 115.7(7) . . ?
N15 C85 C91 109.6(7) . . ?
N15 C85 C86 110.2(8) . . ?
C91 C85 C86 115.5(8) . . ?
N15 C85 H85 107.0 . . ?
C91 C85 H85 107.0 . . ?
C86 C85 H85 107.0 . . ?
C87 C86 C85 114.7(10) . . ?
C87 C86 H86A 108.6 . . ?
C85 C86 H86A 108.6 . . ?
C87 C86 H86B 108.6 . . ?
C85 C86 H86B 108.6 . . ?
H86A C86 H86B 107.6 . . ?
C86 C87 C88 115.9(8) . . ?
C86 C87 H87A 108.3 . . ?
C88 C87 H87A 108.3 . . ?
C86 C87 H87B 108.3 . . ?
C88 C87 H87B 108.3 . . ?
H87A C87 H87B 107.4 . . ?
C89' C88 C87 121.1(19) . . ?
C87 C88 C89 125.9(12) . . ?
C87 C88 H88A 105.8 . . ?
C89 C88 H88A 105.8 . . ?
C87 C88 H88B 105.8 . . ?
C89 C88 H88B 105.8 . . ?
H88A C88 H88B 106.2 . . ?
C90 C89 C88 112.5(11) . . ?
C90 C89 H89A 109.1 . . ?
C88 C89 H89A 109.1 . . ?
C90 C89 H89B 109.1 . . ?
C88 C89 H89B 109.1 . . ?
H89A C89 H89B 107.8 . . ?
C90 C89' C88 131(3) . . ?
C90 C89' H89C 104.6 . . ?
C88 C89' H89C 104.6 . . ?
C90 C89' H89D 104.6 . . ?
C88 C89' H89D 104.6 . . ?
H89C C89' H89D 105.7 . . ?
C89' C90 C91 128.6(19) . . ?
C89 C90 C91 118.9(11) . . ?
C89 C90 H90A 107.6 . . ?
C91 C90 H90A 107.6 . . ?
C89 C90 H90B 107.6 . . ?
C91 C90 H90B 107.6 . . ?
H90A C90 H90B 107.0 . . ?
C92 C91 C90 107.2(8) . . ?
C92 C91 C85 113.3(7) . . ?
C90 C91 C85 114.8(7) . . ?
C92 C91 H91 107.1 . . ?
C90 C91 H91 107.1 . . ?
C85 C91 H91 107.1 . . ?
O11 C92 N16 119.8(8) . . ?
O11 C92 C91 123.0(7) . . ?
N16 C92 C91 117.1(7) . . ?
N16 C93 C99 114.0(7) . . ?
N16 C93 C94 103.6(7) . . ?
C99 C93 C94 113.9(8) . . ?
N16 C93 H93 108.4 . . ?
C99 C93 H93 108.4 . . ?
C94 C93 H93 108.4 . . ?
C95 C94 C93 113.6(8) . . ?
C95 C94 H94A 108.9 . . ?
C93 C94 H94A 108.9 . . ?
C95 C94 H94B 108.9 . . ?
C93 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
C96 C95 C94 115.0(9) . . ?
C96 C95 H95A 108.5 . . ?
C94 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
C94 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
C97 C96 C95 117.9(9) . . ?
C97 C96 H96A 107.8 . . ?
C95 C96 H96A 107.8 . . ?
C97 C96 H96B 107.8 . . ?
C95 C96 H96B 107.8 . . ?
H96A C96 H96B 107.2 . . ?
C98 C97 C96 113.3(9) . . ?
C98 C97 H97A 108.9 . . ?
C96 C97 H97A 108.9 . . ?
C98 C97 H97B 108.9 . . ?
C96 C97 H97B 108.9 . . ?
H97A C97 H97B 107.7 . . ?
C97 C98 C99 110.8(7) . . ?
C97 C98 H98A 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 108.1 . . ?
C93 C99 C100 108.8(7) . . ?
C93 C99 C98 114.1(7) . . ?
C100 C99 C98 110.5(7) . . ?
C93 C99 H99 107.7 . . ?
C100 C99 H99 107.7 . . ?
C98 C99 H99 107.7 . . ?
O12 C100 N17 122.4(7) . . ?
O12 C100 C99 124.8(7) . . ?
N17 C100 C99 112.9(6) . . ?
C102 C101 C105 117.7(7) . . ?
C102 C101 N17 125.2(7) . . ?
C105 C101 N17 117.1(7) . . ?
C101 C102 C103 117.3(8) . . ?
C101 C102 H102 121.4 . . ?
C103 C102 H102 121.4 . . ?
N18 C103 C102 124.7(8) . . ?
N18 C103 H103 117.6 . . ?
C102 C103 H103 117.6 . . ?
N18 C104 C105 124.6(9) . . ?
N18 C104 H104 117.7 . . ?
C105 C104 H104 117.7 . . ?
C104 C105 C101 118.4(8) . . ?
C104 C105 H105 120.8 . . ?
C101 C105 H105 120.8 . . ?
N19 C106 C107 123.6(8) . . ?
N19 C106 H106 118.2 . . ?
C107 C106 H106 118.2 . . ?
C106 C107 C108 119.8(8) . . ?
C106 C107 H107 120.1 . . ?
C108 C107 H107 120.1 . . ?
N20 C108 C107 119.5(7) . . ?
N20 C108 C109 123.2(7) . . ?
C107 C108 C109 117.2(7) . . ?
C110 C109 C108 118.5(8) . . ?
C110 C109 H109 120.7 . . ?
C108 C109 H109 120.7 . . ?
N19 C110 C109 123.3(8) . . ?
N19 C110 H110 118.3 . . ?
C109 C110 H110 118.3 . . ?
O13 C111 N20 121.7(7) . . ?
O13 C111 C112 122.3(7) . . ?
N20 C111 C112 116.0(6) . . ?
C111 C112 C113 110.5(7) . . ?
C111 C112 C118 110.4(6) . . ?
C113 C112 C118 114.2(7) . . ?
C111 C112 H112 107.1 . . ?
C113 C112 H112 107.1 . . ?
C118 C112 H112 107.1 . . ?
C112 C113 C114 113.4(8) . . ?
C112 C113 H11E 108.9 . . ?
C114 C113 H11E 108.9 . . ?
C112 C113 H11F 108.9 . . ?
C114 C113 H11F 108.9 . . ?
H11E C113 H11F 107.7 . . ?
C115 C114 C113 113.5(8) . . ?
C115 C114 H11G 108.9 . . ?
C113 C114 H11G 108.9 . . ?
C115 C114 H11H 108.9 . . ?
C113 C114 H11H 108.9 . . ?
H11G C114 H11H 107.7 . . ?
C114 C115 C116 117.3(10) . . ?
C114 C115 H11I 108.0 . . ?
C116 C115 H11I 108.0 . . ?
C114 C115 H11J 108.0 . . ?
C116 C115 H11J 108.0 . . ?
H11I C115 H11J 107.2 . . ?
C117 C116 C115 114.9(10) . . ?
C117 C116 H11K 108.5 . . ?
C115 C116 H11K 108.5 . . ?
C117 C116 H11L 108.5 . . ?
C115 C116 H11L 108.5 . . ?
H11K C116 H11L 107.5 . . ?
C118 C117 C116 116.0(9) . . ?
C118 C117 H11M 108.3 . . ?
C116 C117 H11M 108.3 . . ?
C118 C117 H11O 108.3 . . ?
C116 C117 H11O 108.3 . . ?
H11M C117 H11O 107.4 . . ?
N21 C118 C117 104.1(7) . . ?
N21 C118 C112 112.7(6) . . ?
C117 C118 C112 114.9(7) . . ?
N21 C118 H118 108.3 . . ?
C117 C118 H118 108.3 . . ?
C112 C118 H118 108.3 . . ?
O14 C119 N21 121.4(8) . . ?
O14 C119 C120 122.2(7) . . ?
N21 C119 C120 116.4(7) . . ?
C119 C120 C121 110.2(6) . . ?
C119 C120 C126 111.6(7) . . ?
C121 C120 C126 113.2(7) . . ?
C119 C120 H120 107.2 . . ?
C121 C120 H120 107.2 . . ?
C126 C120 H120 107.2 . . ?
C120 C121 C122 118.0(7) . . ?
C120 C121 H12C 107.8 . . ?
C122 C121 H12C 107.8 . . ?
C120 C121 H12D 107.8 . . ?
C122 C121 H12D 107.8 . . ?
H12C C121 H12D 107.1 . . ?
C121 C122 C123 112.4(10) . . ?
C121 C122 H12E 109.1 . . ?
C123 C122 H12E 109.1 . . ?
C121 C122 H12F 109.1 . . ?
C123 C122 H12F 109.1 . . ?
H12E C122 H12F 107.9 . . ?
C124 C123 C122 117.5(10) . . ?
C124 C123 H12G 107.9 . . ?
C122 C123 H12G 107.9 . . ?
C124 C123 H12H 107.9 . . ?
C122 C123 H12H 107.9 . . ?
H12G C123 H12H 107.2 . . ?
C123 C124 C125 115.7(9) . . ?
C123 C124 H12I 108.4 . . ?
C125 C124 H12I 108.4 . . ?
C123 C124 H12J 108.4 . . ?
C125 C124 H12J 108.4 . . ?
H12I C124 H12J 107.4 . . ?
C126 C125 C124 111.9(8) . . ?
C126 C125 H12K 109.2 . . ?
C124 C125 H12K 109.2 . . ?
C126 C125 H12L 109.2 . . ?
C124 C125 H12L 109.2 . . ?
H12K C125 H12L 107.9 . . ?
N22 C126 C125 111.2(7) . . ?
N22 C126 C120 109.4(6) . . ?
C125 C126 C120 116.6(7) . . ?
N22 C126 H126 106.3 . . ?
C125 C126 H126 106.3 . . ?
C120 C126 H126 106.3 . . ?
O15 C127 N22 121.4(7) . . ?
O15 C127 C128 123.7(7) . . ?
N22 C127 C128 114.9(7) . . ?
C129 C128 C127 110.7(7) . . ?
C129 C128 C134 115.5(6) . . ?
C127 C128 C134 107.7(7) . . ?
C129 C128 H128 107.6 . . ?
C127 C128 H128 107.6 . . ?
C134 C128 H128 107.6 . . ?
C128 C129 C130 113.0(7) . . ?
C128 C129 H12M 109.0 . . ?
C130 C129 H12M 109.0 . . ?
C128 C129 H12N 109.0 . . ?
C130 C129 H12N 109.0 . . ?
H12M C129 H12N 107.8 . . ?
C131 C130 C129 115.9(7) . . ?
C131 C130 H13A 108.3 . . ?
C129 C130 H13A 108.3 . . ?
C131 C130 H13B 108.3 . . ?
C129 C130 H13B 108.3 . . ?
H13A C130 H13B 107.4 . . ?
C130 C131 C132 114.0(7) . . ?
C130 C131 H13C 108.8 . . ?
C132 C131 H13C 108.8 . . ?
C130 C131 H13D 108.8 . . ?
C132 C131 H13D 108.8 . . ?
H13C C131 H13D 107.7 . . ?
C133 C132 C131 114.6(8) . . ?
C133 C132 H13E 108.6 . . ?
C131 C132 H13E 108.6 . . ?
C133 C132 H13F 108.6 . . ?
C131 C132 H13F 108.6 . . ?
H13E C132 H13F 107.6 . . ?
C132 C133 C134 118.6(8) . . ?
C132 C133 H13G 107.7 . . ?
C134 C133 H13G 107.7 . . ?
C132 C133 H13H 107.7 . . ?
C134 C133 H13H 107.7 . . ?
H13G C133 H13H 107.1 . . ?
N23 C134 C133 112.3(7) . . ?
N23 C134 C128 112.2(7) . . ?
C133 C134 C128 114.4(7) . . ?
N23 C134 H134 105.7 . . ?
C133 C134 H134 105.7 . . ?
C128 C134 H134 105.7 . . ?
O16 C135 N23 124.1(8) . . ?
O16 C135 C136 118.2(7) . . ?
N23 C135 C136 117.6(6) . . ?
C137 C136 C140 117.3(8) . . ?
C137 C136 C135 122.8(7) . . ?
C140 C136 C135 119.8(7) . . ?
N24 C137 C136 123.9(7) . . ?
N24 C137 H137 118.1 . . ?
C136 C137 H137 118.1 . . ?
N24 C138 C139 123.3(9) . . ?
N24 C138 H138 118.3 . . ?
C139 C138 H138 118.3 . . ?
C138 C139 C140 120.1(8) . . ?
C138 C139 H139 119.9 . . ?
C140 C139 H139 119.9 . . ?
C139 C140 C136 118.7(8) . . ?
C139 C140 H140 120.7 . . ?
C136 C140 H140 120.7 . . ?

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
C7 N2 C1 O1 -11.2(12) . . . . ?
C7 N2 C1 C2 164.1(7) . . . . ?
O1 C1 C2 C6 -23.4(11) . . . . ?
N2 C1 C2 C6 161.1(8) . . . . ?
O1 C1 C2 C3 154.7(7) . . . . ?
N2 C1 C2 C3 -20.8(11) . . . . ?
C4 N1 C3 C2 0.5(13) . . . . ?
Ag2 N1 C3 C2 -173.7(6) 1_554 . . . ?
C6 C2 C3 N1 -0.9(12) . . . . ?
C1 C2 C3 N1 -179.1(8) . . . . ?
C3 N1 C4 C5 1.3(15) . . . . ?
Ag2 N1 C4 C5 175.3(8) 1_554 . . . ?
N1 C4 C5 C6 -2.6(17) . . . . ?
C4 C5 C6 C2 2.1(16) . . . . ?
C3 C2 C6 C5 -0.4(13) . . . . ?
C1 C2 C6 C5 177.9(9) . . . . ?
C1 N2 C7 C8 130.5(8) . . . . ?
C1 N2 C7 C13 -100.3(8) . . . . ?
N2 C7 C8 C9 174.3(7) . . . . ?
C13 C7 C8 C9 47.1(11) . . . . ?
C7 C8 C9 C10 -90.7(11) . . . . ?
C8 C9 C10 C11 69.5(13) . . . . ?
C9 C10 C11 C12 -54.9(13) . . . . ?
C10 C11 C12 C13 75.8(11) . . . . ?
C11 C12 C13 C14 151.7(8) . . . . ?
C11 C12 C13 C7 -83.2(10) . . . . ?
N2 C7 C13 C14 27.7(8) . . . . ?
C8 C7 C13 C14 154.4(7) . . . . ?
N2 C7 C13 C12 -98.7(8) . . . . ?
C8 C7 C13 C12 28.0(10) . . . . ?
C15 N3 C14 O2 3.2(12) . . . . ?
C15 N3 C14 C13 -173.3(7) . . . . ?
C12 C13 C14 O2 39.2(11) . . . . ?
C7 C13 C14 O2 -88.8(9) . . . . ?
C12 C13 C14 N3 -144.3(7) . . . . ?
C7 C13 C14 N3 87.7(8) . . . . ?
C14 N3 C15 C16 -97.4(9) . . . . ?
C14 N3 C15 C21 130.7(8) . . . . ?
N3 C15 C16 C17 142.4(8) . . . . ?
C21 C15 C16 C17 -89.9(9) . . . . ?
C15 C16 C17 C18 68.1(12) . . . . ?
C16 C17 C18 C19 -51.2(14) . . . . ?
C17 C18 C19 C20 69.6(13) . . . . ?
C18 C19 C20 C21 -81.5(12) . . . . ?
C19 C20 C21 C22 155.1(9) . . . . ?
C19 C20 C21 C15 31.3(12) . . . . ?
N3 C15 C21 C22 53.0(9) . . . . ?
C16 C15 C21 C22 -76.7(9) . . . . ?
N3 C15 C21 C20 175.5(7) . . . . ?
C16 C15 C21 C20 45.7(10) . . . . ?
C23 N4 C22 O3 7.4(13) . . . . ?
C23 N4 C22 C21 -174.2(7) . . . . ?
C20 C21 C22 O3 -41.4(11) . . . . ?
C15 C21 C22 O3 84.2(10) . . . . ?
C20 C21 C22 N4 140.3(8) . . . . ?
C15 C21 C22 N4 -94.1(9) . . . . ?
C22 N4 C23 C24 137.7(8) . . . . ?
C22 N4 C23 C29 -96.7(9) . . . . ?
N4 C23 C24 C25 161.4(8) . . . . ?
C29 C23 C24 C25 34.7(11) . . . . ?
C23 C24 C25 C26 -85.8(12) . . . . ?
C24 C25 C26 C27 70.9(14) . . . . ?
C25 C26 C27 C28 -54.7(15) . . . . ?
C26 C27 C28 C29 71.6(11) . . . . ?
N4 C23 C29 C30 46.3(9) . . . . ?
C24 C23 C29 C30 169.3(7) . . . . ?
N4 C23 C29 C28 -76.9(8) . . . . ?
C24 C23 C29 C28 46.2(9) . . . . ?
C27 C28 C29 C30 145.3(7) . . . . ?
C27 C28 C29 C23 -92.5(8) . . . . ?
C31 N5 C30 O4 14.2(14) . . . . ?
C31 N5 C30 C29 -164.0(8) . . . . ?
C23 C29 C30 O4 -91.9(9) . . . . ?
C28 C29 C30 O4 33.5(11) . . . . ?
C23 C29 C30 N5 86.3(8) . . . . ?
C28 C29 C30 N5 -148.3(7) . . . . ?
C30 N5 C31 C35 -3.6(13) . . . . ?
C30 N5 C31 C32 175.0(8) . . . . ?
C35 C31 C32 C33 2.9(13) . . . . ?
N5 C31 C32 C33 -175.7(8) . . . . ?
C34 N6 C33 C32 -1.8(14) . . . . ?
Ag1 N6 C33 C32 -179.2(7) . . . . ?
C31 C32 C33 N6 -1.2(14) . . . . ?
C33 N6 C34 C35 3.2(14) . . . . ?
Ag1 N6 C34 C35 -179.4(7) . . . . ?
C32 C31 C35 C34 -1.7(12) . . . . ?
N5 C31 C35 C34 176.8(8) . . . . ?
N6 C34 C35 C31 -1.4(14) . . . . ?
C40 N7 C36 C37 -6.0(13) . . . . ?
Ag1 N7 C36 C37 -173.8(7) . . . . ?
N7 C36 C37 C38 4.7(14) . . . . ?
C36 C37 C38 N8 178.0(8) . . . . ?
C36 C37 C38 C39 -2.1(12) . . . . ?
C41 N8 C38 C37 3.4(13) . . . . ?
C41 N8 C38 C39 -176.5(8) . . . . ?
C37 C38 C39 C40 1.3(13) . . . . ?
N8 C38 C39 C40 -178.8(8) . . . . ?
C36 N7 C40 C39 5.0(14) . . . . ?
Ag1 N7 C40 C39 172.5(7) . . . . ?
C38 C39 C40 N7 -2.9(15) . . . . ?
C38 N8 C41 O5 11.6(12) . . . . ?
C38 N8 C41 C42 -167.5(7) . . . . ?
O5 C41 C42 C43 33.7(11) . . . . ?
N8 C41 C42 C43 -147.2(7) . . . . ?
O5 C41 C42 C48 -95.4(9) . . . . ?
N8 C41 C42 C48 83.7(8) . . . . ?
C41 C42 C43 C44 139.6(8) . . . . ?
C48 C42 C43 C44 -95.5(9) . . . . ?
C42 C43 C44 C45 69.8(12) . . . . ?
C43 C44 C45 C46 -46.3(15) . . . . ?
C44 C45 C46 C47 61.2(17) . . . . ?
C45 C46 C47 C48 -78.4(18) . . . . ?
C49 N9 C48 C47 144.0(9) . . . . ?
C49 N9 C48 C42 -94.4(9) . . . . ?
C46 C47 C48 N9 154.9(12) . . . . ?
C46 C47 C48 C42 32.6(16) . . . . ?
C43 C42 C48 N9 -71.4(8) . . . . ?
C41 C42 C48 N9 55.2(8) . . . . ?
C43 C42 C48 C47 46.3(11) . . . . ?
C41 C42 C48 C47 172.9(8) . . . . ?
C48 N9 C49 O6 4.3(12) . . . . ?
C48 N9 C49 C50 -174.7(7) . . . . ?
O6 C49 C50 C51 -48.9(11) . . . . ?
N9 C49 C50 C51 130.0(8) . . . . ?
O6 C49 C50 C56 78.5(10) . . . . ?
N9 C49 C50 C56 -102.5(8) . . . . ?
C49 C50 C51 C52 157.1(11) . . . . ?
C56 C50 C51 C52 30.6(15) . . . . ?
C50 C51 C52 C53 -79.1(18) . . . . ?
C51 C52 C53 C54 62(2) . . . . ?
C52 C53 C54 C55 -46(2) . . . . ?
C53 C54 C55 C56 67.5(18) . . . . ?
C57 N10 C56 C50 133.1(9) . . . . ?
C57 N10 C56 C55 -99.1(10) . . . . ?
C49 C50 C56 N10 49.2(9) . . . . ?
C51 C50 C56 N10 174.8(8) . . . . ?
C49 C50 C56 C55 -76.7(9) . . . . ?
C51 C50 C56 C55 48.9(11) . . . . ?
C54 C55 C56 N10 145.0(9) . . . . ?
C54 C55 C56 C50 -90.4(11) . . . . ?
C56 N10 C57 O7 -0.6(16) . . . . ?
C56 N10 C57 C58 -179.7(8) . . . . ?
O7 C57 C58 C59 32.0(13) . . . . ?
N10 C57 C58 C59 -148.9(9) . . . . ?
O7 C57 C58 C64 -96.3(11) . . . . ?
N10 C57 C58 C64 82.8(10) . . . . ?
C57 C58 C59 C60 148.6(9) . . . . ?
C64 C58 C59 C60 -86.1(10) . . . . ?
C58 C59 C60 C61 78.0(12) . . . . ?
C59 C60 C61 C62 -50.5(15) . . . . ?
C60 C61 C62 C63 62.3(15) . . . . ?
C61 C62 C63 C64 -86.7(13) . . . . ?
C65 N11 C64 C63 117.7(8) . . . . ?
C65 N11 C64 C58 -115.8(8) . . . . ?
C62 C63 C64 N11 173.9(8) . . . . ?
C62 C63 C64 C58 48.2(11) . . . . ?
C59 C58 C64 N11 -93.9(9) . . . . ?
C57 C58 C64 N11 33.4(9) . . . . ?
C59 C58 C64 C63 28.1(11) . . . . ?
C57 C58 C64 C63 155.4(7) . . . . ?
C64 N11 C65 O8 6.1(13) . . . . ?
C64 N11 C65 C66 -175.6(8) . . . . ?
O8 C65 C66 C67 147.3(8) . . . . ?
N11 C65 C66 C67 -31.0(12) . . . . ?
O8 C65 C66 C70 -32.5(11) . . . . ?
N11 C65 C66 C70 149.2(8) . . . . ?
C70 C66 C67 N12 -4.1(14) . . . . ?
C65 C66 C67 N12 176.1(8) . . . . ?
C68 N12 C67 C66 4.6(14) . . . . ?
Ag2 N12 C67 C66 -174.4(7) . . . . ?
C67 N12 C68 C69 -1.6(14) . . . . ?
Ag2 N12 C68 C69 177.3(7) . . . . ?
N12 C68 C69 C70 -1.3(15) . . . . ?
C68 C69 C70 C66 1.9(14) . . . . ?
C67 C66 C70 C69 0.6(13) . . . . ?
C65 C66 C70 C69 -179.6(8) . . . . ?
C77 N14 C71 O9 4.4(13) . . . . ?
C77 N14 C71 C72 -176.6(7) . . . . ?
O9 C71 C72 C73 148.4(9) . . . . ?
N14 C71 C72 C73 -30.6(12) . . . . ?
O9 C71 C72 C76 -30.3(11) . . . . ?
N14 C71 C72 C76 150.6(8) . . . . ?
C76 C72 C73 N13 -2.0(14) . . . . ?
C71 C72 C73 N13 179.3(8) . . . . ?
C74 N13 C73 C72 -0.2(14) . . . . ?
Ag4 N13 C73 C72 -177.9(7) 1_556 . . . ?
C73 N13 C74 C75 2.9(13) . . . . ?
Ag4 N13 C74 C75 -179.6(7) 1_556 . . . ?
N13 C74 C75 C76 -3.2(14) . . . . ?
C74 C75 C76 C72 0.8(13) . . . . ?
C73 C72 C76 C75 1.7(12) . . . . ?
C71 C72 C76 C75 -179.5(8) . . . . ?
C71 N14 C77 C78 115.5(9) . . . . ?
C71 N14 C77 C83 -118.3(8) . . . . ?
N14 C77 C78 C79 175.0(7) . . . . ?
C83 C77 C78 C79 49.5(11) . . . . ?
C77 C78 C79 C80 -89.8(12) . . . . ?
C78 C79 C80 C81 67.9(14) . . . . ?
C79 C80 C81 C82 -54.1(13) . . . . ?
C80 C81 C82 C83 75.5(9) . . . . ?
C81 C82 C83 C84 143.9(8) . . . . ?
C81 C82 C83 C77 -89.8(8) . . . . ?
N14 C77 C83 C84 36.2(9) . . . . ?
C78 C77 C83 C84 158.6(7) . . . . ?
N14 C77 C83 C82 -91.0(8) . . . . ?
C78 C77 C83 C82 31.4(10) . . . . ?
C85 N15 C84 O10 1.0(15) . . . . ?
C85 N15 C84 C83 -178.5(8) . . . . ?
C82 C83 C84 O10 32.2(13) . . . . ?
C77 C83 C84 O10 -96.8(11) . . . . ?
C82 C83 C84 N15 -148.4(8) . . . . ?
C77 C83 C84 N15 82.6(9) . . . . ?
C84 N15 C85 C91 126.7(9) . . . . ?
C84 N15 C85 C86 -105.1(10) . . . . ?
N15 C85 C86 C87 146.3(9) . . . . ?
C91 C85 C86 C87 -88.8(11) . . . . ?
C85 C86 C87 C88 55.1(17) . . . . ?
C86 C87 C88 C89' 13(3) . . . . ?
C86 C87 C88 C89 -38(2) . . . . ?
C87 C88 C89 C90 61(2) . . . . ?
C87 C88 C89' C90 -56(6) . . . . ?
C88 C89' C90 C91 38(7) . . . . ?
C88 C89 C90 C91 -78.8(19) . . . . ?
C89' C90 C91 C92 107(3) . . . . ?
C89 C90 C91 C92 157.3(10) . . . . ?
C89' C90 C91 C85 -20(3) . . . . ?
C89 C90 C91 C85 30.5(14) . . . . ?
N15 C85 C91 C92 52.7(9) . . . . ?
C86 C85 C91 C92 -72.5(9) . . . . ?
N15 C85 C91 C90 176.3(9) . . . . ?
C86 C85 C91 C90 51.1(11) . . . . ?
C93 N16 C92 O11 4.5(13) . . . . ?
C93 N16 C92 C91 -175.7(7) . . . . ?
C90 C91 C92 O11 -50.0(11) . . . . ?
C85 C91 C92 O11 77.7(10) . . . . ?
C90 C91 C92 N16 130.2(8) . . . . ?
C85 C91 C92 N16 -102.2(9) . . . . ?
C92 N16 C93 C99 -93.6(10) . . . . ?
C92 N16 C93 C94 142.1(9) . . . . ?
N16 C93 C94 C95 162.5(9) . . . . ?
C99 C93 C94 C95 38.1(13) . . . . ?
C93 C94 C95 C96 -87.1(13) . . . . ?
C94 C95 C96 C97 68.3(13) . . . . ?
C95 C96 C97 C98 -49.1(14) . . . . ?
C96 C97 C98 C99 71.7(11) . . . . ?
N16 C93 C99 C100 48.4(9) . . . . ?
C94 C93 C99 C100 167.0(7) . . . . ?
N16 C93 C99 C98 -75.5(9) . . . . ?
C94 C93 C99 C98 43.1(10) . . . . ?
C97 C98 C99 C93 -95.5(9) . . . . ?
C97 C98 C99 C100 141.5(8) . . . . ?
C101 N17 C100 O12 9.1(14) . . . . ?
C101 N17 C100 C99 -171.3(8) . . . . ?
C93 C99 C100 O12 -93.9(10) . . . . ?
C98 C99 C100 O12 32.1(12) . . . . ?
C93 C99 C100 N17 86.5(8) . . . . ?
C98 C99 C100 N17 -147.4(7) . . . . ?
C100 N17 C101 C102 -8.2(14) . . . . ?
C100 N17 C101 C105 171.7(8) . . . . ?
C105 C101 C102 C103 -0.7(12) . . . . ?
N17 C101 C102 C103 179.2(8) . . . . ?
C104 N18 C103 C102 -3.6(14) . . . . ?
Ag3 N18 C103 C102 -178.0(7) . . . . ?
C101 C102 C103 N18 3.2(14) . . . . ?
C103 N18 C104 C105 1.6(15) . . . . ?
Ag3 N18 C104 C105 175.9(7) . . . . ?
N18 C104 C105 C101 0.6(15) . . . . ?
C102 C101 C105 C104 -1.0(12) . . . . ?
N17 C101 C105 C104 179.0(8) . . . . ?
C110 N19 C106 C107 3.3(15) . . . . ?
Ag3 N19 C106 C107 173.6(7) . . . . ?
N19 C106 C107 C108 -5.2(15) . . . . ?
C111 N20 C108 C107 171.7(8) . . . . ?
C111 N20 C108 C109 -6.1(14) . . . . ?
C106 C107 C108 N20 -173.7(9) . . . . ?
C106 C107 C108 C109 4.2(13) . . . . ?
N20 C108 C109 C110 176.0(9) . . . . ?
C107 C108 C109 C110 -1.8(14) . . . . ?
C106 N19 C110 C109 -0.7(15) . . . . ?
Ag3 N19 C110 C109 -171.3(8) . . . . ?
C108 C109 C110 N19 0.1(16) . . . . ?
C108 N20 C111 O13 11.9(13) . . . . ?
C108 N20 C111 C112 -165.5(8) . . . . ?
O13 C111 C112 C113 32.2(11) . . . . ?
N20 C111 C112 C113 -150.5(7) . . . . ?
O13 C111 C112 C118 -95.1(9) . . . . ?
N20 C111 C112 C118 82.3(8) . . . . ?
C111 C112 C113 C114 143.1(7) . . . . ?
C118 C112 C113 C114 -91.7(8) . . . . ?
C112 C113 C114 C115 69.6(12) . . . . ?
C113 C114 C115 C116 -50.6(15) . . . . ?
C114 C115 C116 C117 71.5(15) . . . . ?
C115 C116 C117 C118 -84.9(14) . . . . ?
C119 N21 C118 C117 140.4(8) . . . . ?
C119 N21 C118 C112 -94.6(9) . . . . ?
C116 C117 C118 N21 156.5(9) . . . . ?
C116 C117 C118 C112 32.8(13) . . . . ?
C111 C112 C118 N21 51.9(9) . . . . ?
C113 C112 C118 N21 -73.3(9) . . . . ?
C111 C112 C118 C117 170.8(8) . . . . ?
C113 C112 C118 C117 45.7(10) . . . . ?
C118 N21 C119 O14 5.0(12) . . . . ?
C118 N21 C119 C120 -177.8(7) . . . . ?
O14 C119 C120 C121 -44.2(12) . . . . ?
N21 C119 C120 C121 138.6(9) . . . . ?
O14 C119 C120 C126 82.5(9) . . . . ?
N21 C119 C120 C126 -94.7(9) . . . . ?
C119 C120 C121 C122 159.0(10) . . . . ?
C126 C120 C121 C122 33.2(14) . . . . ?
C120 C121 C122 C123 -84.6(13) . . . . ?
C121 C122 C123 C124 71.4(13) . . . . ?
C122 C123 C124 C125 -52.8(15) . . . . ?
C123 C124 C125 C126 67.2(13) . . . . ?
C127 N22 C126 C125 -98.5(9) . . . . ?
C127 N22 C126 C120 131.3(8) . . . . ?
C124 C125 C126 N22 143.6(8) . . . . ?
C124 C125 C126 C120 -90.1(9) . . . . ?
C119 C120 C126 N22 49.7(9) . . . . ?
C121 C120 C126 N22 174.7(8) . . . . ?
C119 C120 C126 C125 -77.6(8) . . . . ?
C121 C120 C126 C125 47.4(10) . . . . ?
C126 N22 C127 O15 6.3(13) . . . . ?
C126 N22 C127 C128 -171.2(7) . . . . ?
O15 C127 C128 C129 40.5(11) . . . . ?
N22 C127 C128 C129 -142.1(8) . . . . ?
O15 C127 C128 C134 -86.6(9) . . . . ?
N22 C127 C128 C134 90.8(8) . . . . ?
C127 C128 C129 C130 155.0(7) . . . . ?
C134 C128 C129 C130 -82.3(9) . . . . ?
C128 C129 C130 C131 78.6(10) . . . . ?
C129 C130 C131 C132 -57.2(12) . . . . ?
C130 C131 C132 C133 68.1(12) . . . . ?
C131 C132 C133 C134 -87.8(11) . . . . ?
C135 N23 C134 C133 131.5(8) . . . . ?
C135 N23 C134 C128 -98.0(9) . . . . ?
C132 C133 C134 N23 176.8(8) . . . . ?
C132 C133 C134 C128 47.4(11) . . . . ?
C129 C128 C134 N23 -100.7(8) . . . . ?
C127 C128 C134 N23 23.5(8) . . . . ?
C129 C128 C134 C133 28.7(10) . . . . ?
C127 C128 C134 C133 152.9(7) . . . . ?
C134 N23 C135 O16 -10.8(13) . . . . ?
C134 N23 C135 C136 168.9(7) . . . . ?
O16 C135 C136 C137 155.0(8) . . . . ?
N23 C135 C136 C137 -24.7(11) . . . . ?
O16 C135 C136 C140 -21.7(11) . . . . ?
N23 C135 C136 C140 158.6(7) . . . . ?
C138 N24 C137 C136 0.3(14) . . . . ?
Ag4 N24 C137 C136 -172.2(7) . . . . ?
C140 C136 C137 N24 -2.2(13) . . . . ?
C135 C136 C137 N24 -178.9(8) . . . . ?
C137 N24 C138 C139 1.1(14) . . . . ?
Ag4 N24 C138 C139 173.2(8) . . . . ?
N24 C138 C139 C140 -0.7(15) . . . . ?
C138 C139 C140 C136 -1.2(14) . . . . ?
C137 C136 C140 C139 2.5(12) . . . . ?
C135 C136 C140 C139 179.4(8) . . . . ?

_refine_diff_density_max         1.056
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_HIG-II-88_2
_database_code_depnum_ccdc_archive 'CCDC 2514358'
loop_
_audit_author_name
_audit_author_address
'Ha-Jin Lee'
;Seoul Womens Univeristy
South Korea
;
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2026-02-02 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         'C35 H48 Ag N6 O4, B F4 [+ solvent]'
_chemical_formula_sum            'C35 H48 Ag B F4 N6 O4'
_chemical_formula_weight         811.47

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   9.5779(18)
_cell_length_b                   16.535(3)
_cell_length_c                   25.143(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3981.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      21.70

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_T_max  0.7366
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104049
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9872
_reflns_number_gt                6667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+2.8613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.00(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9872
_refine_ls_number_parameters     461
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1698
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.064
_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
Ag1 Ag 0.32104(7) -0.02310(3) 0.41843(2) 0.0684(2) Uani 1 1 d . . . . .
C1 C 0.3203(8) 0.1583(4) 0.3969(2) 0.0482(14) Uani 1 1 d . . . . .
H1 H 0.3278 0.1596 0.4341 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3098(7) 0.2306(3) 0.3702(2) 0.0407(12) Uani 1 1 d . . . . .
C3 C 0.3016(9) 0.2272(4) 0.3152(3) 0.0573(18) Uani 1 1 d . . . . .
H3 H 0.2970 0.2754 0.2954 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3001(11) 0.1546(5) 0.2895(3) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.2921 0.1522 0.2523 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3104(10) 0.0852(4) 0.3191(3) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.3103 0.0352 0.3014 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3090(7) 0.3114(3) 0.3968(2) 0.0390(12) Uani 1 1 d . . . . .
C7 C 0.3109(6) 0.3875(3) 0.4812(2) 0.0394(12) Uani 1 1 d D . . . .
H7 H 0.3122 0.4334 0.4559 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1786(7) 0.3958(4) 0.5154(2) 0.0530(15) Uani 1 1 d D . . . .
H8A H 0.1536 0.3424 0.5293 0.064 Uiso 1 1 calc R U . . .
H8B H 0.1017 0.4140 0.4926 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1930(10) 0.4552(4) 0.5626(2) 0.0624(18) Uani 1 1 d D . . . .
H9A H 0.2580 0.4985 0.5528 0.075 Uiso 1 1 calc R U . . .
H9B H 0.1020 0.4801 0.5697 0.075 Uiso 1 1 calc R U . . .
C10 C 0.2456(9) 0.4143(6) 0.6138(3) 0.078(3) Uani 1 1 d D . . . .
H10A H 0.2326 0.4517 0.6436 0.093 Uiso 1 1 calc R U . . .
H10B H 0.1880 0.3665 0.6208 0.093 Uiso 1 1 calc R U . . .
C11 C 0.3997(8) 0.3883(6) 0.6121(3) 0.073(2) Uani 1 1 d D . . . .
H11A H 0.4579 0.4370 0.6133 0.088 Uiso 1 1 calc R U . . .
H11B H 0.4199 0.3567 0.6441 0.088 Uiso 1 1 calc R U . . .
C12 C 0.4419(8) 0.3395(4) 0.5644(2) 0.0531(16) Uani 1 1 d . . . . .
H12A H 0.3750 0.2952 0.5595 0.064 Uiso 1 1 calc R U . . .
H12B H 0.5338 0.3154 0.5710 0.064 Uiso 1 1 calc R U . . .
C13 C 0.4483(7) 0.3902(3) 0.5130(2) 0.0379(12) Uani 1 1 d . . . . .
H13 H 0.4620 0.4471 0.5241 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5729(7) 0.3678(3) 0.4784(2) 0.0384(12) Uani 1 1 d . . . . .
C15 C 0.7050(7) 0.3959(4) 0.3963(2) 0.0431(14) Uani 1 1 d . . . . .
H15 H 0.7276 0.3377 0.3993 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8353(6) 0.4414(4) 0.4096(3) 0.0536(16) Uani 1 1 d D . . . .
H16A H 0.8380 0.4507 0.4481 0.064 Uiso 1 1 calc R U . . .
H16B H 0.8321 0.4943 0.3921 0.064 Uiso 1 1 calc R U . . .
C17 C 0.9697(7) 0.3978(6) 0.3929(3) 0.084(3) Uani 1 1 d D . . . .
H17A H 1.0491 0.4308 0.4045 0.100 Uiso 1 1 calc R U . . .
H17B H 0.9746 0.3466 0.4124 0.100 Uiso 1 1 calc R U . . .
C18 C 0.9887(10) 0.3792(9) 0.3338(3) 0.119(5) Uani 1 1 d D . . . .
H18A H 1.0769 0.3500 0.3291 0.143 Uiso 1 1 calc R U . . .
H18B H 0.9964 0.4305 0.3144 0.143 Uiso 1 1 calc R U . . .
C19 C 0.8709(7) 0.3292(5) 0.3088(3) 0.073(2) Uani 1 1 d D . . . .
H19A H 0.9043 0.3032 0.2762 0.088 Uiso 1 1 calc R U . . .
H19B H 0.8412 0.2868 0.3336 0.088 Uiso 1 1 calc R U . . .
C20 C 0.7476(10) 0.3849(7) 0.2960(4) 0.094(3) Uani 1 1 d D U . . .
H20A H 0.7858 0.4346 0.2806 0.113 Uiso 1 1 calc R U . . .
H20B H 0.6924 0.3586 0.2681 0.113 Uiso 1 1 calc R U . . .
C21 C 0.6479(7) 0.4094(5) 0.3398(3) 0.0514(17) Uani 1 1 d . . . . .
H21 H 0.5619 0.3767 0.3359 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6093(7) 0.4982(5) 0.3298(3) 0.057(2) Uani 1 1 d . . . . .
C23 C 0.4145(8) 0.5922(4) 0.3223(3) 0.0536(17) Uani 1 1 d . . . . .
H23 H 0.4918 0.6284 0.3115 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3166(12) 0.5827(5) 0.2744(4) 0.097(3) Uani 1 1 d D . . . .
H24A H 0.2690 0.5305 0.2777 0.116 Uiso 1 1 calc R U . . .
H24B H 0.3740 0.5805 0.2422 0.116 Uiso 1 1 calc R U . . .
C25 C 0.2051(11) 0.6484(6) 0.2666(4) 0.120(5) Uani 1 1 d D . . . .
H25A H 0.1864 0.6546 0.2285 0.144 Uiso 1 1 calc R U . . .
H25B H 0.2414 0.7000 0.2799 0.144 Uiso 1 1 calc R U . . .
C26 C 0.0675(11) 0.6290(8) 0.2955(4) 0.116(4) Uani 1 1 d D . . . .
H26A H -0.0064 0.6643 0.2818 0.139 Uiso 1 1 calc R U . . .
H26B H 0.0409 0.5729 0.2879 0.139 Uiso 1 1 calc R U . . .
C27 C 0.0800(10) 0.6404(6) 0.3559(4) 0.097(3) Uani 1 1 d D . . . .
H27A H -0.0077 0.6228 0.3723 0.116 Uiso 1 1 calc R U . . .
H27B H 0.0903 0.6983 0.3632 0.116 Uiso 1 1 calc R U . . .
C28 C 0.2007(8) 0.5956(5) 0.3834(4) 0.069(2) Uani 1 1 d D . . . .
H28A H 0.1855 0.5970 0.4220 0.082 Uiso 1 1 calc R U . . .
H28B H 0.1991 0.5388 0.3723 0.082 Uiso 1 1 calc R U . . .
C29 C 0.3428(8) 0.6302(4) 0.3715(3) 0.0548(18) Uani 1 1 d . . . . .
H29 H 0.3310 0.6887 0.3645 0.066 Uiso 1 1 calc R U . . .
C30 C 0.4427(7) 0.6214(4) 0.4183(3) 0.0488(14) Uani 1 1 d . . . . .
C31 C 0.6737(8) 0.6698(4) 0.4496(2) 0.0502(15) Uani 1 1 d . . . . .
C32 C 0.6918(10) 0.6147(4) 0.4900(3) 0.0582(17) Uani 1 1 d . . . . .
H32 H 0.6210 0.5766 0.4965 0.070 Uiso 1 1 calc R U . . .
C33 C 0.9061(11) 0.6689(6) 0.5119(4) 0.081(3) Uani 1 1 d . . . . .
H33 H 0.9875 0.6681 0.5328 0.098 Uiso 1 1 calc R U . . .
C34 C 0.8922(11) 0.7258(8) 0.4744(4) 0.101(4) Uani 1 1 d . . . . .
H34 H 0.9634 0.7642 0.4696 0.122 Uiso 1 1 calc R U . . .
C35 C 0.7751(10) 0.7288(6) 0.4428(3) 0.081(3) Uani 1 1 d . . . . .
H35 H 0.7641 0.7697 0.4172 0.097 Uiso 1 1 calc R U . . .
N1 N 0.3207(8) 0.0859(3) 0.3727(2) 0.0543(14) Uani 1 1 d . . . . .
N2 N 0.2999(6) 0.3132(3) 0.45003(17) 0.0399(11) Uani 1 1 d . . . . .
H2N H 0.2868 0.2678 0.4668 0.048 Uiso 1 1 calc R U . . .
N3 N 0.5922(5) 0.4123(3) 0.43470(19) 0.0412(11) Uani 1 1 d . . . . .
H3N H 0.5360 0.4526 0.4286 0.049 Uiso 1 1 calc R U . . .
N4 N 0.4739(6) 0.5135(3) 0.3343(2) 0.0481(12) Uani 1 1 d . . . . .
H4N H 0.4185 0.4749 0.3447 0.058 Uiso 1 1 calc R U . . .
N5 N 0.5563(6) 0.6702(3) 0.4161(2) 0.0520(13) Uani 1 1 d . . . . .
H5N H 0.5565 0.7061 0.3909 0.062 Uiso 1 1 calc R U . . .
N6 N 0.8078(8) 0.6135(3) 0.5205(2) 0.0598(15) Uani 1 1 d . . . . .
O1 O 0.3204(5) 0.3726(2) 0.36928(15) 0.0448(9) Uani 1 1 d . . . . .
O2 O 0.6533(6) 0.3126(3) 0.48966(18) 0.0573(13) Uani 1 1 d . . . . .
O3 O 0.6943(7) 0.5497(4) 0.3188(3) 0.097(2) Uani 1 1 d . U . . .
O4 O 0.4257(6) 0.5716(3) 0.45388(18) 0.0566(12) Uani 1 1 d . . . . .
B1 B 0.5118(8) 0.8543(4) 0.3292(2) 0.067(2) Uani 1 1 d D . . . .
F1 F 0.3699(8) 0.8452(7) 0.3354(4) 0.161(3) Uani 1 1 d D U . . .
F2 F 0.5508(11) 0.9018(6) 0.2873(3) 0.172(4) Uani 1 1 d D U . . .
F3 F 0.5702(10) 0.8778(6) 0.3767(3) 0.146(3) Uani 1 1 d D U . . .
F4 F 0.5743(10) 0.7801(4) 0.3227(3) 0.141(3) Uani 1 1 d D 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
Ag1 N1 2.137(5) . ?
Ag1 N6 2.146(6) 4_456 ?
C1 N1 1.342(7) . ?
C1 C2 1.376(9) . ?
C1 H1 0.9400 . ?
C2 C3 1.387(8) . ?
C2 C6 1.493(8) . ?
C3 C4 1.363(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.372(11) . ?
C4 H4 0.9400 . ?
C5 N1 1.352(9) . ?
C5 H5 0.9400 . ?
C6 O1 1.231(7) . ?
C6 N2 1.341(7) . ?
C7 N2 1.460(7) . ?
C7 C8 1.538(4) . ?
C7 C13 1.541(8) . ?
C7 H7 0.9900 . ?
C8 C9 1.549(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.539(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.538(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.500(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.542(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.523(9) . ?
C13 H13 0.9900 . ?
C14 O2 1.228(7) . ?
C14 N3 1.336(7) . ?
C15 N3 1.473(8) . ?
C15 C16 1.494(9) . ?
C15 C21 1.540(9) . ?
C15 H15 0.9900 . ?
C16 C17 1.534(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.529(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.534(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.532(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.512(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.534(11) . ?
C21 H21 0.9900 . ?
C22 O3 1.210(9) . ?
C22 N4 1.327(9) . ?
C23 N4 1.451(9) . ?
C23 C24 1.533(10) . ?
C23 C29 1.549(11) . ?
C23 H23 0.9900 . ?
C24 C25 1.536(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.538(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.536(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.537(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.507(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.523(10) . ?
C29 H29 0.9900 . ?
C30 O4 1.226(8) . ?
C30 N5 1.355(9) . ?
C31 C32 1.374(9) . ?
C31 C35 1.387(11) . ?
C31 N5 1.405(9) . ?
C32 N6 1.351(10) . ?
C32 H32 0.9400 . ?
C33 N6 1.331(11) . ?
C33 C34 1.338(14) . ?
C33 H33 0.9400 . ?
C34 C35 1.376(13) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
N2 H2N 0.8700 . ?
N3 H3N 0.8700 . ?
N4 H4N 0.8700 . ?
N5 H5N 0.8700 . ?
N6 Ag1 2.146(6) 4_556 ?
B1 F2 1.365(4) . ?
B1 F3 1.374(4) . ?
B1 F4 1.375(4) . ?
B1 F1 1.376(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N6 166.3(2) . 4_456 ?
N1 C1 C2 123.8(6) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 117.1(6) . . ?
C1 C2 C6 124.0(5) . . ?
C3 C2 C6 118.9(6) . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.6(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.7(6) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
O1 C6 N2 123.2(5) . . ?
O1 C6 C2 118.9(5) . . ?
N2 C6 C2 117.9(5) . . ?
N2 C7 C8 108.4(5) . . ?
N2 C7 C13 111.4(5) . . ?
C8 C7 C13 114.2(5) . . ?
N2 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C13 C7 H7 107.5 . . ?
C7 C8 C9 114.3(6) . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 113.1(6) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 114.4(7) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 115.6(7) . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 C13 112.7(6) . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C7 111.4(4) . . ?
C14 C13 C12 112.2(5) . . ?
C7 C13 C12 112.7(5) . . ?
C14 C13 H13 106.7 . . ?
C7 C13 H13 106.7 . . ?
C12 C13 H13 106.7 . . ?
O2 C14 N3 120.8(6) . . ?
O2 C14 C13 122.7(5) . . ?
N3 C14 C13 116.4(5) . . ?
N3 C15 C16 111.9(5) . . ?
N3 C15 C21 108.5(5) . . ?
C16 C15 C21 115.5(5) . . ?
N3 C15 H15 106.8 . . ?
C16 C15 H15 106.8 . . ?
C21 C15 H15 106.8 . . ?
C15 C16 C17 113.8(6) . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C16 117.4(8) . . ?
C18 C17 H17A 107.9 . . ?
C16 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
C16 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C17 C18 C19 114.8(8) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 109.2(8) . . ?
C20 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 C19 119.7(8) . . ?
C21 C20 H20A 107.4 . . ?
C19 C20 H20A 107.4 . . ?
C21 C20 H20B 107.4 . . ?
C19 C20 H20B 107.4 . . ?
H20A C20 H20B 106.9 . . ?
C20 C21 C22 106.9(6) . . ?
C20 C21 C15 114.1(6) . . ?
C22 C21 C15 112.0(6) . . ?
C20 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
C15 C21 H21 107.9 . . ?
O3 C22 N4 122.9(7) . . ?
O3 C22 C21 123.3(7) . . ?
N4 C22 C21 113.9(6) . . ?
N4 C23 C24 108.1(6) . . ?
N4 C23 C29 111.8(5) . . ?
C24 C23 C29 113.4(7) . . ?
N4 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C29 C23 H23 107.8 . . ?
C23 C24 C25 116.9(7) . . ?
C23 C24 H24A 108.1 . . ?
C25 C24 H24A 108.1 . . ?
C23 C24 H24B 108.1 . . ?
C25 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C24 C25 C26 112.8(9) . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 111.9(9) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 116.3(8) . . ?
C26 C27 H27A 108.2 . . ?
C28 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
C28 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C29 C28 C27 114.0(7) . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 112.2(6) . . ?
C28 C29 C23 113.9(6) . . ?
C30 C29 C23 107.4(6) . . ?
C28 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C23 C29 H29 107.7 . . ?
O4 C30 N5 122.4(6) . . ?
O4 C30 C29 123.0(6) . . ?
N5 C30 C29 114.6(5) . . ?
C32 C31 C35 118.0(7) . . ?
C32 C31 N5 123.1(7) . . ?
C35 C31 N5 118.9(6) . . ?
N6 C32 C31 122.2(7) . . ?
N6 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N6 C33 C34 121.8(9) . . ?
N6 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 120.9(9) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C31 118.2(8) . . ?
C34 C35 H35 120.9 . . ?
C31 C35 H35 120.9 . . ?
C1 N1 C5 117.3(6) . . ?
C1 N1 Ag1 120.6(4) . . ?
C5 N1 Ag1 122.0(4) . . ?
C6 N2 C7 123.3(5) . . ?
C6 N2 H2N 118.4 . . ?
C7 N2 H2N 118.4 . . ?
C14 N3 C15 122.6(5) . . ?
C14 N3 H3N 118.7 . . ?
C15 N3 H3N 118.7 . . ?
C22 N4 C23 122.5(6) . . ?
C22 N4 H4N 118.8 . . ?
C23 N4 H4N 118.8 . . ?
C30 N5 C31 128.0(5) . . ?
C30 N5 H5N 116.0 . . ?
C31 N5 H5N 116.0 . . ?
C33 N6 C32 118.6(7) . . ?
C33 N6 Ag1 123.6(6) . 4_556 ?
C32 N6 Ag1 117.8(5) . 4_556 ?
F2 B1 F3 113.3(8) . . ?
F2 B1 F4 107.7(7) . . ?
F3 B1 F4 100.3(7) . . ?
F2 B1 F1 114.8(8) . . ?
F3 B1 F1 109.5(8) . . ?
F4 B1 F1 110.2(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
N1 C1 C2 C3 -1.2(11) . . . . ?
N1 C1 C2 C6 179.9(7) . . . . ?
C1 C2 C3 C4 1.9(12) . . . . ?
C6 C2 C3 C4 -179.1(8) . . . . ?
C2 C3 C4 C5 -1.6(14) . . . . ?
C3 C4 C5 N1 0.6(15) . . . . ?
C1 C2 C6 O1 169.1(7) . . . . ?
C3 C2 C6 O1 -9.8(10) . . . . ?
C1 C2 C6 N2 -9.0(11) . . . . ?
C3 C2 C6 N2 172.1(7) . . . . ?
N2 C7 C8 C9 161.9(5) . . . . ?
C13 C7 C8 C9 37.0(7) . . . . ?
C7 C8 C9 C10 -89.8(8) . . . . ?
C8 C9 C10 C11 70.8(11) . . . . ?
C9 C10 C11 C12 -50.7(11) . . . . ?
C10 C11 C12 C13 72.0(9) . . . . ?
N2 C7 C13 C14 47.3(6) . . . . ?
C8 C7 C13 C14 170.6(5) . . . . ?
N2 C7 C13 C12 -79.8(6) . . . . ?
C8 C7 C13 C12 43.4(7) . . . . ?
C11 C12 C13 C14 139.8(6) . . . . ?
C11 C12 C13 C7 -93.5(7) . . . . ?
C7 C13 C14 O2 -123.8(6) . . . . ?
C12 C13 C14 O2 3.6(9) . . . . ?
C7 C13 C14 N3 56.9(7) . . . . ?
C12 C13 C14 N3 -175.7(6) . . . . ?
N3 C15 C16 C17 149.4(6) . . . . ?
C21 C15 C16 C17 -85.8(7) . . . . ?
C15 C16 C17 C18 60.1(11) . . . . ?
C16 C17 C18 C19 -56.5(15) . . . . ?
C17 C18 C19 C20 80.2(13) . . . . ?
C18 C19 C20 C21 -80.1(11) . . . . ?
C19 C20 C21 C22 141.6(9) . . . . ?
C19 C20 C21 C15 17.2(13) . . . . ?
N3 C15 C21 C20 -172.9(7) . . . . ?
C16 C15 C21 C20 60.5(9) . . . . ?
N3 C15 C21 C22 65.5(7) . . . . ?
C16 C15 C21 C22 -61.1(7) . . . . ?
C20 C21 C22 O3 -45.4(10) . . . . ?
C15 C21 C22 O3 80.3(9) . . . . ?
C20 C21 C22 N4 134.4(7) . . . . ?
C15 C21 C22 N4 -100.0(7) . . . . ?
N4 C23 C24 C25 159.2(9) . . . . ?
C29 C23 C24 C25 34.6(12) . . . . ?
C23 C24 C25 C26 -90.0(12) . . . . ?
C24 C25 C26 C27 73.8(12) . . . . ?
C25 C26 C27 C28 -53.3(14) . . . . ?
C26 C27 C28 C29 71.5(12) . . . . ?
C27 C28 C29 C30 147.3(7) . . . . ?
C27 C28 C29 C23 -90.3(8) . . . . ?
N4 C23 C29 C28 -77.9(7) . . . . ?
C24 C23 C29 C28 44.7(8) . . . . ?
N4 C23 C29 C30 47.0(7) . . . . ?
C24 C23 C29 C30 169.6(6) . . . . ?
C28 C29 C30 O4 20.9(10) . . . . ?
C23 C29 C30 O4 -105.0(8) . . . . ?
C28 C29 C30 N5 -162.3(6) . . . . ?
C23 C29 C30 N5 71.8(7) . . . . ?
C35 C31 C32 N6 -4.0(12) . . . . ?
N5 C31 C32 N6 177.5(7) . . . . ?
N6 C33 C34 C35 -0.4(19) . . . . ?
C33 C34 C35 C31 -2.0(18) . . . . ?
C32 C31 C35 C34 4.1(14) . . . . ?
N5 C31 C35 C34 -177.4(9) . . . . ?
C2 C1 N1 C5 0.2(12) . . . . ?
C2 C1 N1 Ag1 -175.0(6) . . . . ?
C4 C5 N1 C1 0.1(14) . . . . ?
C4 C5 N1 Ag1 175.3(7) . . . . ?
O1 C6 N2 C7 -3.8(11) . . . . ?
C2 C6 N2 C7 174.2(5) . . . . ?
C8 C7 N2 C6 123.7(7) . . . . ?
C13 C7 N2 C6 -109.8(7) . . . . ?
O2 C14 N3 C15 3.0(9) . . . . ?
C13 C14 N3 C15 -177.6(5) . . . . ?
C16 C15 N3 C14 -90.5(7) . . . . ?
C21 C15 N3 C14 140.9(6) . . . . ?
O3 C22 N4 C23 4.8(12) . . . . ?
C21 C22 N4 C23 -175.0(5) . . . . ?
C24 C23 N4 C22 115.6(8) . . . . ?
C29 C23 N4 C22 -118.9(7) . . . . ?
O4 C30 N5 C31 4.6(11) . . . . ?
C29 C30 N5 C31 -172.2(6) . . . . ?
C32 C31 N5 C30 2.7(11) . . . . ?
C35 C31 N5 C30 -175.7(8) . . . . ?
C34 C33 N6 C32 0.6(15) . . . . ?
C34 C33 N6 Ag1 -178.1(9) . . . 4_556 ?
C31 C32 N6 C33 1.7(12) . . . . ?
C31 C32 N6 Ag1 -179.5(5) . . . 4_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4N O1 0.87 2.03 2.892(7) 169.8 .
N2 H2N O2 0.87 2.14 2.932(6) 150.3 4_456

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.071



