# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_moc40
_database_code_depnum_ccdc_archive 'CCDC 2220146'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun' 'University of Ljubljana'
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 Cl4 Cu2 N6 O8'
_chemical_formula_sum            'C26 H22 Cl4 Cu2 N6 O8'
_chemical_formula_weight         815.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 Cl2 C13 N11 N3 O4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7916(6)
_cell_length_b                   8.9848(6)
_cell_length_c                   11.9955(7)
_cell_angle_alpha                104.394(6)
_cell_angle_beta                 106.396(6)
_cell_angle_gamma                104.368(6)
_cell_volume                     733.10(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2534
_cell_measurement_temperature    149.5(8)
_cell_measurement_theta_max      29.9110
_cell_measurement_theta_min      2.8940
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.491
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.5(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  90.00   1.00    2.32    --   14.21  37.00  60.00   87
  2  ω    -59.00  39.00   1.00    2.32    --   14.21 -57.00 -90.00   98
  3  ω    -10.00  88.00   1.00    2.32    --   14.21  57.00 150.00   98
  4  ω    -40.00  16.00   1.00    2.32    --  -14.52 -77.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0372532000
_diffrn_orient_matrix_UB_12      -0.0613521000
_diffrn_orient_matrix_UB_13      -0.0209742000
_diffrn_orient_matrix_UB_21      0.0876919000
_diffrn_orient_matrix_UB_22      0.0439285000
_diffrn_orient_matrix_UB_23      0.0504862000
_diffrn_orient_matrix_UB_31      -0.0335274000
_diffrn_orient_matrix_UB_32      -0.0428019000
_diffrn_orient_matrix_UB_33      0.0362832000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2769
_reflns_number_total             3355
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+0.1293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C12A(H12A), C9A(H9A), C2A(H2A), C11A(H11A)
2.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C20A(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21380(4) 0.48611(4) 0.49641(3) 0.01471(10) Uani 1 1 d . . . . .
Cl2 Cl 0.15548(9) 0.68994(8) 0.61780(5) 0.01671(15) Uani 1 1 d . . . . .
Cl1 Cl 0.26351(10) 0.62601(8) 0.37241(6) 0.02183(16) Uani 1 1 d . . . . .
O19A O 0.1043(3) -0.0330(2) 0.83837(16) 0.0215(4) Uani 1 1 d . . . . .
O18A O 0.4227(3) 0.0525(3) 0.89085(17) 0.0286(5) Uani 1 1 d . . . . .
O15A O 0.2395(3) 0.5361(2) 0.96600(16) 0.0246(5) Uani 1 1 d . . . . .
N7A N 0.2802(3) 0.2975(3) 0.40727(18) 0.0145(5) Uani 1 1 d . . . . .
N1A N 0.2323(3) 0.3636(3) 0.61891(18) 0.0143(4) Uani 1 1 d . . . . .
O14A O 0.2588(3) 0.3107(3) 1.00803(17) 0.0346(5) Uani 1 1 d . . . . .
N10A N 0.3335(3) 0.0108(3) 0.2940(2) 0.0243(5) Uani 1 1 d . . . . .
C5A C 0.2478(4) 0.1115(3) 0.6450(2) 0.0173(6) Uani 1 1 d . . . . .
H5A H 0.252604 0.007822 0.612647 0.021 Uiso 1 1 calc R U . . .
C6A C 0.2454(3) 0.2140(3) 0.5761(2) 0.0147(5) Uani 1 1 d . . . . .
C8A C 0.2698(3) 0.1771(3) 0.4557(2) 0.0156(5) Uani 1 1 d . . . . .
C12A C 0.3222(3) 0.2774(3) 0.3060(2) 0.0177(6) Uani 1 1 d . . . . .
H12A H 0.331376 0.359042 0.270846 0.021 Uiso 1 1 calc R U . . .
C4A C 0.2431(3) 0.1641(3) 0.7622(2) 0.0163(6) Uani 1 1 d . . . . .
C9A C 0.2910(4) 0.0327(3) 0.3958(2) 0.0208(6) Uani 1 1 d . . . . .
H9A H 0.274959 -0.051772 0.427877 0.025 Uiso 1 1 calc R U . . .
C17A C 0.2696(4) 0.0573(3) 0.8404(2) 0.0187(6) Uani 1 1 d . . . . .
C2A C 0.2257(4) 0.4137(3) 0.7315(2) 0.0169(6) Uani 1 1 d . . . . .
H2A H 0.214815 0.515765 0.760220 0.020 Uiso 1 1 calc R U . . .
C11A C 0.3525(4) 0.1359(3) 0.2523(2) 0.0218(6) Uani 1 1 d . . . . .
H11A H 0.387924 0.127730 0.183790 0.026 Uiso 1 1 calc R U . . .
C3A C 0.2345(3) 0.3193(3) 0.8077(2) 0.0152(5) Uani 1 1 d . . . . .
C13A C 0.2442(4) 0.3858(3) 0.9375(2) 0.0185(6) Uani 1 1 d . . . . .
C16A C 0.2499(4) 0.6086(4) 1.0917(2) 0.0264(7) Uani 1 1 d . . . . .
H16A H 0.137387 0.549916 1.101587 0.040 Uiso 1 1 calc R U . . .
H16B H 0.259092 0.720955 1.106988 0.040 Uiso 1 1 calc R U . . .
H16C H 0.360023 0.602876 1.149266 0.040 Uiso 1 1 calc R U . . .
C20A C 0.1176(4) -0.1421(4) 0.9095(3) 0.0263(7) Uani 1 1 d . . . . .
H20A H 0.087333 -0.250920 0.854738 0.039 Uiso 1 1 calc R U . . .
H20B H 0.029584 -0.142039 0.951584 0.039 Uiso 1 1 calc R U . . .
H20C H 0.244790 -0.105341 0.969002 0.039 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
Cu1 Cl2 2.2674(7) . ?
Cu1 Cl2 2.6638(8) 2_566 ?
Cu1 Cl1 2.2260(7) . ?
Cu1 N7A 2.032(2) . ?
Cu1 N1A 2.038(2) . ?
O19A C17A 1.331(3) . ?
O19A C20A 1.455(3) . ?
O18A C17A 1.193(3) . ?
O15A C13A 1.321(3) . ?
O15A C16A 1.456(3) . ?
N7A C8A 1.345(3) . ?
N7A C12A 1.327(3) . ?
N1A C6A 1.355(3) . ?
N1A C2A 1.333(3) . ?
O14A C13A 1.204(3) . ?
N10A C9A 1.335(3) . ?
N10A C11A 1.331(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.382(3) . ?
C5A C4A 1.382(3) . ?
C6A C8A 1.477(3) . ?
C8A C9A 1.392(4) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.384(4) . ?
C4A C17A 1.509(4) . ?
C4A C3A 1.391(4) . ?
C9A H9A 0.9300 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.393(3) . ?
C11A H11A 0.9300 . ?
C3A C13A 1.495(3) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cu1 Cl2 92.39(2) . 2_566 ?
Cl1 Cu1 Cl2 92.30(3) . . ?
Cl1 Cu1 Cl2 101.98(3) . 2_566 ?
N7A Cu1 Cl2 172.80(6) . . ?
N7A Cu1 Cl2 90.17(6) . 2_566 ?
N7A Cu1 Cl1 93.76(6) . . ?
N7A Cu1 N1A 79.90(8) . . ?
N1A Cu1 Cl2 93.38(6) . . ?
N1A Cu1 Cl2 89.63(6) . 2_566 ?
N1A Cu1 Cl1 166.85(6) . . ?
Cu1 Cl2 Cu1 87.61(2) . 2_566 ?
C17A O19A C20A 115.2(2) . . ?
C13A O15A C16A 115.2(2) . . ?
C8A N7A Cu1 114.28(15) . . ?
C12A N7A Cu1 127.75(18) . . ?
C12A N7A C8A 117.9(2) . . ?
C6A N1A Cu1 114.51(15) . . ?
C2A N1A Cu1 126.66(18) . . ?
C2A N1A C6A 118.8(2) . . ?
C11A N10A C9A 115.6(2) . . ?
C6A C5A H5A 120.2 . . ?
C6A C5A C4A 119.5(2) . . ?
C4A C5A H5A 120.2 . . ?
N1A C6A C5A 121.7(2) . . ?
N1A C6A C8A 114.3(2) . . ?
C5A C6A C8A 123.9(2) . . ?
N7A C8A C6A 115.5(2) . . ?
N7A C8A C9A 120.2(2) . . ?
C9A C8A C6A 124.2(2) . . ?
N7A C12A H12A 119.8 . . ?
N7A C12A C11A 120.4(3) . . ?
C11A C12A H12A 119.8 . . ?
C5A C4A C17A 117.9(2) . . ?
C5A C4A C3A 118.9(2) . . ?
C3A C4A C17A 122.8(2) . . ?
N10A C9A C8A 122.5(3) . . ?
N10A C9A H9A 118.8 . . ?
C8A C9A H9A 118.8 . . ?
O19A C17A C4A 111.9(2) . . ?
O18A C17A O19A 126.3(2) . . ?
O18A C17A C4A 121.7(2) . . ?
N1A C2A H2A 118.7 . . ?
N1A C2A C3A 122.6(2) . . ?
C3A C2A H2A 118.7 . . ?
N10A C11A C12A 123.2(2) . . ?
N10A C11A H11A 118.4 . . ?
C12A C11A H11A 118.4 . . ?
C4A C3A C2A 118.4(2) . . ?
C4A C3A C13A 120.6(2) . . ?
C2A C3A C13A 121.0(2) . . ?
O15A C13A C3A 112.4(2) . . ?
O14A C13A O15A 124.4(2) . . ?
O14A C13A C3A 123.2(3) . . ?
O15A C16A H16A 109.5 . . ?
O15A C16A H16B 109.5 . . ?
O15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O19A C20A H20A 109.5 . . ?
O19A C20A H20B 109.5 . . ?
O19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N7A C8A C6A -10.1(3) . . . . ?
Cu1 N7A C8A C9A 172.89(19) . . . . ?
Cu1 N7A C12A C11A -175.85(19) . . . . ?
Cu1 N1A C6A C5A -176.16(19) . . . . ?
Cu1 N1A C6A C8A 7.8(3) . . . . ?
Cu1 N1A C2A C3A 178.24(19) . . . . ?
N7A C8A C9A N10A 4.2(4) . . . . ?
N7A C12A C11A N10A 3.1(4) . . . . ?
N1A C6A C8A N7A 1.5(3) . . . . ?
N1A C6A C8A C9A 178.4(2) . . . . ?
N1A C2A C3A C4A -2.6(4) . . . . ?
N1A C2A C3A C13A 174.5(2) . . . . ?
C5A C6A C8A N7A -174.4(2) . . . . ?
C5A C6A C8A C9A 2.5(4) . . . . ?
C5A C4A C17A O19A -99.5(3) . . . . ?
C5A C4A C17A O18A 76.8(3) . . . . ?
C5A C4A C3A C2A 1.8(4) . . . . ?
C5A C4A C3A C13A -175.3(2) . . . . ?
C6A N1A C2A C3A 1.0(4) . . . . ?
C6A C5A C4A C17A -172.8(2) . . . . ?
C6A C5A C4A C3A 0.5(4) . . . . ?
C6A C8A C9A N10A -172.5(2) . . . . ?
C8A N7A C12A C11A 0.5(4) . . . . ?
C12A N7A C8A C6A 173.0(2) . . . . ?
C12A N7A C8A C9A -4.0(4) . . . . ?
C4A C5A C6A N1A -2.2(4) . . . . ?
C4A C5A C6A C8A 173.5(2) . . . . ?
C4A C3A C13A O15A 178.2(2) . . . . ?
C4A C3A C13A O14A -0.3(4) . . . . ?
C9A N10A C11A C12A -2.9(4) . . . . ?
C17A C4A C3A C2A 174.7(2) . . . . ?
C17A C4A C3A C13A -2.3(4) . . . . ?
C2A N1A C6A C5A 1.4(4) . . . . ?
C2A N1A C6A C8A -174.6(2) . . . . ?
C2A C3A C13A O15A 1.2(3) . . . . ?
C2A C3A C13A O14A -177.3(3) . . . . ?
C11A N10A C9A C8A -0.7(4) . . . . ?
C3A C4A C17A O19A 87.5(3) . . . . ?
C3A C4A C17A O18A -96.2(3) . . . . ?
C16A O15A C13A O14A -1.1(4) . . . . ?
C16A O15A C13A C3A -179.6(2) . . . . ?
C20A O19A C17A O18A 2.5(4) . . . . ?
C20A O19A C17A C4A 178.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.738
####################################################################### 
# 
# 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_moc93sol1
_database_code_depnum_ccdc_archive 'CCDC 2220147'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun' 'University of Ljubljana'
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Cu F3 N6 O12 S, H2 O'
_chemical_formula_sum            'C27 H26 Cu F3 N6 O13 S'
_chemical_formula_weight         795.14
_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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2856(3)
_cell_length_b                   12.1191(5)
_cell_length_c                   19.2393(6)
_cell_angle_alpha                82.105(3)
_cell_angle_beta                 86.220(3)
_cell_angle_gamma                77.071(3)
_cell_volume                     1863.83(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      29.2120
_cell_measurement_theta_min      3.1880
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light blue'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14431
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.459
_diffrn_reflns_theta_min         2.581
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  20.00   1.00   14.72    --  -11.01  77.00 120.00   64
  2  ω    -34.00  56.00   1.00   14.72    --  -11.01  37.00   0.00   90
  3  ω    -13.00  25.00   1.00   14.72    --  -11.01 -99.00   0.00   38
  4  ω    -35.00  52.00   1.00   14.72    --  -11.01  57.00-120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0423338000
_diffrn_orient_matrix_UB_12      0.0343808000
_diffrn_orient_matrix_UB_13      0.0157868000
_diffrn_orient_matrix_UB_21      -0.0763988000
_diffrn_orient_matrix_UB_22      0.0289814000
_diffrn_orient_matrix_UB_23      0.0142310000
_diffrn_orient_matrix_UB_31      0.0097957000
_diffrn_orient_matrix_UB_32      -0.0405244000
_diffrn_orient_matrix_UB_33      0.0305848000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7132
_reflns_number_total             8653
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         8653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+0.8339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Rotating group:
 O1C(H1CA,H1CB)
2.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C5A(H5A), C2B(H2B), C12A(H12A), C12B(H12B), C9B(H9B), C5B(H5B),
 C11B(H11B), C9A(H9A), C11A(H11A)
2.d Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C16A(H16A,H16B,H16C), C20B(H20D,H20E,H20F), C16B(H16D,
 H16E,H16F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52379(3) 0.65781(2) 0.71416(2) 0.01636(7) Uani 1 1 d . . . . .
S2D S 0.21707(7) 0.51496(5) 0.67237(3) 0.02415(12) Uani 1 1 d . . . . .
O1C O 0.37135(18) 0.78467(11) 0.75547(7) 0.0179(3) Uani 1 1 d . . . . .
H1CA H 0.404204 0.792029 0.796289 0.027 Uiso 1 1 d R U . . .
H1CB H 0.274374 0.768781 0.765120 0.027 Uiso 1 1 d R U . . .
O15A O 0.13660(19) 1.02077(12) 0.55671(8) 0.0256(3) Uani 1 1 d . . . . .
O14A O 0.2962(2) 1.06339(13) 0.46242(8) 0.0282(4) Uani 1 1 d . . . . .
O19A O 0.5878(2) 0.88682(13) 0.37379(8) 0.0291(4) Uani 1 1 d . . . . .
O1D O 0.28682(19) 0.57483(13) 0.71928(8) 0.0263(3) Uani 1 1 d . . . . .
O19B O 0.8579(2) 0.26998(13) 0.98507(8) 0.0300(4) Uani 1 1 d . . . . .
O14B O 0.5049(2) 0.33201(14) 1.01159(8) 0.0316(4) Uani 1 1 d . . . . .
O18B O 0.8403(2) 0.41908(14) 1.04472(8) 0.0315(4) Uani 1 1 d . . . . .
N1A N 0.4771(2) 0.72926(13) 0.61556(8) 0.0157(3) Uani 1 1 d . . . . .
O15B O 0.3776(2) 0.33567(14) 0.91153(8) 0.0306(4) Uani 1 1 d . . . . .
N1B N 0.6045(2) 0.57623(14) 0.80824(8) 0.0166(3) Uani 1 1 d . . . . .
O4D O 0.3271(2) 0.47784(17) 0.61547(9) 0.0398(4) Uani 1 1 d . . . . .
N7A N 0.6526(2) 0.53003(14) 0.66228(9) 0.0183(4) Uani 1 1 d . . . . .
N7B N 0.7430(2) 0.73285(14) 0.73081(9) 0.0183(4) Uani 1 1 d . . . . .
F6D F 0.1509(2) 0.31185(13) 0.69298(10) 0.0577(5) Uani 1 1 d . . . . .
F8D F 0.3536(3) 0.32995(13) 0.75138(10) 0.0634(5) Uani 1 1 d . . . . .
O3D O 0.0489(2) 0.56428(16) 0.65532(10) 0.0414(5) Uani 1 1 d . . . . .
O18A O 0.3188(2) 0.88778(16) 0.36699(8) 0.0391(4) Uani 1 1 d . . . . .
N10B N 1.0400(2) 0.78020(15) 0.76301(9) 0.0230(4) Uani 1 1 d . . . . .
F7D F 0.1046(3) 0.40337(16) 0.78353(10) 0.0721(6) Uani 1 1 d . . . . .
C8B C 0.8275(3) 0.67567(17) 0.78691(10) 0.0168(4) Uani 1 1 d . . . . .
C6B C 0.7497(3) 0.58933(17) 0.83009(10) 0.0169(4) Uani 1 1 d . . . . .
C6A C 0.5606(2) 0.66936(17) 0.56504(10) 0.0173(4) Uani 1 1 d . . . . .
C3A C 0.3616(2) 0.87939(17) 0.52747(10) 0.0172(4) Uani 1 1 d . . . . .
C2A C 0.3790(2) 0.83080(16) 0.59668(10) 0.0167(4) Uani 1 1 d . . . . .
H2A H 0.319687 0.870723 0.631547 0.020 Uiso 1 1 calc R U . . .
C4B C 0.7378(3) 0.44813(17) 0.92927(10) 0.0190(4) Uani 1 1 d . . . . .
C5A C 0.5518(3) 0.71309(17) 0.49446(10) 0.0194(4) Uani 1 1 d . . . . .
H5A H 0.611285 0.671235 0.460466 0.023 Uiso 1 1 calc R U . . .
N10A N 0.8087(3) 0.36808(17) 0.57628(10) 0.0382(5) Uani 1 1 d . . . . .
C13A C 0.2621(3) 0.99793(18) 0.51079(11) 0.0207(4) Uani 1 1 d . . . . .
C2B C 0.5246(3) 0.50325(17) 0.84625(10) 0.0194(4) Uani 1 1 d . . . . .
H2B H 0.423071 0.496598 0.831319 0.023 Uiso 1 1 calc R U . . .
C4A C 0.4530(3) 0.81994(17) 0.47552(10) 0.0180(4) Uani 1 1 d . . . . .
C12A C 0.7259(3) 0.42470(18) 0.68880(11) 0.0250(5) Uani 1 1 d . . . . .
H12A H 0.726369 0.404746 0.737228 0.030 Uiso 1 1 calc R U . . .
C3B C 0.5867(3) 0.43700(17) 0.90704(10) 0.0184(4) Uani 1 1 d . . . . .
C17A C 0.4423(3) 0.86918(18) 0.39889(11) 0.0226(5) Uani 1 1 d . . . . .
C8A C 0.6558(3) 0.55489(17) 0.59188(10) 0.0188(4) Uani 1 1 d . . . . .
C12B C 0.8055(3) 0.81426(18) 0.69250(11) 0.0240(5) Uani 1 1 d . . . . .
H12B H 0.749823 0.855170 0.653413 0.029 Uiso 1 1 calc R U . . .
C9B C 0.9779(3) 0.69789(18) 0.80118(11) 0.0201(4) Uani 1 1 d . . . . .
H9B H 1.037339 0.654116 0.838506 0.024 Uiso 1 1 calc R U . . .
C5B C 0.8194(3) 0.52564(17) 0.89089(10) 0.0193(4) Uani 1 1 d . . . . .
H5B H 0.919620 0.535128 0.905532 0.023 Uiso 1 1 calc R U . . .
C13B C 0.4872(3) 0.36157(18) 0.94965(11) 0.0226(5) Uani 1 1 d . . . . .
C11B C 0.9519(3) 0.83947(19) 0.70963(12) 0.0265(5) Uani 1 1 d . . . . .
H11B H 0.989536 0.899449 0.683055 0.032 Uiso 1 1 calc R U . . .
C17B C 0.8164(3) 0.37780(19) 0.99418(11) 0.0227(5) Uani 1 1 d . . . . .
C9A C 0.7365(3) 0.47427(19) 0.54987(12) 0.0301(5) Uani 1 1 d . . . . .
H9A H 0.740732 0.494565 0.501487 0.036 Uiso 1 1 calc R U . . .
C11A C 0.8012(3) 0.3447(2) 0.64555(12) 0.0335(6) Uani 1 1 d . . . . .
H11A H 0.848546 0.271412 0.665873 0.040 Uiso 1 1 calc R U . . .
C20A C 0.5935(4) 0.9330(2) 0.29961(12) 0.0398(7) Uani 1 1 d . . . . .
H20A H 0.555423 0.884266 0.272060 0.060 Uiso 1 1 calc R U . . .
H20B H 0.705352 0.937115 0.285101 0.060 Uiso 1 1 calc R U . . .
H20C H 0.523552 1.008088 0.292957 0.060 Uiso 1 1 calc R U . . .
C16A C 0.0418(3) 1.13799(19) 0.54859(14) 0.0342(6) Uani 1 1 d . . . . .
H16A H 0.009022 1.159825 0.500840 0.051 Uiso 1 1 calc R U . . .
H16B H 0.108850 1.187491 0.560261 0.051 Uiso 1 1 calc R U . . .
H16C H -0.055061 1.144026 0.579299 0.051 Uiso 1 1 calc R U . . .
C20B C 0.9234(4) 0.1885(2) 1.04475(13) 0.0393(6) Uani 1 1 d . . . . .
H20D H 0.954649 0.113365 1.030769 0.059 Uiso 1 1 calc R U . . .
H20E H 0.840112 0.189623 1.081924 0.059 Uiso 1 1 calc R U . . .
H20F H 1.018730 0.208859 1.060916 0.059 Uiso 1 1 calc R U . . .
C5D C 0.2053(4) 0.3828(2) 0.72815(15) 0.0410(6) Uani 1 1 d . . . . .
C16B C 0.2701(4) 0.2669(3) 0.94840(16) 0.0550(9) Uani 1 1 d . . . . .
H16D H 0.192274 0.255890 0.916579 0.082 Uiso 1 1 calc R U . . .
H16E H 0.211311 0.304881 0.986160 0.082 Uiso 1 1 calc R U . . .
H16F H 0.335107 0.194184 0.967020 0.082 Uiso 1 1 calc R U . . .
O1W O 0.5034(3) 0.82799(16) 0.86681(9) 0.0398(4) Uani 1 1 d G . . . .
H1WA H 0.424057 0.880183 0.879116 0.060 Uiso 1 1 d G U . . .
H1WB H 0.582149 0.861739 0.854478 0.060 Uiso 1 1 d G 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
Cu1 O1C 1.9812(14) . ?
Cu1 O1D 2.3889(16) . ?
Cu1 N1A 1.9983(15) . ?
Cu1 N1B 2.0182(16) . ?
Cu1 N7A 2.0195(17) . ?
Cu1 N7B 2.2641(17) . ?
S2D O1D 1.4530(16) . ?
S2D O4D 1.4324(17) . ?
S2D O3D 1.4282(17) . ?
S2D C5D 1.820(3) . ?
O1C H1CA 0.8702 . ?
O1C H1CB 0.8700 . ?
O15A C13A 1.325(3) . ?
O15A C16A 1.454(3) . ?
O14A C13A 1.199(3) . ?
O19A C17A 1.320(3) . ?
O19A C20A 1.461(3) . ?
O19B C17B 1.308(3) . ?
O19B C20B 1.456(3) . ?
O14B C13B 1.205(2) . ?
O18B C17B 1.199(3) . ?
N1A C6A 1.353(3) . ?
N1A C2A 1.333(2) . ?
O15B C13B 1.319(3) . ?
O15B C16B 1.441(3) . ?
N1B C6B 1.349(3) . ?
N1B C2B 1.333(3) . ?
N7A C12A 1.332(3) . ?
N7A C8A 1.346(3) . ?
N7B C8B 1.346(2) . ?
N7B C12B 1.327(3) . ?
F6D C5D 1.332(3) . ?
F8D C5D 1.327(3) . ?
O18A C17A 1.190(3) . ?
N10B C9B 1.334(3) . ?
N10B C11B 1.329(3) . ?
F7D C5D 1.325(3) . ?
C8B C6B 1.481(3) . ?
C8B C9B 1.384(3) . ?
C6B C5B 1.392(3) . ?
C6A C5A 1.389(3) . ?
C6A C8A 1.477(3) . ?
C3A C2A 1.383(3) . ?
C3A C13A 1.491(3) . ?
C3A C4A 1.395(3) . ?
C2A H2A 0.9300 . ?
C4B C3B 1.389(3) . ?
C4B C5B 1.383(3) . ?
C4B C17B 1.509(3) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.384(3) . ?
N10A C9A 1.337(3) . ?
N10A C11A 1.324(3) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.383(3) . ?
C4A C17A 1.513(3) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.380(3) . ?
C3B C13B 1.493(3) . ?
C8A C9A 1.382(3) . ?
C12B H12B 0.9300 . ?
C12B C11B 1.386(3) . ?
C9B H9B 0.9300 . ?
C5B H5B 0.9300 . ?
C11B H11B 0.9300 . ?
C9A H9A 0.9300 . ?
C11A H11A 0.9300 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8498 . ?

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
O1C Cu1 O1D 84.90(6) . . ?
O1C Cu1 N1A 93.39(6) . . ?
O1C Cu1 N1B 93.70(6) . . ?
O1C Cu1 N7A 171.64(6) . . ?
O1C Cu1 N7B 90.49(6) . . ?
N1A Cu1 O1D 90.90(6) . . ?
N1A Cu1 N1B 171.63(7) . . ?
N1A Cu1 N7A 80.63(7) . . ?
N1A Cu1 N7B 98.69(6) . . ?
N1B Cu1 O1D 94.16(6) . . ?
N1B Cu1 N7A 92.75(7) . . ?
N1B Cu1 N7B 76.81(6) . . ?
N7A Cu1 O1D 89.33(6) . . ?
N7A Cu1 N7B 96.16(7) . . ?
N7B Cu1 O1D 169.60(5) . . ?
O1D S2D C5D 101.55(11) . . ?
O4D S2D O1D 114.11(10) . . ?
O4D S2D C5D 103.61(12) . . ?
O3D S2D O1D 114.80(10) . . ?
O3D S2D O4D 116.30(11) . . ?
O3D S2D C5D 103.89(13) . . ?
Cu1 O1C H1CA 110.7 . . ?
Cu1 O1C H1CB 110.6 . . ?
H1CA O1C H1CB 103.3 . . ?
C13A O15A C16A 115.32(18) . . ?
C17A O19A C20A 115.34(19) . . ?
S2D O1D Cu1 134.95(9) . . ?
C17B O19B C20B 117.47(18) . . ?
C6A N1A Cu1 115.32(13) . . ?
C2A N1A Cu1 125.65(13) . . ?
C2A N1A C6A 118.95(17) . . ?
C13B O15B C16B 116.09(19) . . ?
C6B N1B Cu1 118.77(13) . . ?
C2B N1B Cu1 121.46(13) . . ?
C2B N1B C6B 119.55(16) . . ?
C12A N7A Cu1 128.20(15) . . ?
C12A N7A C8A 117.25(18) . . ?
C8A N7A Cu1 114.46(13) . . ?
C8B N7B Cu1 111.08(13) . . ?
C12B N7B Cu1 131.23(14) . . ?
C12B N7B C8B 117.45(18) . . ?
C11B N10B C9B 116.91(19) . . ?
N7B C8B C6B 115.71(18) . . ?
N7B C8B C9B 120.50(19) . . ?
C9B C8B C6B 123.78(18) . . ?
N1B C6B C8B 116.50(16) . . ?
N1B C6B C5B 120.94(18) . . ?
C5B C6B C8B 122.55(18) . . ?
N1A C6A C5A 121.65(18) . . ?
N1A C6A C8A 114.06(17) . . ?
C5A C6A C8A 124.28(18) . . ?
C2A C3A C13A 119.76(18) . . ?
C2A C3A C4A 118.29(18) . . ?
C4A C3A C13A 121.58(18) . . ?
N1A C2A C3A 122.84(18) . . ?
N1A C2A H2A 118.6 . . ?
C3A C2A H2A 118.6 . . ?
C3B C4B C17B 121.96(19) . . ?
C5B C4B C3B 119.30(18) . . ?
C5B C4B C17B 118.73(18) . . ?
C6A C5A H5A 120.5 . . ?
C4A C5A C6A 118.94(19) . . ?
C4A C5A H5A 120.5 . . ?
C11A N10A C9A 116.1(2) . . ?
O15A C13A C3A 111.43(18) . . ?
O14A C13A O15A 125.5(2) . . ?
O14A C13A C3A 123.1(2) . . ?
N1B C2B H2B 118.7 . . ?
N1B C2B C3B 122.59(19) . . ?
C3B C2B H2B 118.7 . . ?
C3A C4A C17A 121.03(18) . . ?
C5A C4A C3A 119.26(18) . . ?
C5A C4A C17A 119.70(18) . . ?
N7A C12A H12A 119.5 . . ?
N7A C12A C11A 121.0(2) . . ?
C11A C12A H12A 119.5 . . ?
C4B C3B C13B 121.35(18) . . ?
C2B C3B C4B 118.34(19) . . ?
C2B C3B C13B 120.19(19) . . ?
O19A C17A C4A 110.27(18) . . ?
O18A C17A O19A 126.14(19) . . ?
O18A C17A C4A 123.6(2) . . ?
N7A C8A C6A 115.06(17) . . ?
N7A C8A C9A 120.52(19) . . ?
C9A C8A C6A 124.34(19) . . ?
N7B C12B H12B 119.4 . . ?
N7B C12B C11B 121.29(19) . . ?
C11B C12B H12B 119.4 . . ?
N10B C9B C8B 121.97(19) . . ?
N10B C9B H9B 119.0 . . ?
C8B C9B H9B 119.0 . . ?
C6B C5B H5B 120.4 . . ?
C4B C5B C6B 119.25(19) . . ?
C4B C5B H5B 120.4 . . ?
O14B C13B O15B 125.6(2) . . ?
O14B C13B C3B 122.7(2) . . ?
O15B C13B C3B 111.60(17) . . ?
N10B C11B C12B 121.7(2) . . ?
N10B C11B H11B 119.1 . . ?
C12B C11B H11B 119.1 . . ?
O19B C17B C4B 110.16(18) . . ?
O18B C17B O19B 126.91(19) . . ?
O18B C17B C4B 122.9(2) . . ?
N10A C9A C8A 122.4(2) . . ?
N10A C9A H9A 118.8 . . ?
C8A C9A H9A 118.8 . . ?
N10A C11A C12A 122.7(2) . . ?
N10A C11A H11A 118.7 . . ?
C12A C11A H11A 118.7 . . ?
O19A C20A H20A 109.5 . . ?
O19A C20A H20B 109.5 . . ?
O19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O15A C16A H16A 109.5 . . ?
O15A C16A H16B 109.5 . . ?
O15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O19B C20B H20D 109.5 . . ?
O19B C20B H20E 109.5 . . ?
O19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
F6D C5D S2D 111.0(2) . . ?
F8D C5D S2D 110.6(2) . . ?
F8D C5D F6D 107.8(2) . . ?
F7D C5D S2D 110.74(19) . . ?
F7D C5D F6D 108.7(2) . . ?
F7D C5D F8D 107.8(2) . . ?
O15B C16B H16D 109.5 . . ?
O15B C16B H16E 109.5 . . ?
O15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1A C6A C5A -174.24(15) . . . . ?
Cu1 N1A C6A C8A 7.2(2) . . . . ?
Cu1 N1A C2A C3A 174.94(15) . . . . ?
Cu1 N1B C6B C8B 8.0(2) . . . . ?
Cu1 N1B C6B C5B -173.12(15) . . . . ?
Cu1 N1B C2B C3B 172.76(15) . . . . ?
Cu1 N7A C12A C11A 176.03(18) . . . . ?
Cu1 N7A C8A C6A -1.8(2) . . . . ?
Cu1 N7A C8A C9A -178.58(18) . . . . ?
Cu1 N7B C8B C6B -7.8(2) . . . . ?
Cu1 N7B C8B C9B 171.64(15) . . . . ?
Cu1 N7B C12B C11B -173.76(16) . . . . ?
O1D S2D C5D F6D -176.84(19) . . . . ?
O1D S2D C5D F8D -57.2(2) . . . . ?
O1D S2D C5D F7D 62.2(2) . . . . ?
N1A C6A C5A C4A -1.0(3) . . . . ?
N1A C6A C8A N7A -3.5(3) . . . . ?
N1A C6A C8A C9A 173.1(2) . . . . ?
N1B C6B C5B C4B -0.1(3) . . . . ?
N1B C2B C3B C4B 0.5(3) . . . . ?
N1B C2B C3B C13B 176.53(19) . . . . ?
O4D S2D O1D Cu1 13.76(17) . . . . ?
O4D S2D C5D F6D -58.2(2) . . . . ?
O4D S2D C5D F8D 61.4(2) . . . . ?
O4D S2D C5D F7D -179.16(19) . . . . ?
N7A C12A C11A N10A 1.7(4) . . . . ?
N7A C8A C9A N10A 2.6(4) . . . . ?
N7B C8B C6B N1B 0.8(3) . . . . ?
N7B C8B C6B C5B -178.06(19) . . . . ?
N7B C8B C9B N10B 3.9(3) . . . . ?
N7B C12B C11B N10B 3.1(4) . . . . ?
O3D S2D O1D Cu1 -124.10(14) . . . . ?
O3D S2D C5D F6D 63.7(2) . . . . ?
O3D S2D C5D F8D -176.67(18) . . . . ?
O3D S2D C5D F7D -57.2(2) . . . . ?
C8B N7B C12B C11B 0.0(3) . . . . ?
C8B C6B C5B C4B 178.72(19) . . . . ?
C6B N1B C2B C3B -1.8(3) . . . . ?
C6B C8B C9B N10B -176.67(19) . . . . ?
C6A N1A C2A C3A -1.6(3) . . . . ?
C6A C5A C4A C3A -1.8(3) . . . . ?
C6A C5A C4A C17A 179.79(19) . . . . ?
C6A C8A C9A N10A -173.9(2) . . . . ?
C3A C4A C17A O19A 116.9(2) . . . . ?
C3A C4A C17A O18A -63.5(3) . . . . ?
C2A N1A C6A C5A 2.7(3) . . . . ?
C2A N1A C6A C8A -175.87(18) . . . . ?
C2A C3A C13A O15A -33.3(3) . . . . ?
C2A C3A C13A O14A 145.3(2) . . . . ?
C2A C3A C4A C5A 2.7(3) . . . . ?
C2A C3A C4A C17A -178.83(19) . . . . ?
C4B C3B C13B O14B 20.9(3) . . . . ?
C4B C3B C13B O15B -160.95(19) . . . . ?
C5A C6A C8A N7A 177.98(19) . . . . ?
C5A C6A C8A C9A -5.4(3) . . . . ?
C5A C4A C17A O19A -64.7(3) . . . . ?
C5A C4A C17A O18A 114.9(3) . . . . ?
C13A C3A C2A N1A -174.22(19) . . . . ?
C13A C3A C4A C5A 175.77(19) . . . . ?
C13A C3A C4A C17A -5.8(3) . . . . ?
C2B N1B C6B C8B -177.32(18) . . . . ?
C2B N1B C6B C5B 1.6(3) . . . . ?
C2B C3B C13B O14B -155.0(2) . . . . ?
C2B C3B C13B O15B 23.2(3) . . . . ?
C4A C3A C2A N1A -1.1(3) . . . . ?
C4A C3A C13A O15A 153.78(19) . . . . ?
C4A C3A C13A O14A -27.6(3) . . . . ?
C12A N7A C8A C6A 174.96(19) . . . . ?
C12A N7A C8A C9A -1.8(3) . . . . ?
C3B C4B C5B C6B -1.2(3) . . . . ?
C3B C4B C17B O19B 65.8(3) . . . . ?
C3B C4B C17B O18B -116.6(3) . . . . ?
C8A N7A C12A C11A -0.2(3) . . . . ?
C8A C6A C5A C4A 177.4(2) . . . . ?
C12B N7B C8B C6B 177.26(18) . . . . ?
C12B N7B C8B C9B -3.3(3) . . . . ?
C9B N10B C11B C12B -2.5(3) . . . . ?
C9B C8B C6B N1B -178.59(19) . . . . ?
C9B C8B C6B C5B 2.5(3) . . . . ?
C5B C4B C3B C2B 1.0(3) . . . . ?
C5B C4B C3B C13B -174.99(19) . . . . ?
C5B C4B C17B O19B -114.0(2) . . . . ?
C5B C4B C17B O18B 63.5(3) . . . . ?
C11B N10B C9B C8B -0.9(3) . . . . ?
C17B C4B C3B C2B -178.9(2) . . . . ?
C17B C4B C3B C13B 5.2(3) . . . . ?
C17B C4B C5B C6B 178.68(19) . . . . ?
C9A N10A C11A C12A -1.0(4) . . . . ?
C11A N10A C9A C8A -1.1(4) . . . . ?
C20A O19A C17A O18A -0.3(3) . . . . ?
C20A O19A C17A C4A 179.21(18) . . . . ?
C16A O15A C13A O14A -4.1(3) . . . . ?
C16A O15A C13A C3A 174.43(18) . . . . ?
C20B O19B C17B O18B 7.5(4) . . . . ?
C20B O19B C17B C4B -175.1(2) . . . . ?
C5D S2D O1D Cu1 124.54(14) . . . . ?
C16B O15B C13B O14B 0.6(4) . . . . ?
C16B O15B C13B C3B -177.5(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.200 0.000 0.000 339.0 156.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.915
####################################################################### 
# 
# 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_moc221
_database_code_depnum_ccdc_archive 'CCDC 2220149'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun' 'University of Ljubljana'
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 Ag N6 O8, F6 P'
_chemical_formula_sum            'C26 H22 Ag F6 N6 O8 P'
_chemical_formula_weight         799.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag1 C10 H12 N3 O5 P1 F6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4731(4)
_cell_length_b                   11.7049(4)
_cell_length_c                   17.6092(8)
_cell_angle_alpha                97.285(4)
_cell_angle_beta                 96.617(4)
_cell_angle_gamma                102.781(4)
_cell_volume                     1473.58(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4345
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2780
_cell_measurement_theta_min      4.9680
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11043
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.736
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  54.00   1.00   37.13    --  -11.01  57.00  90.00   89
  2  ω    -35.00  54.00   1.00   37.13    --  -11.01  37.00-150.00   89
  3  ω    -15.00  24.00   1.00   37.13    --  -11.01 -99.00-150.00   39
  4  ω    -44.00  15.00   1.00   37.13    --  -11.01  77.00 -30.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0188392000
_diffrn_orient_matrix_UB_12      -0.0139636000
_diffrn_orient_matrix_UB_13      -0.0409525000
_diffrn_orient_matrix_UB_21      0.0965745000
_diffrn_orient_matrix_UB_22      0.0115097000
_diffrn_orient_matrix_UB_23      -0.0017464000
_diffrn_orient_matrix_UB_31      -0.0017828000
_diffrn_orient_matrix_UB_32      -0.0602624000
_diffrn_orient_matrix_UB_33      0.0024156000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5109
_reflns_number_total             6475
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+0.4125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(P1C) = Uanis(F7CB) = Uanis(F4CB) = Uanis(F6CB) = Uanis(F2CB) =
Uanis(F5CB) = Uanis(F3CB)
3. Others
 Sof(F3CB)=Sof(F5CB)=Sof(F6CB)=Sof(F2CB)=Sof(F4CB)=Sof(F7CB)=1-FVAR(1)
 Sof(F6CA)=Sof(F4CA)=Sof(F7CA)=Sof(F2CA)=Sof(F5CA)=Sof(F3CA)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C5B(H5B), C2A(H2A), C2B(H2B), C9A(H9A), C9B(H9B), C11A(H11A),
 C12B(H12B), C12A(H12A), C11B(H11B)
4.b Idealised Me refined as rotating group:
 C16B(H16A,H16B,H16C), C20A(H20A,H20B,H20C), C20B(H20D,H20E,H20F), C16A(H16D,
 H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.42334(3) 0.45051(2) 0.72064(2) 0.03704(9) Uani 1 1 d . . . . .
P1C P 0.29960(12) 0.09454(7) 0.28211(5) 0.03480(19) Uani 1 1 d . . . . .
O19A O -0.0554(3) 0.33223(16) 0.33675(10) 0.0274(4) Uani 1 1 d . . . . .
O19B O 0.6123(3) 0.89951(15) 1.04647(10) 0.0270(4) Uani 1 1 d . . . . .
O18A O 0.1887(3) 0.45701(16) 0.30363(11) 0.0294(4) Uani 1 1 d . . . . .
O14A O 0.0960(3) 0.64964(16) 0.40553(12) 0.0330(5) Uani 1 1 d . . . . .
O15B O 0.9561(3) 0.84052(17) 1.02357(11) 0.0309(4) Uani 1 1 d . . . . .
O18B O 0.6351(3) 0.75678(17) 1.11861(11) 0.0404(5) Uani 1 1 d . . . . .
O15A O 0.3653(3) 0.73966(17) 0.48118(14) 0.0410(5) Uani 1 1 d . . . . .
N1A N 0.3383(3) 0.44613(19) 0.58996(12) 0.0245(5) Uani 1 1 d . . . . .
O14B O 1.0529(3) 0.75062(19) 0.92147(12) 0.0413(5) Uani 1 1 d . . . . .
N1B N 0.5130(3) 0.55363(19) 0.84165(12) 0.0243(5) Uani 1 1 d . . . . .
N7B N 0.1534(3) 0.4185(2) 0.79222(13) 0.0302(5) Uani 1 1 d . . . . .
N7A N 0.3377(4) 0.2520(2) 0.66071(13) 0.0337(6) Uani 1 1 d . . . . .
N10A N 0.1653(3) 0.0242(2) 0.58443(14) 0.0354(6) Uani 1 1 d . . . . .
N10B N -0.0895(3) 0.3755(2) 0.90008(15) 0.0379(6) Uani 1 1 d . . . . .
F6CA F 0.3203(5) -0.0371(2) 0.25779(15) 0.0682(8) Uani 0.8587(17) 1 d . . P A 1
C4A C 0.1843(3) 0.4259(2) 0.43549(15) 0.0227(5) Uani 1 1 d . . . . .
F4CA F 0.3734(4) 0.1268(2) 0.20382(14) 0.0688(8) Uani 0.8587(17) 1 d . . P A 1
C6B C 0.3845(4) 0.5568(2) 0.88905(14) 0.0211(5) Uani 1 1 d . . . . .
C17B C 0.6216(4) 0.7907(2) 1.05752(15) 0.0239(6) Uani 1 1 d . . . . .
C5A C 0.1924(4) 0.3261(2) 0.46902(14) 0.0233(5) Uani 1 1 d . . . . .
H5A H 0.148737 0.250850 0.439844 0.028 Uiso 1 1 calc R U . . .
C17A C 0.1085(4) 0.4094(2) 0.35105(15) 0.0232(6) Uani 1 1 d . . . . .
C3A C 0.2533(3) 0.5371(2) 0.48094(15) 0.0226(5) Uani 1 1 d . . . . .
F7CA F 0.2936(5) 0.2293(2) 0.30450(16) 0.0749(9) Uani 0.8587(17) 1 d . . P A 1
C5B C 0.4200(4) 0.6354(2) 0.95806(15) 0.0232(5) Uani 1 1 d . . . . .
H5B H 0.326735 0.638173 0.988449 0.028 Uiso 1 1 calc R U . . .
C4B C 0.5946(4) 0.7094(2) 0.98137(14) 0.0212(5) Uani 1 1 d . . . . .
C6A C 0.2664(3) 0.3391(2) 0.54668(14) 0.0220(5) Uani 1 1 d . . . . .
C13A C 0.2284(4) 0.6472(2) 0.45053(16) 0.0266(6) Uani 1 1 d . . . . .
C2A C 0.3318(4) 0.5425(2) 0.55682(15) 0.0257(6) Uani 1 1 d . . . . .
H2A H 0.382662 0.616755 0.586379 0.031 Uiso 1 1 calc R U . . .
C8B C 0.1996(4) 0.4720(2) 0.86552(15) 0.0232(6) Uani 1 1 d . . . . .
C3B C 0.7325(4) 0.7013(2) 0.93512(15) 0.0226(5) Uani 1 1 d . . . . .
C8A C 0.2622(4) 0.2332(2) 0.58599(15) 0.0242(6) Uani 1 1 d . . . . .
F2CA F 0.2334(5) 0.0600(3) 0.35961(15) 0.0777(9) Uani 0.8587(17) 1 d . . P A 1
F5CA F 0.5075(4) 0.1298(3) 0.32612(18) 0.0767(8) Uani 0.8587(17) 1 d . . P A 1
C13B C 0.9307(4) 0.7665(2) 0.95747(15) 0.0265(6) Uani 1 1 d . . . . .
C2B C 0.6826(4) 0.6240(2) 0.86543(15) 0.0256(6) Uani 1 1 d . . . . .
H2B H 0.772567 0.620851 0.833371 0.031 Uiso 1 1 calc R U . . .
C9A C 0.1795(4) 0.1197(2) 0.54882(16) 0.0323(6) Uani 1 1 d . . . . .
H9A H 0.131406 0.108830 0.496598 0.039 Uiso 1 1 calc R U . . .
F3CA F 0.0989(4) 0.0594(3) 0.2363(2) 0.0957(11) Uani 0.8587(17) 1 d . . P A 1
C9B C 0.0797(4) 0.4478(2) 0.91869(17) 0.0321(6) Uani 1 1 d . . . . .
H9B H 0.118721 0.483662 0.969947 0.038 Uiso 1 1 calc R U . . .
C11A C 0.2361(4) 0.0445(3) 0.65852(17) 0.0346(7) Uani 1 1 d . . . . .
H11A H 0.227134 -0.018869 0.685982 0.042 Uiso 1 1 calc R U . . .
C16B C 1.1445(4) 0.9046(3) 1.05454(17) 0.0337(7) Uani 1 1 d . . . . .
H16A H 1.186250 0.963545 1.023104 0.051 Uiso 1 1 calc R U . . .
H16B H 1.223741 0.850237 1.054492 0.051 Uiso 1 1 calc R U . . .
H16C H 1.148543 0.942436 1.106573 0.051 Uiso 1 1 calc R U . . .
C12B C -0.0129(4) 0.3440(3) 0.77350(17) 0.0362(7) Uani 1 1 d . . . . .
H12B H -0.048909 0.303914 0.723044 0.043 Uiso 1 1 calc R U . . .
C12A C 0.3228(5) 0.1568(3) 0.69605(17) 0.0403(8) Uani 1 1 d . . . . .
H12A H 0.372807 0.166753 0.747990 0.048 Uiso 1 1 calc R U . . .
C20A C -0.1354(4) 0.2955(3) 0.25598(16) 0.0344(7) Uani 1 1 d . . . . .
H20A H -0.064183 0.247433 0.230706 0.052 Uiso 1 1 calc R U . . .
H20B H -0.134039 0.364318 0.231418 0.052 Uiso 1 1 calc R U . . .
H20C H -0.261000 0.250432 0.252304 0.052 Uiso 1 1 calc R U . . .
C11B C -0.1328(4) 0.3244(3) 0.82627(18) 0.0376(7) Uani 1 1 d . . . . .
H11B H -0.249193 0.273423 0.809894 0.045 Uiso 1 1 calc R U . . .
C20B C 0.6406(5) 0.9859(2) 1.11656(17) 0.0371(7) Uani 1 1 d . . . . .
H20D H 0.632259 1.061636 1.102909 0.056 Uiso 1 1 calc R U . . .
H20E H 0.760981 0.992661 1.145000 0.056 Uiso 1 1 calc R U . . .
H20F H 0.547085 0.960500 1.147976 0.056 Uiso 1 1 calc R U . . .
C16A C 0.3445(5) 0.8521(3) 0.4584(3) 0.0672(13) Uani 1 1 d . . . . .
H16D H 0.338263 0.846825 0.403260 0.101 Uiso 1 1 calc R U . . .
H16E H 0.448967 0.914334 0.483362 0.101 Uiso 1 1 calc R U . . .
H16F H 0.232630 0.869107 0.473549 0.101 Uiso 1 1 calc R U . . .
F3CB F 0.2110(19) 0.1223(10) 0.2004(7) 0.03480(19) Uani 0.1413(17) 1 d . . P A
2
F5CB F 0.373(2) 0.0827(11) 0.3666(7) 0.03480(19) Uani 0.1413(17) 1 d . . P A 2
F6CB F 0.1747(19) -0.0333(10) 0.2562(7) 0.03480(19) Uani 0.1413(17) 1 d . . P A
2
F2CB F 0.1130(16) 0.1306(10) 0.3129(7) 0.03480(19) Uani 0.1413(17) 1 d . . P A
2
F4CB F 0.4680(16) 0.0744(10) 0.2532(7) 0.03480(19) Uani 0.1413(17) 1 d . . P A
2
F7CB F 0.3985(19) 0.2255(12) 0.3121(8) 0.03480(19) Uani 0.1413(17) 1 d . . P A
2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1A 2.307(2) . ?
Ag1 N1B 2.260(2) . ?
Ag1 N7B 2.484(2) . ?
Ag1 N7A 2.342(2) . ?
P1C F6CA 1.592(2) . ?
P1C F4CA 1.601(2) . ?
P1C F7CA 1.589(2) . ?
P1C F2CA 1.574(2) . ?
P1C F5CA 1.595(3) . ?
P1C F3CA 1.560(3) . ?
P1C F3CB 1.615(12) . ?
P1C F5CB 1.560(12) . ?
P1C F6CB 1.558(12) . ?
P1C F2CB 1.671(11) . ?
P1C F4CB 1.465(11) . ?
P1C F7CB 1.542(14) . ?
O19A C17A 1.328(3) . ?
O19A C20A 1.449(3) . ?
O19B C17B 1.328(3) . ?
O19B C20B 1.456(3) . ?
O18A C17A 1.205(3) . ?
O14A C13A 1.202(3) . ?
O15B C13B 1.328(3) . ?
O15B C16B 1.447(3) . ?
O18B C17B 1.194(3) . ?
O15A C13A 1.320(3) . ?
O15A C16A 1.458(4) . ?
N1A C6A 1.344(3) . ?
N1A C2A 1.341(3) . ?
O14B C13B 1.204(3) . ?
N1B C6B 1.347(3) . ?
N1B C2B 1.337(3) . ?
N7B C8B 1.332(3) . ?
N7B C12B 1.330(4) . ?
N7A C8A 1.341(3) . ?
N7A C12A 1.334(4) . ?
N10A C9A 1.339(4) . ?
N10A C11A 1.321(4) . ?
N10B C9B 1.336(4) . ?
N10B C11B 1.331(4) . ?
C4A C5A 1.384(4) . ?
C4A C17A 1.501(4) . ?
C4A C3A 1.394(4) . ?
C6B C5B 1.388(3) . ?
C6B C8B 1.491(4) . ?
C17B C4B 1.508(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.391(3) . ?
C3A C13A 1.497(4) . ?
C3A C2A 1.384(4) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.381(4) . ?
C4B C3B 1.397(4) . ?
C6A C8A 1.491(4) . ?
C2A H2A 0.9300 . ?
C8B C9B 1.381(4) . ?
C3B C13B 1.489(4) . ?
C3B C2B 1.389(4) . ?
C8A C9A 1.378(4) . ?
C2B H2B 0.9300 . ?
C9A H9A 0.9300 . ?
C9B H9B 0.9300 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.374(4) . ?
C16B H16A 0.9600 . ?
C16B H16B 0.9600 . ?
C16B H16C 0.9600 . ?
C12B H12B 0.9300 . ?
C12B C11B 1.369(4) . ?
C12A H12A 0.9300 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C11B H11B 0.9300 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Ag1 N7B 112.78(7) . . ?
N1A Ag1 N7A 71.79(8) . . ?
N1B Ag1 N1A 149.99(8) . . ?
N1B Ag1 N7B 71.49(8) . . ?
N1B Ag1 N7A 138.08(8) . . ?
N7A Ag1 N7B 90.88(8) . . ?
F6CA P1C F4CA 88.37(14) . . ?
F6CA P1C F5CA 89.44(16) . . ?
F7CA P1C F6CA 175.76(18) . . ?
F7CA P1C F4CA 88.59(14) . . ?
F7CA P1C F5CA 87.60(17) . . ?
F2CA P1C F6CA 89.91(15) . . ?
F2CA P1C F4CA 177.65(17) . . ?
F2CA P1C F7CA 93.03(16) . . ?
F2CA P1C F5CA 88.31(17) . . ?
F5CA P1C F4CA 90.06(17) . . ?
F3CA P1C F6CA 89.76(18) . . ?
F3CA P1C F4CA 88.06(18) . . ?
F3CA P1C F7CA 93.09(19) . . ?
F3CA P1C F2CA 93.55(19) . . ?
F3CA P1C F5CA 177.98(18) . . ?
F3CB P1C F2CB 83.5(6) . . ?
F5CB P1C F3CB 171.5(6) . . ?
F5CB P1C F2CB 89.5(6) . . ?
F6CB P1C F3CB 85.6(6) . . ?
F6CB P1C F5CB 98.7(7) . . ?
F6CB P1C F2CB 86.5(6) . . ?
F4CB P1C F3CB 93.8(7) . . ?
F4CB P1C F5CB 92.9(7) . . ?
F4CB P1C F6CB 98.1(7) . . ?
F4CB P1C F2CB 174.5(6) . . ?
F4CB P1C F7CB 90.2(7) . . ?
F7CB P1C F3CB 93.7(7) . . ?
F7CB P1C F5CB 81.0(7) . . ?
F7CB P1C F6CB 171.8(7) . . ?
F7CB P1C F2CB 85.3(6) . . ?
C17A O19A C20A 116.2(2) . . ?
C17B O19B C20B 115.4(2) . . ?
C13B O15B C16B 117.3(2) . . ?
C13A O15A C16A 114.9(3) . . ?
C6A N1A Ag1 117.03(17) . . ?
C2A N1A Ag1 124.31(17) . . ?
C2A N1A C6A 118.0(2) . . ?
C6B N1B Ag1 118.76(17) . . ?
C2B N1B Ag1 122.97(17) . . ?
C2B N1B C6B 117.7(2) . . ?
C8B N7B Ag1 111.54(17) . . ?
C12B N7B Ag1 130.7(2) . . ?
C12B N7B C8B 116.7(2) . . ?
C8A N7A Ag1 115.61(18) . . ?
C12A N7A Ag1 126.44(19) . . ?
C12A N7A C8A 116.6(3) . . ?
C11A N10A C9A 116.1(3) . . ?
C11B N10B C9B 114.8(3) . . ?
C5A C4A C17A 118.4(2) . . ?
C5A C4A C3A 118.5(2) . . ?
C3A C4A C17A 123.1(2) . . ?
N1B C6B C5B 122.1(2) . . ?
N1B C6B C8B 117.9(2) . . ?
C5B C6B C8B 120.0(2) . . ?
O19B C17B C4B 111.0(2) . . ?
O18B C17B O19B 125.9(2) . . ?
O18B C17B C4B 122.9(2) . . ?
C4A C5A H5A 120.3 . . ?
C4A C5A C6A 119.5(2) . . ?
C6A C5A H5A 120.3 . . ?
O19A C17A C4A 109.8(2) . . ?
O18A C17A O19A 125.8(2) . . ?
O18A C17A C4A 124.5(2) . . ?
C4A C3A C13A 120.7(2) . . ?
C2A C3A C4A 118.4(2) . . ?
C2A C3A C13A 120.7(2) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B C6B 119.6(2) . . ?
C4B C5B H5B 120.2 . . ?
C5B C4B C17B 116.1(2) . . ?
C5B C4B C3B 118.7(2) . . ?
C3B C4B C17B 125.1(2) . . ?
N1A C6A C5A 122.1(2) . . ?
N1A C6A C8A 117.2(2) . . ?
C5A C6A C8A 120.6(2) . . ?
O14A C13A O15A 125.3(3) . . ?
O14A C13A C3A 123.1(2) . . ?
O15A C13A C3A 111.6(2) . . ?
N1A C2A C3A 123.4(2) . . ?
N1A C2A H2A 118.3 . . ?
C3A C2A H2A 118.3 . . ?
N7B C8B C6B 118.5(2) . . ?
N7B C8B C9B 120.6(3) . . ?
C9B C8B C6B 120.9(2) . . ?
C4B C3B C13B 124.1(2) . . ?
C2B C3B C4B 117.7(2) . . ?
C2B C3B C13B 118.2(2) . . ?
N7A C8A C6A 117.5(2) . . ?
N7A C8A C9A 120.2(2) . . ?
C9A C8A C6A 122.2(2) . . ?
O15B C13B C3B 111.4(2) . . ?
O14B C13B O15B 124.4(3) . . ?
O14B C13B C3B 124.1(2) . . ?
N1B C2B C3B 123.9(2) . . ?
N1B C2B H2B 118.0 . . ?
C3B C2B H2B 118.0 . . ?
N10A C9A C8A 123.0(3) . . ?
N10A C9A H9A 118.5 . . ?
C8A C9A H9A 118.5 . . ?
N10B C9B C8B 123.2(3) . . ?
N10B C9B H9B 118.4 . . ?
C8B C9B H9B 118.4 . . ?
N10A C11A H11A 119.2 . . ?
N10A C11A C12A 121.7(3) . . ?
C12A C11A H11A 119.2 . . ?
O15B C16B H16A 109.5 . . ?
O15B C16B H16B 109.5 . . ?
O15B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
N7B C12B H12B 119.0 . . ?
N7B C12B C11B 122.0(3) . . ?
C11B C12B H12B 119.0 . . ?
N7A C12A C11A 122.4(3) . . ?
N7A C12A H12A 118.8 . . ?
C11A C12A H12A 118.8 . . ?
O19A C20A H20A 109.5 . . ?
O19A C20A H20B 109.5 . . ?
O19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N10B C11B C12B 122.7(3) . . ?
N10B C11B H11B 118.7 . . ?
C12B C11B H11B 118.7 . . ?
O19B C20B H20D 109.5 . . ?
O19B C20B H20E 109.5 . . ?
O19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O15A C16A H16D 109.5 . . ?
O15A C16A H16E 109.5 . . ?
O15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1A C6A C5A 173.13(18) . . . . ?
Ag1 N1A C6A C8A -4.7(3) . . . . ?
Ag1 N1A C2A C3A -169.51(18) . . . . ?
Ag1 N1B C6B C5B -167.50(18) . . . . ?
Ag1 N1B C6B C8B 12.8(3) . . . . ?
Ag1 N1B C2B C3B 170.08(19) . . . . ?
Ag1 N7B C8B C6B 10.8(3) . . . . ?
Ag1 N7B C8B C9B -168.2(2) . . . . ?
Ag1 N7B C12B C11B 168.3(2) . . . . ?
Ag1 N7A C8A C6A 8.7(3) . . . . ?
Ag1 N7A C8A C9A -169.3(2) . . . . ?
Ag1 N7A C12A C11A 166.3(2) . . . . ?
O19B C17B C4B C5B -100.3(3) . . . . ?
O19B C17B C4B C3B 81.7(3) . . . . ?
O18B C17B C4B C5B 74.4(3) . . . . ?
O18B C17B C4B C3B -103.5(3) . . . . ?
N1A C6A C8A N7A -2.9(3) . . . . ?
N1A C6A C8A C9A 175.2(2) . . . . ?
N1B C6B C5B C4B -3.0(4) . . . . ?
N1B C6B C8B N7B -16.2(3) . . . . ?
N1B C6B C8B C9B 162.8(2) . . . . ?
N7B C8B C9B N10B -3.2(4) . . . . ?
N7B C12B C11B N10B -2.1(5) . . . . ?
N7A C8A C9A N10A 1.9(4) . . . . ?
N10A C11A C12A N7A 1.2(5) . . . . ?
C4A C5A C6A N1A -3.0(4) . . . . ?
C4A C5A C6A C8A 174.8(2) . . . . ?
C4A C3A C13A O14A 31.8(4) . . . . ?
C4A C3A C13A O15A -150.3(2) . . . . ?
C4A C3A C2A N1A -2.8(4) . . . . ?
C6B N1B C2B C3B -1.3(4) . . . . ?
C6B C5B C4B C17B -179.3(2) . . . . ?
C6B C5B C4B C3B -1.2(4) . . . . ?
C6B C8B C9B N10B 177.8(2) . . . . ?
C17B C4B C3B C13B 4.6(4) . . . . ?
C17B C4B C3B C2B -178.2(2) . . . . ?
C5A C4A C17A O19A 51.9(3) . . . . ?
C5A C4A C17A O18A -126.0(3) . . . . ?
C5A C4A C3A C13A -172.9(2) . . . . ?
C5A C4A C3A C2A 1.9(4) . . . . ?
C5A C6A C8A N7A 179.3(2) . . . . ?
C5A C6A C8A C9A -2.7(4) . . . . ?
C17A C4A C5A C6A 178.4(2) . . . . ?
C17A C4A C3A C13A 9.7(4) . . . . ?
C17A C4A C3A C2A -175.6(2) . . . . ?
C3A C4A C5A C6A 0.8(4) . . . . ?
C3A C4A C17A O19A -130.7(2) . . . . ?
C3A C4A C17A O18A 51.4(4) . . . . ?
C5B C6B C8B N7B 164.1(2) . . . . ?
C5B C6B C8B C9B -16.9(4) . . . . ?
C5B C4B C3B C13B -173.3(2) . . . . ?
C5B C4B C3B C2B 3.9(4) . . . . ?
C4B C3B C13B O15B -5.4(4) . . . . ?
C4B C3B C13B O14B 172.1(3) . . . . ?
C4B C3B C2B N1B -2.8(4) . . . . ?
C6A N1A C2A C3A 0.7(4) . . . . ?
C6A C8A C9A N10A -176.1(3) . . . . ?
C13A C3A C2A N1A 172.0(2) . . . . ?
C2A N1A C6A C5A 2.2(4) . . . . ?
C2A N1A C6A C8A -175.6(2) . . . . ?
C2A C3A C13A O14A -142.9(3) . . . . ?
C2A C3A C13A O15A 35.0(3) . . . . ?
C8B N7B C12B C11B 1.1(4) . . . . ?
C8B C6B C5B C4B 176.6(2) . . . . ?
C8A N7A C12A C11A 0.5(4) . . . . ?
C13B C3B C2B N1B 174.6(2) . . . . ?
C2B N1B C6B C5B 4.3(4) . . . . ?
C2B N1B C6B C8B -175.4(2) . . . . ?
C2B C3B C13B O15B 177.4(2) . . . . ?
C2B C3B C13B O14B -5.1(4) . . . . ?
C9A N10A C11A C12A -1.4(4) . . . . ?
C9B N10B C11B C12B 0.3(4) . . . . ?
C11A N10A C9A C8A -0.1(4) . . . . ?
C16B O15B C13B O14B -1.1(4) . . . . ?
C16B O15B C13B C3B 176.4(2) . . . . ?
C12B N7B C8B C6B -179.7(2) . . . . ?
C12B N7B C8B C9B 1.3(4) . . . . ?
C12A N7A C8A C6A 176.1(2) . . . . ?
C12A N7A C8A C9A -1.9(4) . . . . ?
C20A O19A C17A O18A 5.5(4) . . . . ?
C20A O19A C17A C4A -172.4(2) . . . . ?
C11B N10B C9B C8B 2.3(4) . . . . ?
C20B O19B C17B O18B 6.6(4) . . . . ?
C20B O19B C17B C4B -178.8(2) . . . . ?
C16A O15A C13A O14A 1.8(4) . . . . ?
C16A O15A C13A C3A -176.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.906
####################################################################### 
# 
# 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_moc93sol2
_database_code_depnum_ccdc_archive 'CCDC 2220148'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun' 'University of Ljubljana'
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Cu F3 N6 O12 S, C F3 O3 S, 2(H2 O)'
_chemical_formula_sum            'C28 H28 Cu F6 N6 O17 S2'
_chemical_formula_weight         962.22
_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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2856(3)
_cell_length_b                   12.1191(5)
_cell_length_c                   19.2393(6)
_cell_angle_alpha                82.105(3)
_cell_angle_beta                 86.220(3)
_cell_angle_gamma                77.071(3)
_cell_volume                     1863.83(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      29.2120
_cell_measurement_theta_min      3.1880
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light blue'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14431
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.459
_diffrn_reflns_theta_min         2.581
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  20.00   1.00   14.72    --  -11.01  77.00 120.00   64
  2  ω    -34.00  56.00   1.00   14.72    --  -11.01  37.00   0.00   90
  3  ω    -13.00  25.00   1.00   14.72    --  -11.01 -99.00   0.00   38
  4  ω    -35.00  52.00   1.00   14.72    --  -11.01  57.00-120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0423338000
_diffrn_orient_matrix_UB_12      0.0343808000
_diffrn_orient_matrix_UB_13      0.0157868000
_diffrn_orient_matrix_UB_21      -0.0763988000
_diffrn_orient_matrix_UB_22      0.0289814000
_diffrn_orient_matrix_UB_23      0.0142310000
_diffrn_orient_matrix_UB_31      0.0097957000
_diffrn_orient_matrix_UB_32      -0.0405244000
_diffrn_orient_matrix_UB_33      0.0305848000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7132
_reflns_number_total             8653
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         9.719
_refine_diff_density_min         -2.382
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1091
_refine_ls_restrained_S_all      1.026
_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)+(0.1746P)²+19.4837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2941
_refine_ls_wR_factor_ref         0.3109
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S2T) = Uanis(C5T)
Uanis(S2T) = Uanis(O1T) = Uanis(O4T)
3.a Free rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
3.b Rotating group:
 O1C(H1CA,H1CB)
3.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C5A(H5A), C2B(H2B), C12A(H12A), C12B(H12B), C9B(H9B), C5B(H5B),
 C11B(H11B), C9A(H9A), C11A(H11A)
3.d Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C16A(H16A,H16B,H16C), C20B(H20D,H20E,H20F), C16B(H16D,
 H16E,H16F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.52385(8) 0.65780(6) 0.71414(3) 0.0148(2) Uani 1 1 d . . . . .
S2D S 0.21706(19) 0.51494(14) 0.67243(8) 0.0227(3) Uani 1 1 d . . . . .
S2T S -0.0669(4) 1.1315(3) 0.82184(18) 0.0741(8) Uani 1 1 d . . . . .
C5T C -0.2566(17) 1.0775(13) 0.8562(7) 0.0741(8) Uani 1 1 d . . . . .
O1C O 0.3714(5) 0.7845(3) 0.7556(2) 0.0169(8) Uani 1 1 d . . . . .
H1CA H 0.409322 0.795924 0.794392 0.025 Uiso 1 1 d R U . . .
H1CB H 0.277861 0.765887 0.768859 0.025 Uiso 1 1 d R U . . .
O15A O 0.1363(6) 1.0209(4) 0.5567(2) 0.0246(9) Uani 1 1 d . . . . .
O14A O 0.2956(6) 1.0633(4) 0.4624(2) 0.0265(10) Uani 1 1 d . . . . .
O19A O 0.5870(6) 0.8865(4) 0.3735(2) 0.0282(10) Uani 1 1 d . . . . .
O1D O 0.2877(6) 0.5741(4) 0.7195(2) 0.0244(9) Uani 1 1 d . . . . .
O19B O 0.8585(7) 0.2700(4) 0.9850(2) 0.0299(11) Uani 1 1 d . . . . .
O14B O 0.5045(7) 0.3323(4) 1.0114(3) 0.0310(11) Uani 1 1 d . . . . .
O18B O 0.8404(7) 0.4189(4) 1.0452(2) 0.0310(11) Uani 1 1 d . . . . .
N1A N 0.4769(6) 0.7291(4) 0.6155(2) 0.0144(9) Uani 1 1 d . . . . .
O15B O 0.3778(6) 0.3355(4) 0.9115(3) 0.0295(11) Uani 1 1 d . . . . .
N1B N 0.6045(6) 0.5763(4) 0.8085(2) 0.0162(9) Uani 1 1 d . . . . .
O4D O 0.3272(7) 0.4769(5) 0.6157(3) 0.0385(13) Uani 1 1 d . . . . .
N7A N 0.6526(6) 0.5301(4) 0.6623(3) 0.0174(9) Uani 1 1 d . . . . .
N7B N 0.7426(6) 0.7329(4) 0.7310(3) 0.0169(9) Uani 1 1 d . . . . .
F7D F 0.1511(7) 0.3115(4) 0.6930(4) 0.0569(15) Uani 1 1 d . . . . .
F8D F 0.3554(8) 0.3300(4) 0.7512(3) 0.0617(17) Uani 1 1 d . . . . .
O3D O 0.0490(7) 0.5644(5) 0.6556(3) 0.0398(13) Uani 1 1 d . . . . .
O18A O 0.3192(7) 0.8886(5) 0.3669(3) 0.0363(12) Uani 1 1 d . . . . .
N10B N 1.0401(6) 0.7805(4) 0.7632(3) 0.0210(10) Uani 1 1 d . . . . .
F6D F 0.1041(9) 0.4041(5) 0.7838(3) 0.0687(19) Uani 1 1 d . . . . .
C8B C 0.8274(7) 0.6753(5) 0.7869(3) 0.0146(10) Uani 1 1 d . . . . .
C6B C 0.7502(7) 0.5897(5) 0.8305(3) 0.0162(10) Uani 1 1 d . . . . .
C6A C 0.5608(7) 0.6693(5) 0.5648(3) 0.0168(11) Uani 1 1 d . . . . .
C3A C 0.3616(7) 0.8794(5) 0.5272(3) 0.0168(11) Uani 1 1 d . . . . .
C2A C 0.3789(7) 0.8305(5) 0.5968(3) 0.0156(10) Uani 1 1 d . . . . .
H2A H 0.319446 0.870277 0.631650 0.019 Uiso 1 1 calc R U . . .
C4B C 0.7386(7) 0.4476(5) 0.9294(3) 0.0176(11) Uani 1 1 d . . . . .
C5A C 0.5522(7) 0.7132(5) 0.4948(3) 0.0178(11) Uani 1 1 d . . . . .
H5A H 0.612469 0.671569 0.460806 0.021 Uiso 1 1 calc R U . . .
N10A N 0.8085(9) 0.3677(5) 0.5763(3) 0.0378(16) Uani 1 1 d . . . . .
C13A C 0.2626(7) 0.9978(5) 0.5106(3) 0.0186(11) Uani 1 1 d . . . . .
C2B C 0.5239(7) 0.5034(5) 0.8463(3) 0.0188(11) Uani 1 1 d . . . . .
H2B H 0.422206 0.497085 0.831401 0.023 Uiso 1 1 calc R U . . .
C4A C 0.4533(7) 0.8193(5) 0.4757(3) 0.0176(11) Uani 1 1 d . . . . .
C12A C 0.7254(8) 0.4256(5) 0.6891(3) 0.0236(12) Uani 1 1 d . . . . .
H12A H 0.725898 0.406328 0.737599 0.028 Uiso 1 1 calc R U . . .
C3B C 0.5867(7) 0.4369(5) 0.9070(3) 0.0174(11) Uani 1 1 d . . . . .
C17A C 0.4433(8) 0.8687(5) 0.3989(3) 0.0213(12) Uani 1 1 d . . . . .
C8A C 0.6562(7) 0.5548(5) 0.5918(3) 0.0181(11) Uani 1 1 d . . . . .
C12B C 0.8056(8) 0.8144(5) 0.6926(3) 0.0222(12) Uani 1 1 d . . . . .
H12B H 0.750170 0.855095 0.653410 0.027 Uiso 1 1 calc R U . . .
C9B C 0.9791(7) 0.6978(5) 0.8016(3) 0.0189(11) Uani 1 1 d . . . . .
H9B H 1.038815 0.654228 0.838875 0.023 Uiso 1 1 calc R U . . .
C5B C 0.8189(7) 0.5256(5) 0.8910(3) 0.0188(11) Uani 1 1 d . . . . .
H5B H 0.919097 0.535112 0.905670 0.023 Uiso 1 1 calc R U . . .
C13B C 0.4866(8) 0.3614(5) 0.9498(3) 0.0205(11) Uani 1 1 d . . . . .
C11B C 0.9518(8) 0.8401(6) 0.7097(4) 0.0251(13) Uani 1 1 d . . . . .
H11B H 0.989040 0.900258 0.683196 0.030 Uiso 1 1 calc R U . . .
C17B C 0.8167(8) 0.3774(5) 0.9942(3) 0.0217(12) Uani 1 1 d . . . . .
C9A C 0.7369(10) 0.4748(6) 0.5495(4) 0.0302(15) Uani 1 1 d . . . . .
H9A H 0.742035 0.495365 0.501191 0.036 Uiso 1 1 calc R U . . .
C11A C 0.8015(10) 0.3438(6) 0.6458(4) 0.0325(16) Uani 1 1 d . . . . .
H11A H 0.848676 0.270527 0.666191 0.039 Uiso 1 1 calc R U . . .
F8T F -0.2782(14) 1.0934(9) 0.9234(4) 0.109(3) Uani 1 1 d . . . . .
F6T F -0.2419(13) 0.9689(7) 0.8459(6) 0.115(4) Uani 1 1 d . . . . .
C20A C 0.5943(11) 0.9324(7) 0.2998(4) 0.0372(18) Uani 1 1 d . . . . .
H20A H 0.552938 0.885249 0.272204 0.056 Uiso 1 1 calc R U . . .
H20B H 0.707065 0.933693 0.285303 0.056 Uiso 1 1 calc R U . . .
H20C H 0.527835 1.008600 0.293233 0.056 Uiso 1 1 calc R U . . .
C16A C 0.0417(9) 1.1379(6) 0.5482(4) 0.0322(15) Uani 1 1 d . . . . .
H16A H 0.010044 1.159545 0.500258 0.048 Uiso 1 1 calc R U . . .
H16B H 0.108453 1.187460 0.560070 0.048 Uiso 1 1 calc R U . . .
H16C H -0.055750 1.144118 0.578489 0.048 Uiso 1 1 calc R U . . .
C20B C 0.9234(11) 0.1881(7) 1.0448(4) 0.0384(18) Uani 1 1 d . . . . .
H20D H 0.951387 0.112728 1.031050 0.058 Uiso 1 1 calc R U . . .
H20E H 0.840823 0.190806 1.082337 0.058 Uiso 1 1 calc R U . . .
H20F H 1.020552 0.206798 1.060357 0.058 Uiso 1 1 calc R U . . .
C5D C 0.2053(11) 0.3826(7) 0.7278(5) 0.0396(18) Uani 1 1 d . . . . .
C16B C 0.2673(13) 0.2679(9) 0.9483(5) 0.054(3) Uani 1 1 d . . . . .
H16D H 0.184411 0.262327 0.917121 0.081 Uiso 1 1 calc R U . . .
H16E H 0.214687 0.303749 0.987884 0.081 Uiso 1 1 calc R U . . .
H16F H 0.329572 0.192867 0.964225 0.081 Uiso 1 1 calc R U . . .
F7T F -0.3751(11) 1.1462(13) 0.8169(6) 0.141(5) Uani 1 1 d . . . . .
O2W O 0.3508(19) 0.9986(13) 0.9329(14) 0.149(6) Uani 1 1 d G . . . .
H2WA H 0.363893 0.940583 0.963988 0.224 Uiso 1 1 d G U . . .
H2WB H 0.278775 0.994179 0.904516 0.224 Uiso 1 1 d G U . . .
O1W O 0.5034(8) 0.8283(5) 0.8665(3) 0.0376(12) Uani 1 1 d G . . . .
H1WA H 0.421885 0.879446 0.878298 0.056 Uiso 1 1 d G U . . .
H1WB H 0.585586 0.860240 0.862880 0.056 Uiso 1 1 d G U . . .
O3T O -0.0332(9) 1.0939(6) 0.7531(4) 0.0540(16) Uani 1 1 d . . . . .
O4T O -0.1183(11) 1.2485(8) 0.8228(5) 0.0741(8) Uani 1 1 d . . . . .
O1T O 0.0475(11) 1.0714(8) 0.8713(5) 0.0741(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O1C 1.980(4) . ?
Cu01 O1D 2.388(5) . ?
Cu01 N1A 1.999(5) . ?
Cu01 N1B 2.022(5) . ?
Cu01 N7A 2.018(5) . ?
Cu01 N7B 2.262(5) . ?
S2D O1D 1.453(5) . ?
S2D O4D 1.433(5) . ?
S2D O3D 1.427(5) . ?
S2D C5D 1.817(9) . ?
S2T C5T 1.882(14) . ?
S2T O3T 1.448(8) . ?
S2T O4T 1.388(10) . ?
S2T O1T 1.398(9) . ?
C5T F8T 1.328(16) . ?
C5T F6T 1.334(16) . ?
C5T F7T 1.338(16) . ?
O1C H1CA 0.8689 . ?
O1C H1CB 0.8681 . ?
O15A C13A 1.332(8) . ?
O15A C16A 1.452(7) . ?
O14A C13A 1.194(8) . ?
O19A C17A 1.308(8) . ?
O19A C20A 1.453(8) . ?
O19B C17B 1.302(8) . ?
O19B C20B 1.458(8) . ?
O14B C13B 1.199(8) . ?
O18B C17B 1.208(8) . ?
N1A C6A 1.356(7) . ?
N1A C2A 1.330(7) . ?
O15B C13B 1.317(8) . ?
O15B C16B 1.450(9) . ?
N1B C6B 1.354(7) . ?
N1B C2B 1.334(8) . ?
N7A C12A 1.325(8) . ?
N7A C8A 1.347(8) . ?
N7B C8B 1.345(7) . ?
N7B C12B 1.332(8) . ?
F7D C5D 1.328(9) . ?
F8D C5D 1.340(10) . ?
O18A C17A 1.194(8) . ?
N10B C9B 1.334(8) . ?
N10B C11B 1.332(8) . ?
F6D C5D 1.339(11) . ?
C8B C6B 1.476(8) . ?
C8B C9B 1.399(8) . ?
C6B C5B 1.387(8) . ?
C6A C5A 1.378(8) . ?
C6A C8A 1.479(8) . ?
C3A C2A 1.389(8) . ?
C3A C13A 1.489(8) . ?
C3A C4A 1.394(8) . ?
C2A H2A 0.9300 . ?
C4B C3B 1.396(8) . ?
C4B C5B 1.381(8) . ?
C4B C17B 1.506(8) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.378(8) . ?
N10A C9A 1.347(8) . ?
N10A C11A 1.328(10) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.385(8) . ?
C4A C17A 1.517(8) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.397(10) . ?
C3B C13B 1.498(8) . ?
C8A C9A 1.380(8) . ?
C12B H12B 0.9300 . ?
C12B C11B 1.386(9) . ?
C9B H9B 0.9300 . ?
C5B H5B 0.9300 . ?
C11B H11B 0.9300 . ?
C9A H9A 0.9300 . ?
C11A H11A 0.9300 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
O2W H2WA 0.8495 . ?
O2W H2WB 0.8501 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8500 . ?

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
O1C Cu01 O1D 85.03(16) . . ?
O1C Cu01 N1A 93.48(18) . . ?
O1C Cu01 N1B 93.52(18) . . ?
O1C Cu01 N7A 171.66(18) . . ?
O1C Cu01 N7B 90.40(17) . . ?
N1A Cu01 O1D 90.96(18) . . ?
N1A Cu01 N1B 171.74(19) . . ?
N1A Cu01 N7A 80.58(19) . . ?
N1A Cu01 N7B 98.89(19) . . ?
N1B Cu01 O1D 94.01(18) . . ?
N1B Cu01 N7B 76.69(19) . . ?
N7A Cu01 O1D 89.19(18) . . ?
N7A Cu01 N1B 92.9(2) . . ?
N7A Cu01 N7B 96.28(19) . . ?
N7B Cu01 O1D 169.39(17) . . ?
O1D S2D C5D 101.6(3) . . ?
O4D S2D O1D 114.1(3) . . ?
O4D S2D C5D 103.0(4) . . ?
O3D S2D O1D 115.0(3) . . ?
O3D S2D O4D 116.6(4) . . ?
O3D S2D C5D 103.9(4) . . ?
O3T S2T C5T 104.2(6) . . ?
O4T S2T C5T 102.7(6) . . ?
O4T S2T O3T 115.9(5) . . ?
O4T S2T O1T 117.4(6) . . ?
O1T S2T C5T 100.4(6) . . ?
O1T S2T O3T 113.2(6) . . ?
F8T C5T S2T 106.9(9) . . ?
F8T C5T F6T 113.3(12) . . ?
F8T C5T F7T 112.0(13) . . ?
F6T C5T S2T 111.2(10) . . ?
F6T C5T F7T 110.8(13) . . ?
F7T C5T S2T 102.1(10) . . ?
Cu01 O1C H1CA 110.7 . . ?
Cu01 O1C H1CB 110.5 . . ?
H1CA O1C H1CB 103.4 . . ?
C13A O15A C16A 115.1(5) . . ?
C17A O19A C20A 116.3(6) . . ?
S2D O1D Cu01 135.0(3) . . ?
C17B O19B C20B 117.6(6) . . ?
C6A N1A Cu01 115.4(4) . . ?
C2A N1A Cu01 125.5(4) . . ?
C2A N1A C6A 118.9(5) . . ?
C13B O15B C16B 116.3(6) . . ?
C6B N1B Cu01 118.8(4) . . ?
C2B N1B Cu01 121.1(4) . . ?
C2B N1B C6B 119.9(5) . . ?
C12A N7A Cu01 127.8(4) . . ?
C12A N7A C8A 117.5(5) . . ?
C8A N7A Cu01 114.6(4) . . ?
C8B N7B Cu01 111.1(4) . . ?
C12B N7B Cu01 131.2(4) . . ?
C12B N7B C8B 117.4(5) . . ?
C11B N10B C9B 117.4(5) . . ?
N7B C8B C6B 116.1(5) . . ?
N7B C8B C9B 120.6(5) . . ?
C9B C8B C6B 123.3(5) . . ?
N1B C6B C8B 116.1(5) . . ?
N1B C6B C5B 120.5(5) . . ?
C5B C6B C8B 123.3(5) . . ?
N1A C6A C5A 121.6(5) . . ?
N1A C6A C8A 113.8(5) . . ?
C5A C6A C8A 124.5(5) . . ?
C2A C3A C13A 119.8(5) . . ?
C2A C3A C4A 117.9(5) . . ?
C4A C3A C13A 122.0(5) . . ?
N1A C2A C3A 122.8(5) . . ?
N1A C2A H2A 118.6 . . ?
C3A C2A H2A 118.6 . . ?
C3B C4B C17B 122.0(5) . . ?
C5B C4B C3B 118.8(5) . . ?
C5B C4B C17B 119.2(5) . . ?
C6A C5A H5A 120.4 . . ?
C6A C5A C4A 119.2(5) . . ?
C4A C5A H5A 120.4 . . ?
C11A N10A C9A 116.5(6) . . ?
O15A C13A C3A 111.4(5) . . ?
O14A C13A O15A 125.1(6) . . ?
O14A C13A C3A 123.5(6) . . ?
N1B C2B H2B 118.9 . . ?
N1B C2B C3B 122.2(5) . . ?
C3B C2B H2B 118.9 . . ?
C3A C4A C17A 120.7(5) . . ?
C5A C4A C3A 119.5(5) . . ?
C5A C4A C17A 119.7(5) . . ?
N7A C12A H12A 119.5 . . ?
N7A C12A C11A 121.1(6) . . ?
C11A C12A H12A 119.5 . . ?
C4B C3B C13B 121.2(5) . . ?
C2B C3B C4B 118.6(5) . . ?
C2B C3B C13B 120.0(5) . . ?
O19A C17A C4A 111.0(5) . . ?
O18A C17A O19A 125.5(6) . . ?
O18A C17A C4A 123.5(6) . . ?
N7A C8A C6A 115.0(5) . . ?
N7A C8A C9A 121.0(6) . . ?
C9A C8A C6A 123.9(5) . . ?
N7B C12B H12B 119.2 . . ?
N7B C12B C11B 121.5(6) . . ?
C11B C12B H12B 119.2 . . ?
N10B C9B C8B 121.4(5) . . ?
N10B C9B H9B 119.3 . . ?
C8B C9B H9B 119.3 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0(5) . . ?
C4B C5B H5B 120.0 . . ?
O14B C13B O15B 126.1(6) . . ?
O14B C13B C3B 122.6(6) . . ?
O15B C13B C3B 111.4(5) . . ?
N10B C11B C12B 121.5(6) . . ?
N10B C11B H11B 119.2 . . ?
C12B C11B H11B 119.2 . . ?
O19B C17B C4B 110.2(5) . . ?
O18B C17B O19B 127.0(6) . . ?
O18B C17B C4B 122.8(6) . . ?
N10A C9A C8A 121.8(6) . . ?
N10A C9A H9A 119.1 . . ?
C8A C9A H9A 119.1 . . ?
N10A C11A C12A 122.0(6) . . ?
N10A C11A H11A 119.0 . . ?
C12A C11A H11A 119.0 . . ?
O19A C20A H20A 109.5 . . ?
O19A C20A H20B 109.5 . . ?
O19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O15A C16A H16A 109.5 . . ?
O15A C16A H16B 109.5 . . ?
O15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O19B C20B H20D 109.5 . . ?
O19B C20B H20E 109.5 . . ?
O19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
F7D C5D S2D 111.6(6) . . ?
F7D C5D F8D 108.0(6) . . ?
F7D C5D F6D 109.1(7) . . ?
F8D C5D S2D 110.2(6) . . ?
F6D C5D S2D 110.2(5) . . ?
F6D C5D F8D 107.7(8) . . ?
O15B C16B H16D 109.5 . . ?
O15B C16B H16E 109.5 . . ?
O15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N1A C6A C5A -173.9(4) . . . . ?
Cu01 N1A C6A C8A 7.4(6) . . . . ?
Cu01 N1A C2A C3A 174.7(4) . . . . ?
Cu01 N1B C6B C8B 7.6(7) . . . . ?
Cu01 N1B C6B C5B -172.8(4) . . . . ?
Cu01 N1B C2B C3B 172.4(4) . . . . ?
Cu01 N7A C12A C11A 175.8(5) . . . . ?
Cu01 N7A C8A C6A -1.9(7) . . . . ?
Cu01 N7A C8A C9A -178.7(5) . . . . ?
Cu01 N7B C8B C6B -8.6(6) . . . . ?
Cu01 N7B C8B C9B 171.7(4) . . . . ?
Cu01 N7B C12B C11B -173.7(5) . . . . ?
O1D S2D C5D F7D -176.5(6) . . . . ?
O1D S2D C5D F8D -56.6(6) . . . . ?
O1D S2D C5D F6D 62.1(7) . . . . ?
N1A C6A C5A C4A -1.3(9) . . . . ?
N1A C6A C8A N7A -3.6(8) . . . . ?
N1A C6A C8A C9A 173.1(6) . . . . ?
N1B C6B C5B C4B -0.2(9) . . . . ?
N1B C2B C3B C4B 0.7(9) . . . . ?
N1B C2B C3B C13B 176.4(5) . . . . ?
O4D S2D O1D Cu01 15.1(5) . . . . ?
O4D S2D C5D F7D -58.2(7) . . . . ?
O4D S2D C5D F8D 61.7(6) . . . . ?
O4D S2D C5D F6D -179.6(6) . . . . ?
N7A C12A C11A N10A 1.9(12) . . . . ?
N7A C8A C9A N10A 3.2(11) . . . . ?
N7B C8B C6B N1B 1.6(8) . . . . ?
N7B C8B C6B C5B -178.0(5) . . . . ?
N7B C8B C9B N10B 3.6(9) . . . . ?
N7B C12B C11B N10B 3.4(11) . . . . ?
O3D S2D O1D Cu01 -123.5(4) . . . . ?
O3D S2D C5D F7D 63.8(7) . . . . ?
O3D S2D C5D F8D -176.2(6) . . . . ?
O3D S2D C5D F6D -57.5(7) . . . . ?
C8B N7B C12B C11B -0.6(9) . . . . ?
C8B C6B C5B C4B 179.4(5) . . . . ?
C6B N1B C2B C3B -2.2(9) . . . . ?
C6B C8B C9B N10B -176.1(5) . . . . ?
C6A N1A C2A C3A -1.6(8) . . . . ?
C6A C5A C4A C3A -1.2(9) . . . . ?
C6A C5A C4A C17A 179.8(5) . . . . ?
C6A C8A C9A N10A -173.4(7) . . . . ?
C3A C4A C17A O19A 116.7(6) . . . . ?
C3A C4A C17A O18A -62.8(9) . . . . ?
C2A N1A C6A C5A 2.7(8) . . . . ?
C2A N1A C6A C8A -175.9(5) . . . . ?
C2A C3A C13A O15A -33.4(8) . . . . ?
C2A C3A C13A O14A 145.7(6) . . . . ?
C2A C3A C4A C5A 2.3(8) . . . . ?
C2A C3A C4A C17A -178.7(5) . . . . ?
C4B C3B C13B O14B 20.9(9) . . . . ?
C4B C3B C13B O15B -160.6(6) . . . . ?
C5A C6A C8A N7A 177.8(6) . . . . ?
C5A C6A C8A C9A -5.5(10) . . . . ?
C5A C4A C17A O19A -64.3(7) . . . . ?
C5A C4A C17A O18A 116.2(7) . . . . ?
C13A C3A C2A N1A -174.1(5) . . . . ?
C13A C3A C4A C5A 175.3(5) . . . . ?
C13A C3A C4A C17A -5.7(9) . . . . ?
C2B N1B C6B C8B -177.7(5) . . . . ?
C2B N1B C6B C5B 1.9(8) . . . . ?
C2B C3B C13B O14B -154.7(6) . . . . ?
C2B C3B C13B O15B 23.8(8) . . . . ?
C4A C3A C2A N1A -0.9(9) . . . . ?
C4A C3A C13A O15A 153.7(5) . . . . ?
C4A C3A C13A O14A -27.2(9) . . . . ?
C12A N7A C8A C6A 175.0(5) . . . . ?
C12A N7A C8A C9A -1.8(9) . . . . ?
C3B C4B C5B C6B -1.3(9) . . . . ?
C3B C4B C17B O19B 66.2(7) . . . . ?
C3B C4B C17B O18B -116.4(7) . . . . ?
C8A N7A C12A C11A -0.6(10) . . . . ?
C8A C6A C5A C4A 177.2(6) . . . . ?
C12B N7B C8B C6B 177.0(5) . . . . ?
C12B N7B C8B C9B -2.7(8) . . . . ?
C9B N10B C11B C12B -2.6(10) . . . . ?
C9B C8B C6B N1B -178.7(5) . . . . ?
C9B C8B C6B C5B 1.7(9) . . . . ?
C5B C4B C3B C2B 1.1(8) . . . . ?
C5B C4B C3B C13B -174.6(5) . . . . ?
C5B C4B C17B O19B -114.1(6) . . . . ?
C5B C4B C17B O18B 63.3(9) . . . . ?
C11B N10B C9B C8B -0.8(9) . . . . ?
C17B C4B C3B C2B -179.2(6) . . . . ?
C17B C4B C3B C13B 5.2(9) . . . . ?
C17B C4B C5B C6B 178.9(5) . . . . ?
C9A N10A C11A C12A -0.6(12) . . . . ?
C11A N10A C9A C8A -1.8(12) . . . . ?
C20A O19A C17A O18A -1.3(10) . . . . ?
C20A O19A C17A C4A 179.2(5) . . . . ?
C16A O15A C13A O14A -4.3(9) . . . . ?
C16A O15A C13A C3A 174.8(5) . . . . ?
C20B O19B C17B O18B 7.8(10) . . . . ?
C20B O19B C17B C4B -174.9(6) . . . . ?
C5D S2D O1D Cu01 125.1(4) . . . . ?
C16B O15B C13B O14B 1.7(11) . . . . ?
C16B O15B C13B C3B -176.7(7) . . . . ?
O3T S2T C5T F8T 170.3(9) . . . . ?
O3T S2T C5T F6T 46.2(11) . . . . ?
O3T S2T C5T F7T -72.0(11) . . . . ?
O4T S2T C5T F8T -68.4(11) . . . . ?
O4T S2T C5T F6T 167.5(10) . . . . ?
O4T S2T C5T F7T 49.3(11) . . . . ?
O1T S2T C5T F8T 53.0(11) . . . . ?
O1T S2T C5T F6T -71.1(11) . . . . ?
O1T S2T C5T F7T 170.7(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.915
####################################################################### 
# 
# 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_moc193
_database_code_depnum_ccdc_archive 'CCDC 2220150'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun' 'University of Ljubljana'
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H11 Ag N4 O7, 0.5(H2 O)'
_chemical_formula_sum            'C13 H12 Ag N4 O7.50'
_chemical_formula_weight         452.14
_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'
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'

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

_cell_length_a                   11.0042(12)
_cell_length_b                   12.8657(8)
_cell_length_c                   12.5820(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.436(13)
_cell_angle_gamma                90
_cell_volume                     1608.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2606
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7470
_cell_measurement_theta_min      4.0170
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6610
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  52.00   1.00   14.52    --   10.78 -99.00-180.00   67
  2  ω    -83.00   9.00   1.00   14.52    --  -11.09 -57.00 -60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0153685000
_diffrn_orient_matrix_UB_12      0.0503230000
_diffrn_orient_matrix_UB_13      0.0253354000
_diffrn_orient_matrix_UB_21      -0.0568795000
_diffrn_orient_matrix_UB_22      0.0203719000
_diffrn_orient_matrix_UB_23      -0.0483108000
_diffrn_orient_matrix_UB_31      -0.0402472000
_diffrn_orient_matrix_UB_32      -0.0095742000
_diffrn_orient_matrix_UB_33      0.0303973000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2890
_reflns_number_total             3459
_reflns_odcompleteness_completeness 96.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+2.3713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C5A(H5A), C2A(H2A), C12A(H12A), C11A(H11A)
3.c Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C20A(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.17744(3) 0.60813(2) 0.28614(2) 0.03265(9) Uani 1 1 d . . . . .
O19A O 0.6409(2) 1.08110(17) 0.22704(19) 0.0348(5) Uani 1 1 d . . . . .
O15A O 0.9086(2) 1.09495(16) 0.4017(2) 0.0343(5) Uani 1 1 d . . . . .
O14A O 0.9179(2) 1.17844(18) 0.5614(2) 0.0384(5) Uani 1 1 d . . . . .
O18A O 0.7156(3) 0.92029(18) 0.2193(2) 0.0410(6) Uani 1 1 d . . . . .
O1B O 0.1265(2) 0.44708(19) 0.3540(2) 0.0417(6) Uani 1 1 d . . . . .
N10A N 0.3351(3) 0.6849(2) 0.4454(2) 0.0290(5) Uani 1 1 d . . . . .
N7A N 0.5168(2) 0.79837(19) 0.6349(2) 0.0253(5) Uani 1 1 d . . . . .
N1A N 0.6806(3) 0.94372(18) 0.6048(2) 0.0262(5) Uani 1 1 d . . . . .
N2B N 0.2204(3) 0.3859(2) 0.3673(2) 0.0319(6) Uani 1 1 d . . . . .
O3B O 0.3263(3) 0.4193(2) 0.3702(3) 0.0659(9) Uani 1 1 d . . . . .
C8A C 0.5098(3) 0.8111(2) 0.5261(2) 0.0229(6) Uani 1 1 d . . . . .
C4A C 0.6905(3) 0.9745(2) 0.3898(2) 0.0253(6) Uani 1 1 d . . . . .
O4B O 0.2034(3) 0.2917(2) 0.3673(4) 0.0737(10) Uani 1 1 d . . . . .
C6A C 0.6021(3) 0.8876(2) 0.5108(2) 0.0233(6) Uani 1 1 d . . . . .
C9A C 0.4177(3) 0.7545(2) 0.4324(3) 0.0284(6) Uani 1 1 d . . . . .
H9A H 0.413210 0.765366 0.357724 0.034 Uiso 1 1 calc R U . . .
C5A C 0.6053(3) 0.9007(2) 0.4016(3) 0.0262(6) Uani 1 1 d . . . . .
H5A H 0.550726 0.860251 0.337579 0.031 Uiso 1 1 calc R U . . .
C3A C 0.7732(3) 1.0319(2) 0.4881(2) 0.0246(6) Uani 1 1 d . . . . .
C2A C 0.7639(3) 1.0136(2) 0.5934(3) 0.0282(6) Uani 1 1 d . . . . .
H2A H 0.818485 1.052136 0.659247 0.034 Uiso 1 1 calc R U . . .
C17A C 0.6859(3) 0.9876(2) 0.2690(3) 0.0276(6) Uani 1 1 d . . . . .
C12A C 0.4356(3) 0.7281(2) 0.6479(3) 0.0283(6) Uani 1 1 d . . . . .
H12A H 0.439444 0.717179 0.722352 0.034 Uiso 1 1 calc R U . . .
C11A C 0.3461(3) 0.6710(2) 0.5546(3) 0.0296(6) Uani 1 1 d . . . . .
H11A H 0.292159 0.621803 0.567677 0.036 Uiso 1 1 calc R U . . .
C13A C 0.8741(3) 1.1104(2) 0.4896(3) 0.0285(6) Uani 1 1 d . . . . .
C16A C 0.9947(4) 1.1737(3) 0.3873(3) 0.0370(7) Uani 1 1 d . . . . .
H16A H 1.012665 1.156278 0.321211 0.056 Uiso 1 1 calc R U . . .
H16B H 1.077931 1.176982 0.457168 0.056 Uiso 1 1 calc R U . . .
H16C H 0.950536 1.239986 0.373964 0.056 Uiso 1 1 calc R U . . .
C20A C 0.6376(5) 1.1058(3) 0.1132(3) 0.0555(11) Uani 1 1 d . . . . .
H20A H 0.583510 1.055478 0.056229 0.083 Uiso 1 1 calc R U . . .
H20B H 0.727468 1.104582 0.118979 0.083 Uiso 1 1 calc R U . . .
H20C H 0.599702 1.173798 0.089196 0.083 Uiso 1 1 calc R U . . .
O1W O 0.9777(12) 1.0552(9) 0.1324(9) 0.113(3) Uani 0.5 1 d G . P . .
H1WA H 1.042848 1.015313 0.140906 0.169 Uiso 0.5 1 d G U P . .
H1WB H 0.942145 1.070594 0.059618 0.169 Uiso 0.5 1 d G U P . .


_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 O1B 2.397(2) . ?
Ag1 N10A 2.240(3) . ?
Ag1 N7A 2.303(3) 4_575 ?
Ag1 N1A 2.392(2) 4_575 ?
O19A C17A 1.321(4) . ?
O19A C20A 1.452(4) . ?
O15A C13A 1.329(3) . ?
O15A C16A 1.451(4) . ?
O14A C13A 1.200(4) . ?
O18A C17A 1.194(4) . ?
O1B N2B 1.252(3) . ?
N10A C9A 1.334(4) . ?
N10A C11A 1.338(3) . ?
N7A C8A 1.347(3) . ?
N7A C12A 1.330(4) . ?
N1A C6A 1.338(4) . ?
N1A C2A 1.335(4) . ?
N2B O3B 1.228(4) . ?
N2B O4B 1.226(3) . ?
C8A C6A 1.485(4) . ?
C8A C9A 1.386(4) . ?
C4A C5A 1.387(4) . ?
C4A C3A 1.391(4) . ?
C4A C17A 1.508(4) . ?
C6A C5A 1.399(4) . ?
C9A H9A 0.9300 . ?
C5A H5A 0.9300 . ?
C3A C2A 1.393(4) . ?
C3A C13A 1.495(4) . ?
C2A H2A 0.9300 . ?
C12A H12A 0.9300 . ?
C12A C11A 1.376(4) . ?
C11A H11A 0.9300 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8499 . ?

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
N10A Ag1 O1B 105.81(9) . . ?
N10A Ag1 N7A 122.26(9) . 4_575 ?
N10A Ag1 N1A 130.80(9) . 4_575 ?
N7A Ag1 O1B 122.13(8) 4_575 . ?
N7A Ag1 N1A 71.20(8) 4_575 4_575 ?
N1A Ag1 O1B 101.54(8) 4_575 . ?
C17A O19A C20A 116.1(3) . . ?
C13A O15A C16A 115.8(2) . . ?
N2B O1B Ag1 106.61(17) . . ?
C9A N10A Ag1 119.52(19) . . ?
C9A N10A C11A 116.7(3) . . ?
C11A N10A Ag1 123.6(2) . . ?
C8A N7A Ag1 117.70(19) . 4_676 ?
C12A N7A Ag1 124.82(18) . 4_676 ?
C12A N7A C8A 117.4(3) . . ?
C6A N1A Ag1 115.10(18) . 4_676 ?
C2A N1A Ag1 125.6(2) . 4_676 ?
C2A N1A C6A 118.8(2) . . ?
O3B N2B O1B 120.1(3) . . ?
O4B N2B O1B 120.3(3) . . ?
O4B N2B O3B 119.2(3) . . ?
N7A C8A C6A 117.9(3) . . ?
N7A C8A C9A 120.1(3) . . ?
C9A C8A C6A 121.9(2) . . ?
C5A C4A C3A 118.9(2) . . ?
C5A C4A C17A 116.9(3) . . ?
C3A C4A C17A 124.2(3) . . ?
N1A C6A C8A 117.5(2) . . ?
N1A C6A C5A 121.6(3) . . ?
C5A C6A C8A 120.9(3) . . ?
N10A C9A C8A 122.4(3) . . ?
N10A C9A H9A 118.8 . . ?
C8A C9A H9A 118.8 . . ?
C4A C5A C6A 119.4(3) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
C4A C3A C2A 117.9(3) . . ?
C4A C3A C13A 124.7(3) . . ?
C2A C3A C13A 117.4(3) . . ?
N1A C2A C3A 123.4(3) . . ?
N1A C2A H2A 118.3 . . ?
C3A C2A H2A 118.3 . . ?
O19A C17A C4A 110.4(2) . . ?
O18A C17A O19A 126.2(3) . . ?
O18A C17A C4A 123.3(3) . . ?
N7A C12A H12A 119.0 . . ?
N7A C12A C11A 122.0(3) . . ?
C11A C12A H12A 119.0 . . ?
N10A C11A C12A 121.4(3) . . ?
N10A C11A H11A 119.3 . . ?
C12A C11A H11A 119.3 . . ?
O15A C13A C3A 111.4(3) . . ?
O14A C13A O15A 124.7(3) . . ?
O14A C13A C3A 123.9(3) . . ?
O15A C16A H16A 109.5 . . ?
O15A C16A H16B 109.5 . . ?
O15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O19A C20A H20A 109.5 . . ?
O19A C20A H20B 109.5 . . ?
O19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O1B N2B O3B 15.3(4) . . . . ?
Ag1 O1B N2B O4B -158.3(3) . . . . ?
Ag1 N10A C9A C8A 174.5(2) . . . . ?
Ag1 N10A C11A C12A -173.1(2) . . . . ?
Ag1 N7A C8A C6A -2.5(3) 4_676 . . . ?
Ag1 N7A C8A C9A 178.1(2) 4_676 . . . ?
Ag1 N7A C12A C11A -176.7(2) 4_676 . . . ?
Ag1 N1A C6A C8A 8.2(3) 4_676 . . . ?
Ag1 N1A C6A C5A -172.4(2) 4_676 . . . ?
Ag1 N1A C2A C3A 171.8(2) 4_676 . . . ?
N7A C8A C6A N1A -4.1(4) . . . . ?
N7A C8A C6A C5A 176.5(3) . . . . ?
N7A C8A C9A N10A -1.2(4) . . . . ?
N7A C12A C11A N10A -1.1(5) . . . . ?
N1A C6A C5A C4A -0.8(4) . . . . ?
C8A N7A C12A C11A -0.9(4) . . . . ?
C8A C6A C5A C4A 178.5(3) . . . . ?
C4A C3A C2A N1A 0.5(4) . . . . ?
C4A C3A C13A O15A -21.2(4) . . . . ?
C4A C3A C13A O14A 158.8(3) . . . . ?
C6A N1A C2A C3A 0.3(4) . . . . ?
C6A C8A C9A N10A 179.4(3) . . . . ?
C9A N10A C11A C12A 1.8(4) . . . . ?
C9A C8A C6A N1A 175.3(3) . . . . ?
C9A C8A C6A C5A -4.0(4) . . . . ?
C5A C4A C3A C2A -1.4(4) . . . . ?
C5A C4A C3A C13A 177.1(3) . . . . ?
C5A C4A C17A O19A 115.1(3) . . . . ?
C5A C4A C17A O18A -62.9(4) . . . . ?
C3A C4A C5A C6A 1.6(4) . . . . ?
C3A C4A C17A O19A -64.5(4) . . . . ?
C3A C4A C17A O18A 117.6(4) . . . . ?
C2A N1A C6A C8A -179.5(3) . . . . ?
C2A N1A C6A C5A -0.1(4) . . . . ?
C2A C3A C13A O15A 157.3(3) . . . . ?
C2A C3A C13A O14A -22.7(4) . . . . ?
C17A C4A C5A C6A -177.9(3) . . . . ?
C17A C4A C3A C2A 178.1(3) . . . . ?
C17A C4A C3A C13A -3.4(4) . . . . ?
C12A N7A C8A C6A -178.6(2) . . . . ?
C12A N7A C8A C9A 2.0(4) . . . . ?
C11A N10A C9A C8A -0.7(4) . . . . ?
C13A C3A C2A N1A -178.2(3) . . . . ?
C16A O15A C13A O14A -6.6(5) . . . . ?
C16A O15A C13A C3A 173.4(3) . . . . ?
C20A O19A C17A O18A -5.0(5) . . . . ?
C20A O19A C17A C4A 177.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.734


#===END
