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

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

data_190423a
_database_code_depnum_ccdc_archive 'CCDC 1954085'
loop_
_audit_author_name
_audit_author_address
'Xing-Dong Xu'
;Shandong University
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H40 N4 O4'
_chemical_formula_sum            'C50 H40 N4 O4'
_chemical_formula_weight         760.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1001(2)
_cell_length_b                   13.0329(2)
_cell_length_c                   25.4723(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.6540(10)
_cell_angle_gamma                90
_cell_volume                     4008.80(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9532
_cell_measurement_temperature    213.00(2)
_cell_measurement_theta_max      75.9770
_cell_measurement_theta_min      3.4330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23739
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         3.477
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      213.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  24.00   1.00    0.20    --  -48.45  49.00 115.00   86
  2  ω    -22.00  25.00   1.00    0.20    --   48.45 -49.00 -32.00   47
  3  ω     37.00  79.00   1.00    0.20    --   48.45  49.00 115.00   42
  4  ω     83.00 120.00   1.00    0.20    --   48.45  49.00 115.00   37
  5  ω   -140.00-115.00   1.00    1.50    --  -86.25 -49.00 -32.00   25
  6  ω    -97.00 -60.00   1.00    1.50    --  -86.25  49.00 115.00   37
  7  ω     34.00 117.00   1.00    1.50    --  106.49 -49.00 -32.00   83
  8  ω     93.00 178.00   1.00    1.50    --  106.49  49.00 115.00   85
  9  ω   -120.00 -35.00   1.00    0.20    --  -48.45 -49.00 -32.00   85
 10  ω    -91.00 -13.00   1.00    1.50    --  -86.25 125.00-180.00   78
 11  ω     35.00 119.00   1.00    1.50    --  106.49 -45.00  90.00   84
 12  ω     34.00 123.00   1.00    1.50    --  106.49 -61.00  60.00   89
 13  ω     31.00 119.00   1.00    1.50    --  106.49 -15.00 120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1022870000
_diffrn_orient_matrix_UB_12      -0.0529137000
_diffrn_orient_matrix_UB_13      -0.0271297000
_diffrn_orient_matrix_UB_21      -0.0280431000
_diffrn_orient_matrix_UB_22      -0.0470074000
_diffrn_orient_matrix_UB_23      0.0530270000
_diffrn_orient_matrix_UB_31      -0.0709145000
_diffrn_orient_matrix_UB_32      0.0946269000
_diffrn_orient_matrix_UB_33      0.0112504000
_diffrn_oxdiff_ac3_digest_frames 
;
01f640324099cdd2e4f49d26dd69ee9b9e00866e051
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5607
_reflns_number_total             7052
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.031
_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)+(0.0479P)²+0.8364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1051
_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:
 C3(H3), C8(H8), C12(H12), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C22(H22), C24(H24), C25(H25), C27(H27), C29(H29), C30(H30), C31(H31),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C)
;
_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
O1 O 0.16878(11) 1.16481(9) 0.62831(6) 0.0570(3) Uani 1 1 d . . . . .
O2 O 0.36939(16) 0.15184(11) 0.81013(5) 0.0740(4) Uani 1 1 d . . . . .
O3 O 0.46989(12) -0.07696(9) 0.34887(5) 0.0529(3) Uani 1 1 d . . . . .
O4 O 0.12161(12) 0.94477(9) 0.24687(5) 0.0569(3) Uani 1 1 d . . . . .
N1 N 0.13429(11) 1.00081(9) 0.59780(5) 0.0370(3) Uani 1 1 d . . . . .
N2 N 0.39934(12) 0.26952(10) 0.74493(5) 0.0416(3) Uani 1 1 d . . . . .
N3 N 0.40328(11) 0.04049(9) 0.40695(5) 0.0361(3) Uani 1 1 d . . . . .
N4 N 0.12529(11) 0.79335(10) 0.29366(5) 0.0378(3) Uani 1 1 d . . . . .
C1 C 0.20500(12) 0.53988(10) 0.44097(5) 0.0297(3) Uani 1 1 d . . . . .
C2 C 0.31069(12) 0.48257(10) 0.58479(5) 0.0304(3) Uani 1 1 d . . . . .
C3 C 0.24881(12) 0.63494(10) 0.42807(5) 0.0307(3) Uani 1 1 d . . . . .
H3 H 0.3014 0.6665 0.4516 0.037 Uiso 1 1 calc R . . . .
C4 C 0.27809(12) 0.37598(10) 0.48225(5) 0.0307(3) Uani 1 1 d . . . . .
C5 C 0.10843(12) 0.82818(11) 0.56645(5) 0.0309(3) Uani 1 1 d . . . . .
C6 C 0.25157(12) 0.53119(10) 0.53790(5) 0.0307(3) Uani 1 1 d . . . . .
C7 C 0.20142(12) 0.63326(10) 0.54767(5) 0.0305(3) Uani 1 1 d . . . . .
C8 C 0.21636(12) 0.68364(11) 0.38146(6) 0.0320(3) Uani 1 1 d . . . . .
H8 H 0.2477 0.7474 0.3736 0.038 Uiso 1 1 calc R . . . .
C9 C 0.13781(12) 0.63961(11) 0.34590(5) 0.0314(3) Uani 1 1 d . . . . .
C10 C 0.24484(12) 0.48477(10) 0.49010(5) 0.0310(3) Uani 1 1 d . . . . .
C11 C 0.41812(12) 0.38378(11) 0.67230(5) 0.0324(3) Uani 1 1 d . . . . .
C12 C 0.21561(13) 0.80330(11) 0.58582(6) 0.0352(3) Uani 1 1 d . . . . .
H12 H 0.2581 0.8523 0.6052 0.042 Uiso 1 1 calc R . . . .
C13 C 0.06238(12) 0.93226(11) 0.57512(5) 0.0327(3) Uani 1 1 d . . . . .
C14 C 0.24418(12) 0.29755(11) 0.51519(6) 0.0324(3) Uani 1 1 d . . . . .
H14 H 0.2020 0.3139 0.5438 0.039 Uiso 1 1 calc R . . . .
C15 C 0.33505(12) 0.16877(10) 0.46451(6) 0.0312(3) Uani 1 1 d . . . . .
C16 C 0.42141(13) 0.45503(11) 0.58473(6) 0.0353(3) Uani 1 1 d . . . . .
H16 H 0.4609 0.4688 0.5549 0.042 Uiso 1 1 calc R . . . .
C17 C 0.47466(13) 0.40755(12) 0.62791(6) 0.0362(3) Uani 1 1 d . . . . .
H17 H 0.5502 0.3911 0.6273 0.043 Uiso 1 1 calc R . . . .
C18 C 0.26029(13) 0.70764(11) 0.57689(6) 0.0346(3) Uani 1 1 d . . . . .
H18 H 0.3322 0.6926 0.5909 0.041 Uiso 1 1 calc R . . . .
C19 C 0.09328(13) 0.65737(11) 0.52925(6) 0.0352(3) Uani 1 1 d . . . . .
H19 H 0.0507 0.6080 0.5102 0.042 Uiso 1 1 calc R . . . .
C20 C 0.12584(13) 0.49631(11) 0.40542(6) 0.0356(3) Uani 1 1 d . . . . .
H20 H 0.0950 0.4323 0.4131 0.043 Uiso 1 1 calc R . . . .
C21 C 0.36485(12) 0.05993(11) 0.45458(6) 0.0332(3) Uani 1 1 d . . . . .
C22 C 0.27191(13) 0.19651(11) 0.50620(6) 0.0333(3) Uani 1 1 d . . . . .
H22 H 0.2476 0.1452 0.5287 0.040 Uiso 1 1 calc R . . . .
C23 C 0.47047(13) 0.32309(12) 0.71661(6) 0.0375(3) Uani 1 1 d . . . . .
C24 C 0.04782(13) 0.75236(11) 0.53855(6) 0.0359(3) Uani 1 1 d . . . . .
H24 H -0.0253 0.7663 0.5259 0.043 Uiso 1 1 calc R . . . .
C25 C 0.09205(13) 0.54568(11) 0.35910(6) 0.0366(3) Uani 1 1 d . . . . .
H25 H 0.0374 0.5154 0.3362 0.044 Uiso 1 1 calc R . . . .
C26 C 0.43302(13) -0.05451(11) 0.39669(6) 0.0383(3) Uani 1 1 d . . . . .
C27 C 0.25594(13) 0.46428(12) 0.63032(6) 0.0374(3) Uani 1 1 d . . . . .
H27 H 0.1825 0.4868 0.6323 0.045 Uiso 1 1 calc R . . . .
C28 C 0.10730(13) 0.69125(12) 0.29489(6) 0.0367(3) Uani 1 1 d . . . . .
C29 C 0.34040(14) 0.34805(11) 0.44033(6) 0.0360(3) Uani 1 1 d . . . . .
H29 H 0.3635 0.3991 0.4174 0.043 Uiso 1 1 calc R . . . .
C30 C 0.36895(13) 0.24688(11) 0.43176(6) 0.0366(3) Uani 1 1 d . . . . .
H30 H 0.4119 0.2306 0.4034 0.044 Uiso 1 1 calc R . . . .
C31 C 0.30773(13) 0.41358(12) 0.67260(6) 0.0378(3) Uani 1 1 d . . . . .
H31 H 0.2677 0.3989 0.7021 0.045 Uiso 1 1 calc R . . . .
C32 C 0.09851(14) 1.09508(11) 0.60560(6) 0.0401(4) Uani 1 1 d . . . . .
C33 C 0.10254(14) 0.84205(13) 0.24886(6) 0.0435(4) Uani 1 1 d . . . . .
C34 C 0.35675(13) -0.01638(11) 0.49197(7) 0.0391(3) Uani 1 1 d . . . . .
H34 H 0.3287 -0.0017 0.5247 0.047 Uiso 1 1 calc R . . . .
C35 C 0.42998(14) -0.13564(11) 0.43216(7) 0.0419(4) Uani 1 1 d . . . . .
H35 H 0.4539 -0.2017 0.4234 0.050 Uiso 1 1 calc R . . . .
C36 C 0.39098(14) -0.11557(11) 0.48012(7) 0.0418(4) Uani 1 1 d . . . . .
H36 H 0.3871 -0.1683 0.5051 0.050 Uiso 1 1 calc R . . . .
C37 C -0.00793(15) 1.12935(13) 0.59124(7) 0.0461(4) Uani 1 1 d . . . . .
H37 H -0.0292 1.1977 0.5967 0.055 Uiso 1 1 calc R . . . .
C38 C -0.04594(14) 0.95896(13) 0.56119(7) 0.0459(4) Uani 1 1 d . . . . .
H38 H -0.0960 0.9099 0.5467 0.055 Uiso 1 1 calc R . . . .
C39 C 0.06163(16) 0.79549(15) 0.20265(7) 0.0516(4) Uani 1 1 d . . . . .
H39 H 0.0473 0.8334 0.1716 0.062 Uiso 1 1 calc R . . . .
C40 C 0.44046(18) 0.20841(13) 0.78260(6) 0.0519(5) Uani 1 1 d . . . . .
C41 C 0.06597(17) 0.63836(14) 0.25093(7) 0.0508(4) Uani 1 1 d . . . . .
H41 H 0.0534 0.5673 0.2524 0.061 Uiso 1 1 calc R . . . .
C42 C 0.58337(16) 0.31854(17) 0.72776(7) 0.0551(5) Uani 1 1 d . . . . .
H42 H 0.6320 0.3577 0.7085 0.066 Uiso 1 1 calc R . . . .
C43 C 0.04325(18) 0.69284(16) 0.20433(7) 0.0570(5) Uani 1 1 d . . . . .
H43 H 0.0151 0.6583 0.1740 0.068 Uiso 1 1 calc R . . . .
C44 C -0.07982(15) 1.05951(14) 0.56894(8) 0.0519(4) Uani 1 1 d . . . . .
H44 H -0.1528 1.0792 0.5587 0.062 Uiso 1 1 calc R . . . .
C45 C 0.5523(2) 0.19670(17) 0.79574(7) 0.0654(6) Uani 1 1 d . . . . .
H45 H 0.5782 0.1511 0.8223 0.078 Uiso 1 1 calc R . . . .
C46 C 0.62362(19) 0.2541(2) 0.76850(8) 0.0713(7) Uani 1 1 d . . . . .
H46 H 0.7002 0.2504 0.7772 0.086 Uiso 1 1 calc R . . . .
C47 C 0.4866(2) 0.00736(14) 0.31426(8) 0.0635(6) Uani 1 1 d . . . . .
H47A H 0.5139 -0.0181 0.2817 0.095 Uiso 1 1 calc GR . . . .
H47B H 0.5403 0.0544 0.3309 0.095 Uiso 1 1 calc GR . . . .
H47C H 0.4170 0.0429 0.3067 0.095 Uiso 1 1 calc GR . . . .
C48 C 0.27724(19) 1.12884(16) 0.64509(9) 0.0688(6) Uani 1 1 d . . . . .
H48A H 0.3142 1.1038 0.6149 0.103 Uiso 1 1 calc GR . . . .
H48B H 0.2712 1.0737 0.6703 0.103 Uiso 1 1 calc GR . . . .
H48C H 0.3198 1.1847 0.6614 0.103 Uiso 1 1 calc GR . . . .
C49 C 0.1701(2) 0.98997(15) 0.29396(9) 0.0724(6) Uani 1 1 d . . . . .
H49A H 0.1832 1.0624 0.2881 0.109 Uiso 1 1 calc GR . . . .
H49B H 0.2398 0.9562 0.3038 0.109 Uiso 1 1 calc GR . . . .
H49C H 0.1202 0.9821 0.3220 0.109 Uiso 1 1 calc GR . . . .
C50 C 0.2534(2) 0.1716(2) 0.80021(11) 0.0977(10) Uani 1 1 d . . . . .
H50A H 0.2324 0.1590 0.7634 0.147 Uiso 1 1 calc GR . . . .
H50B H 0.2379 0.2425 0.8086 0.147 Uiso 1 1 calc GR . . . .
H50C H 0.2114 0.1267 0.8219 0.147 Uiso 1 1 calc GR . . . .


_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
O1 C32 1.349(2) . ?
O1 C48 1.433(3) . ?
O2 C40 1.361(3) . ?
O2 C50 1.434(3) . ?
O3 C26 1.356(2) . ?
O3 C47 1.431(2) . ?
O4 C33 1.360(2) . ?
O4 C49 1.428(3) . ?
N1 C13 1.351(2) . ?
N1 C32 1.3219(19) . ?
N2 C23 1.352(2) . ?
N2 C40 1.320(2) . ?
N3 C21 1.351(2) . ?
N3 C26 1.3201(19) . ?
N4 C28 1.349(2) . ?
N4 C33 1.319(2) . ?
C1 C3 1.395(2) . ?
C1 C10 1.4957(19) . ?
C1 C20 1.396(2) . ?
C2 C6 1.4937(19) . ?
C2 C16 1.387(2) . ?
C2 C27 1.392(2) . ?
C3 C8 1.381(2) . ?
C4 C10 1.4908(19) . ?
C4 C14 1.400(2) . ?
C4 C29 1.394(2) . ?
C5 C12 1.396(2) . ?
C5 C13 1.488(2) . ?
C5 C24 1.398(2) . ?
C6 C7 1.4897(19) . ?
C6 C10 1.357(2) . ?
C7 C18 1.390(2) . ?
C7 C19 1.398(2) . ?
C8 C9 1.394(2) . ?
C9 C25 1.394(2) . ?
C9 C28 1.489(2) . ?
C11 C17 1.393(2) . ?
C11 C23 1.487(2) . ?
C11 C31 1.391(2) . ?
C12 C18 1.384(2) . ?
C13 C38 1.380(2) . ?
C14 C22 1.382(2) . ?
C15 C21 1.4893(19) . ?
C15 C22 1.395(2) . ?
C15 C30 1.394(2) . ?
C16 C17 1.385(2) . ?
C19 C24 1.381(2) . ?
C20 C25 1.383(2) . ?
C21 C34 1.385(2) . ?
C23 C42 1.379(3) . ?
C26 C35 1.393(2) . ?
C27 C31 1.380(2) . ?
C28 C41 1.381(2) . ?
C29 C30 1.384(2) . ?
C32 C37 1.390(2) . ?
C33 C39 1.387(3) . ?
C34 C36 1.396(2) . ?
C35 C36 1.363(2) . ?
C37 C44 1.358(3) . ?
C38 C44 1.391(2) . ?
C39 C43 1.357(3) . ?
C40 C45 1.381(3) . ?
C41 C43 1.395(2) . ?
C42 C46 1.398(3) . ?
C45 C46 1.365(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 O1 C48 116.59(13) . . ?
C40 O2 C50 117.11(15) . . ?
C26 O3 C47 117.09(12) . . ?
C33 O4 C49 115.87(13) . . ?
C32 N1 C13 118.08(14) . . ?
C40 N2 C23 118.44(16) . . ?
C26 N3 C21 117.87(13) . . ?
C33 N4 C28 118.01(14) . . ?
C3 C1 C10 121.09(13) . . ?
C3 C1 C20 117.63(13) . . ?
C20 C1 C10 121.23(13) . . ?
C16 C2 C6 121.49(13) . . ?
C16 C2 C27 117.87(13) . . ?
C27 C2 C6 120.64(13) . . ?
C8 C3 C1 121.27(13) . . ?
C14 C4 C10 121.46(13) . . ?
C29 C4 C10 120.99(12) . . ?
C29 C4 C14 117.50(13) . . ?
C12 C5 C13 120.50(13) . . ?
C12 C5 C24 117.45(13) . . ?
C24 C5 C13 122.05(13) . . ?
C7 C6 C2 115.13(12) . . ?
C10 C6 C2 121.77(13) . . ?
C10 C6 C7 123.10(13) . . ?
C18 C7 C6 120.78(13) . . ?
C18 C7 C19 117.38(13) . . ?
C19 C7 C6 121.82(13) . . ?
C3 C8 C9 120.94(13) . . ?
C8 C9 C28 120.12(13) . . ?
C25 C9 C8 118.02(13) . . ?
C25 C9 C28 121.84(13) . . ?
C4 C10 C1 114.83(12) . . ?
C6 C10 C1 122.28(12) . . ?
C6 C10 C4 122.88(13) . . ?
C17 C11 C23 121.80(13) . . ?
C31 C11 C17 117.62(13) . . ?
C31 C11 C23 120.47(13) . . ?
C18 C12 C5 121.01(14) . . ?
N1 C13 C5 115.41(13) . . ?
N1 C13 C38 121.22(13) . . ?
C38 C13 C5 123.37(14) . . ?
C22 C14 C4 120.85(14) . . ?
C22 C15 C21 121.78(13) . . ?
C30 C15 C21 120.67(13) . . ?
C30 C15 C22 117.55(13) . . ?
C17 C16 C2 121.01(14) . . ?
C16 C17 C11 121.09(14) . . ?
C12 C18 C7 121.60(14) . . ?
C24 C19 C7 121.23(14) . . ?
C25 C20 C1 121.17(14) . . ?
N3 C21 C15 115.61(12) . . ?
N3 C21 C34 121.78(13) . . ?
C34 C21 C15 122.59(14) . . ?
C14 C22 C15 121.60(13) . . ?
N2 C23 C11 115.15(14) . . ?
N2 C23 C42 121.60(15) . . ?
C42 C23 C11 123.23(16) . . ?
C19 C24 C5 121.28(14) . . ?
C20 C25 C9 120.95(14) . . ?
O3 C26 C35 116.29(13) . . ?
N3 C26 O3 119.33(14) . . ?
N3 C26 C35 124.39(15) . . ?
C31 C27 C2 121.04(14) . . ?
N4 C28 C9 115.78(13) . . ?
N4 C28 C41 121.60(14) . . ?
C41 C28 C9 122.60(14) . . ?
C30 C29 C4 121.48(13) . . ?
C29 C30 C15 121.02(14) . . ?
C27 C31 C11 121.19(14) . . ?
O1 C32 C37 116.38(14) . . ?
N1 C32 O1 119.15(15) . . ?
N1 C32 C37 124.47(15) . . ?
O4 C33 C39 116.83(14) . . ?
N4 C33 O4 118.63(15) . . ?
N4 C33 C39 124.53(16) . . ?
C21 C34 C36 118.76(15) . . ?
C36 C35 C26 117.44(14) . . ?
C35 C36 C34 119.73(15) . . ?
C44 C37 C32 116.91(15) . . ?
C13 C38 C44 118.99(16) . . ?
C43 C39 C33 117.04(15) . . ?
O2 C40 C45 117.17(17) . . ?
N2 C40 O2 118.70(19) . . ?
N2 C40 C45 124.1(2) . . ?
C28 C41 C43 118.51(17) . . ?
C23 C42 C46 118.2(2) . . ?
C39 C43 C41 120.31(17) . . ?
C37 C44 C38 120.26(16) . . ?
C46 C45 C40 117.23(17) . . ?
C45 C46 C42 120.33(19) . . ?

_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 1.098
_oxdiff_exptl_absorpt_empirical_full_min 0.897
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_190628b
_database_code_depnum_ccdc_archive 'CCDC 1954086'
loop_
_audit_author_name
_audit_author_address
'Xing-Dong Xu'
;Shandong University
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;
_audit_creation_date             2019-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H40 Ag2 F6 N4 O10 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H44 Ag2 Cl4 F6 N4 O10 S2'
_chemical_formula_weight         1444.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         AgCNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.17488(10)
_cell_length_b                   36.4687(5)
_cell_length_c                   15.21799(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.2503(9)
_cell_angle_gamma                90
_cell_volume                     5637.77(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14101
_cell_measurement_temperature    173.00(2)
_cell_measurement_theta_max      76.1530
_cell_measurement_theta_min      4.7770
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    8.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30528
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.352
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00   0.00   1.00    1.24    --  -48.45 111.00  23.00   83
  2  ω     21.00  83.00   1.00    1.24    --   48.45-111.00 -70.00   62
  3  ω   -120.00 -70.00   1.00    1.24    --  -48.45-125.00   0.00   50
  4  ω   -120.00 -70.00   1.00    1.24    --  -48.45-125.00  90.00   50
  5  ω   -149.00 -80.00   1.00    4.95    --  -86.25-111.00 -70.00   69
  6  ω    -73.00 -48.00   1.00    4.95    --  -86.25 111.00  23.00   25
  7  ω     86.00 112.00   1.00    4.95    --  106.49-111.00 -70.00   26
  8  ω    110.00 175.00   1.00    4.95    --  106.49 111.00  23.00   65
  9  ω     34.00 119.00   1.00    4.95    --  106.49 -57.00 120.00   85
 10  ω     40.00 129.00   1.00    4.95    --  106.49 -77.00 -60.00   89
 11  ω     92.00 164.00   1.00    4.95    --  106.49  57.00-180.00   72
 12  ω     51.00 126.00   1.00    4.95    --  106.49 -77.00  60.00   75
 13  ω     98.00 164.00   1.00    4.95    --  106.49  57.00  90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0216671000
_diffrn_orient_matrix_UB_12      0.0378442000
_diffrn_orient_matrix_UB_13      0.0433060000
_diffrn_orient_matrix_UB_21      -0.0251486000
_diffrn_orient_matrix_UB_22      -0.0167456000
_diffrn_orient_matrix_UB_23      0.0904489000
_diffrn_orient_matrix_UB_31      0.1480513000
_diffrn_orient_matrix_UB_32      -0.0083964000
_diffrn_orient_matrix_UB_33      0.0149279000
_diffrn_oxdiff_ac3_digest_frames 
;
01ae447d90fd977b99fb97f0347ca0840400817133d
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8085
_reflns_number_total             9873
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9873
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.093
_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)+(0.0579P)²+27.6982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1534
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim C1: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
3.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C29(H29),
  C31(H31), C32(H32), C33(H33), C35(H35), C37(H37), C39(H39), C42(H42),
 C43(H43), C45(H45), C47(H47), C48(H48), C50(H50)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.05154(4) 0.13033(2) 0.67440(3) 0.02247(13) Uani 1 1 d . . . . .
Ag2 Ag -0.55511(4) -0.14224(2) 0.84990(3) 0.02311(13) Uani 1 1 d . . . . .
S1 S -0.14316(14) 0.18593(4) 0.84258(10) 0.0268(3) Uani 1 1 d . . . . .
S2CA S -0.36134(13) -0.18134(4) 0.67197(10) 0.0229(3) Uani 1 1 d . . . . .
F1 F -0.2445(5) -0.20056(14) 0.8232(3) 0.0524(12) Uani 1 1 d . . . . .
F2 F -0.2544(6) 0.19855(17) 0.6862(3) 0.0693(16) Uani 1 1 d . . . . .
F3 F -0.3396(5) -0.24502(13) 0.7513(4) 0.0635(14) Uani 1 1 d . . . . .
F4 F -0.1585(5) -0.22350(14) 0.7116(3) 0.0550(13) Uani 1 1 d . . . . .
F5 F -0.2680(9) 0.24256(19) 0.7751(5) 0.116(3) Uani 1 1 d . . . . .
F6 F -0.0853(9) 0.2306(2) 0.7178(6) 0.126(3) Uani 1 1 d . . . . .
O1 O -0.3713(5) -0.19935(14) 0.5882(3) 0.0381(11) Uani 1 1 d . . . . .
O2 O -0.2778(5) -0.14960(14) 0.6776(4) 0.0425(12) Uani 1 1 d . . . . .
O3 O 0.0638(4) 0.19317(13) 0.5616(3) 0.0292(10) Uani 1 1 d . . . . .
O4 O 0.3161(4) 0.15942(13) 0.6750(3) 0.0327(10) Uani 1 1 d . U . . .
O5 O -0.8014(4) -0.17325(13) 0.8423(3) 0.0319(10) Uani 1 1 d . . . . .
O6 O -0.5544(4) -0.20551(12) 0.9595(3) 0.0309(10) Uani 1 1 d . . . . .
O7 O -0.4856(4) -0.17698(14) 0.7124(3) 0.0345(11) Uani 1 1 d . . . . .
O8 O -0.0892(5) 0.21039(16) 0.9086(4) 0.0508(14) Uani 1 1 d . . . . .
O9 O -0.0487(5) 0.16232(18) 0.8056(4) 0.0546(16) Uani 1 1 d . . . . .
O10 O -0.2635(6) 0.1686(2) 0.8616(4) 0.0637(18) Uani 1 1 d . . . . .
N1 N -0.7360(4) -0.12355(13) 0.7711(3) 0.0187(10) Uani 1 1 d . . . . .
N2 N 0.2377(4) 0.11064(14) 0.7432(3) 0.0213(10) Uani 1 1 d . . . . .
N3 N -0.4142(5) -0.15907(13) 0.9576(3) 0.0196(10) Uani 1 1 d . . . . .
N4 N -0.0886(4) 0.14984(13) 0.5668(3) 0.0182(10) Uani 1 1 d . . . . .
C1 C 0.4257(7) 0.1804(2) 0.6466(6) 0.0436(17) Uani 1 1 d . U . . .
H1A H 0.3962 0.1962 0.5974 0.065 Uiso 1 1 calc GR . . . .
H1B H 0.4940 0.1636 0.6277 0.065 Uiso 1 1 calc GR . . . .
H1C H 0.4616 0.1955 0.6955 0.065 Uiso 1 1 calc GR . . . .
C2 C -0.4248(5) -0.02335(16) 0.7063(3) 0.0177(11) Uani 1 1 d . . . . .
C3 C -0.2641(5) 0.06697(15) 0.7227(4) 0.0167(11) Uani 1 1 d . . . . .
H3 H -0.2614 0.0668 0.7852 0.020 Uiso 1 1 calc R . . . .
C4 C -0.0818(5) 0.00869(15) 0.7912(4) 0.0177(11) Uani 1 1 d . . . . .
C5 C -0.2022(6) 0.13345(16) 0.5400(4) 0.0189(12) Uani 1 1 d . . . . .
C6 C -0.9018(7) -0.1933(2) 0.8828(5) 0.0367(16) Uani 1 1 d . . . . .
H6A H -0.9470 -0.2093 0.8393 0.055 Uiso 1 1 calc GR . . . .
H6B H -0.9653 -0.1761 0.9061 0.055 Uiso 1 1 calc GR . . . .
H6C H -0.8622 -0.2081 0.9311 0.055 Uiso 1 1 calc GR . . . .
C7 C -0.2822(5) 0.06859(16) 0.5402(4) 0.0211(12) Uani 1 1 d . . . . .
H7 H -0.2913 0.0692 0.4777 0.025 Uiso 1 1 calc R . . . .
C8 C -0.2727(5) -0.10683(16) 0.9398(3) 0.0178(11) Uani 1 1 d . . . . .
C9 C 0.4687(6) 0.1010(2) 0.8442(4) 0.0299(15) Uani 1 1 d . . . . .
H9 H 0.5477 0.0979 0.8798 0.036 Uiso 1 1 calc R . . . .
C10 C 0.1385(5) 0.05554(16) 0.7984(4) 0.0174(11) Uani 1 1 d . . . . .
C11 C 0.3636(6) 0.07593(18) 0.8504(4) 0.0246(13) Uani 1 1 d . . . . .
H11 H 0.3714 0.0556 0.8893 0.029 Uiso 1 1 calc R . . . .
C12 C 0.0844(6) 0.04377(17) 0.8755(4) 0.0229(13) Uani 1 1 d . . . . .
H12 H 0.1218 0.0517 0.9309 0.027 Uiso 1 1 calc R . . . .
C13 C -0.8796(6) -0.08818(19) 0.6757(4) 0.0263(13) Uani 1 1 d . . . . .
H13 H -0.8937 -0.0678 0.6375 0.032 Uiso 1 1 calc R . . . .
C14 C -0.7575(5) -0.09430(16) 0.7168(4) 0.0179(11) Uani 1 1 d . . . . .
C15 C -0.3472(5) -0.04843(16) 0.8842(3) 0.0167(11) Uani 1 1 d . . . . .
H15 H -0.4138 -0.0302 0.8791 0.020 Uiso 1 1 calc R . . . .
C16 C -0.9619(6) -0.14178(18) 0.7455(4) 0.0273(14) Uani 1 1 d . . . . .
H16 H -1.0305 -0.1586 0.7562 0.033 Uiso 1 1 calc R . . . .
C17 C -0.1272(6) -0.06806(17) 0.8604(4) 0.0234(12) Uani 1 1 d . . . . .
H17 H -0.0433 -0.0637 0.8381 0.028 Uiso 1 1 calc R . . . .
C18 C -0.2827(6) 0.14789(17) 0.4709(4) 0.0222(12) Uani 1 1 d . . . . .
H18 H -0.3624 0.1360 0.4519 0.027 Uiso 1 1 calc R . . . .
C19 C -0.0183(6) 0.01821(16) 0.7146(4) 0.0214(12) Uani 1 1 d . . . . .
H19 H -0.0493 0.0082 0.6597 0.026 Uiso 1 1 calc R . . . .
C20 C -0.2120(6) -0.15781(18) 1.0458(4) 0.0248(13) Uani 1 1 d . . . . .
H20 H -0.1316 -0.1459 1.0629 0.030 Uiso 1 1 calc R . . . .
C21 C 0.4560(6) 0.12957(19) 0.7868(4) 0.0273(14) Uani 1 1 d . . . . .
H21 H 0.5255 0.1467 0.7818 0.033 Uiso 1 1 calc R . . . .
C22 C -0.5517(6) -0.00869(17) 0.7082(4) 0.0238(12) Uani 1 1 d . . . . .
H22 H -0.5640 0.0171 0.7088 0.029 Uiso 1 1 calc R . . . .
C23 C 0.2491(5) 0.08167(16) 0.7987(3) 0.0176(11) Uani 1 1 d . . . . .
C24 C -0.1480(5) -0.10007(17) 0.9080(4) 0.0220(12) Uani 1 1 d . . . . .
H24 H -0.0785 -0.1172 0.9187 0.026 Uiso 1 1 calc R . . . .
C25 C 0.3394(5) 0.13316(17) 0.7361(4) 0.0224(12) Uani 1 1 d . . . . .
C26 C -0.8358(5) -0.14609(17) 0.7851(4) 0.0211(12) Uani 1 1 d . . . . .
C27 C -0.2977(5) -0.14222(16) 0.9833(3) 0.0169(11) Uani 1 1 d . . . . .
C28 C -0.3057(5) -0.00030(15) 0.7247(4) 0.0173(11) Uani 1 1 d . . . . .
C29 C -0.2348(5) 0.09920(16) 0.6784(4) 0.0205(12) Uani 1 1 d . . . . .
H29 H -0.2118 0.1208 0.7108 0.025 Uiso 1 1 calc R . . . .
C30 C -0.2974(5) 0.03505(16) 0.6760(4) 0.0196(12) Uani 1 1 d . . . . .
C31 C -0.3118(5) 0.03655(16) 0.5850(4) 0.0200(12) Uani 1 1 d . . . . .
H31 H -0.3421 0.0156 0.5529 0.024 Uiso 1 1 calc R . . . .
C32 C 0.0883(5) 0.04188(17) 0.7175(4) 0.0208(12) Uani 1 1 d . . . . .
H32 H 0.1272 0.0488 0.6647 0.025 Uiso 1 1 calc R . . . .
C33 C -0.9826(6) -0.11242(19) 0.6907(4) 0.0284(14) Uani 1 1 d . . . . .
H33 H -1.0672 -0.1084 0.6627 0.034 Uiso 1 1 calc R . . . .
C34 C -0.6452(5) -0.06994(16) 0.7054(3) 0.0160(11) Uani 1 1 d . . . . .
C35 C -0.5194(5) -0.08408(16) 0.6949(3) 0.0163(11) Uani 1 1 d . . . . .
H35 H -0.5078 -0.1097 0.6881 0.020 Uiso 1 1 calc R . . . .
C36 C -0.2268(5) -0.04257(16) 0.8453(4) 0.0178(11) Uani 1 1 d . . . . .
C37 C -0.0226(5) 0.02084(17) 0.8718(4) 0.0207(12) Uani 1 1 d . . . . .
H37 H -0.0577 0.0130 0.9252 0.025 Uiso 1 1 calc R . . . .
C38 C -0.2393(5) 0.09979(16) 0.5867(4) 0.0185(11) Uani 1 1 d . . . . .
C39 C -0.1273(6) 0.19668(17) 0.4578(4) 0.0241(13) Uani 1 1 d . . . . .
H39 H -0.0990 0.2185 0.4303 0.029 Uiso 1 1 calc R . . . .
C40 C -0.2726(7) -0.2144(2) 0.7436(5) 0.0348(15) Uani 1 1 d . . . . .
C41 C -0.4427(5) -0.19143(16) 0.9939(4) 0.0183(11) Uani 1 1 d . . . . .
C42 C -0.2433(6) -0.19077(19) 1.0834(4) 0.0291(14) Uani 1 1 d . . . . .
H42 H -0.1846 -0.2015 1.1268 0.035 Uiso 1 1 calc R . . . .
C43 C -0.6599(5) -0.03197(17) 0.7093(4) 0.0227(12) Uani 1 1 d . . . . .
H43 H -0.7455 -0.0218 0.7127 0.027 Uiso 1 1 calc R . . . .
C44 C -0.2094(5) -0.01078(16) 0.7845(3) 0.0174(11) Uani 1 1 d . . . . .
C45 C -0.4124(5) -0.06116(16) 0.6943(3) 0.0162(11) Uani 1 1 d . . . . .
H45 H -0.3280 -0.0712 0.6855 0.019 Uiso 1 1 calc R . . . .
C46 C -0.0519(5) 0.18039(16) 0.5275(4) 0.0204(12) Uani 1 1 d . . . . .
C47 C -0.3588(6) -0.20807(18) 1.0585(4) 0.0282(14) Uani 1 1 d . . . . .
H47 H -0.3816 -0.2308 1.0843 0.034 Uiso 1 1 calc R . . . .
C48 C -0.3695(5) -0.08021(15) 0.9295(3) 0.0154(11) Uani 1 1 d . . . . .
H48 H -0.4522 -0.0840 0.9541 0.019 Uiso 1 1 calc R . . . .
C49 C 0.1127(6) 0.22690(18) 0.5274(5) 0.0305(14) Uani 1 1 d . . . . .
H49A H 0.1360 0.2232 0.4664 0.046 Uiso 1 1 calc GR . . . .
H49B H 0.1909 0.2347 0.5631 0.046 Uiso 1 1 calc GR . . . .
H49C H 0.0446 0.2458 0.5292 0.046 Uiso 1 1 calc GR . . . .
C50 C -0.2435(6) 0.17984(17) 0.4309(4) 0.0266(13) Uani 1 1 d . . . . .
H50 H -0.2976 0.1902 0.3844 0.032 Uiso 1 1 calc R . . . .
C51 C -0.5986(7) -0.2396(2) 0.9929(6) 0.0424(18) Uani 1 1 d . . . . .
H51A H -0.6749 -0.2482 0.9565 0.064 Uiso 1 1 calc GR . . . .
H51B H -0.6236 -0.2363 1.0537 0.064 Uiso 1 1 calc GR . . . .
H51C H -0.5276 -0.2577 0.9917 0.064 Uiso 1 1 calc GR . . . .
C52 C -0.1944(10) 0.2163(3) 0.7524(6) 0.054(2) Uani 1 1 d . . . . .
Cl2 Cl 0.40385(19) 0.08357(8) 0.54769(14) 0.0651(7) Uani 1 1 d . . . . .
Cl3 Cl 0.1456(2) 0.06008(8) 0.47953(14) 0.0670(7) Uani 1 1 d . . . . .
C53 C 0.2515(8) 0.0976(3) 0.5020(5) 0.049(2) Uani 1 1 d . . . . .
H53A H 0.2642 0.1112 0.4468 0.059 Uiso 1 1 calc R . . . .
H53B H 0.2103 0.1145 0.5433 0.059 Uiso 1 1 calc R . . . .
Cl1 Cl -0.7858(2) -0.09870(6) 1.00162(14) 0.0554(5) Uani 1 1 d . . . . .
Cl4 Cl -0.66584(18) -0.02648(6) 0.99046(14) 0.0504(5) Uani 1 1 d . . . . .
C54 C -0.7677(11) -0.0595(3) 0.9382(6) 0.062(3) Uani 1 1 d . . . . .
H54A H -0.8556 -0.0486 0.9243 0.075 Uiso 1 1 calc R . . . .
H54B H -0.7304 -0.0665 0.8819 0.075 Uiso 1 1 calc R . . . .


_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 O9 2.572(5) . ?
Ag1 N2 2.231(5) . ?
Ag1 N4 2.227(5) . ?
Ag2 O7 2.579(5) . ?
Ag2 N1 2.245(5) . ?
Ag2 N3 2.203(5) . ?
S1 O8 1.429(5) . ?
S1 O9 1.429(5) . ?
S1 O10 1.423(6) . ?
S1 C52 1.816(9) . ?
S2CA O1 1.433(5) . ?
S2CA O2 1.436(5) . ?
S2CA O7 1.446(4) . ?
S2CA C40 1.829(7) . ?
F1 C40 1.327(8) . ?
F2 C52 1.317(10) . ?
F3 C40 1.316(9) . ?
F4 C40 1.327(8) . ?
F5 C52 1.275(11) . ?
F6 C52 1.361(12) . ?
O3 C46 1.343(7) . ?
O3 C49 1.436(7) . ?
O4 C1 1.438(8) . ?
O4 C25 1.346(8) . ?
O5 C6 1.424(7) . ?
O5 C26 1.351(8) . ?
O6 C41 1.327(7) . ?
O6 C51 1.426(8) . ?
N1 C14 1.359(8) . ?
N1 C26 1.333(8) . ?
N2 C23 1.353(8) . ?
N2 C25 1.330(8) . ?
N3 C27 1.372(7) . ?
N3 C41 1.341(7) . ?
N4 C5 1.344(7) . ?
N4 C46 1.328(8) . ?
C2 C22 1.400(8) . ?
C2 C28 1.488(8) . ?
C2 C45 1.398(8) . ?
C3 C29 1.396(8) . ?
C3 C30 1.395(8) . ?
C4 C19 1.408(8) . ?
C4 C37 1.407(8) . ?
C4 C44 1.478(8) . ?
C5 C18 1.398(8) . ?
C5 C38 1.478(8) . ?
C7 C31 1.395(8) . ?
C7 C38 1.397(8) . ?
C8 C24 1.405(8) . ?
C8 C27 1.479(8) . ?
C8 C48 1.385(8) . ?
C9 C11 1.414(9) . ?
C9 C21 1.361(10) . ?
C10 C12 1.391(8) . ?
C10 C23 1.474(8) . ?
C10 C32 1.397(8) . ?
C11 C23 1.385(8) . ?
C12 C37 1.372(8) . ?
C13 C14 1.377(8) . ?
C13 C33 1.400(9) . ?
C14 C34 1.466(8) . ?
C15 C36 1.407(8) . ?
C15 C48 1.374(8) . ?
C16 C26 1.395(8) . ?
C16 C33 1.366(10) . ?
C17 C24 1.396(8) . ?
C17 C36 1.385(8) . ?
C18 C50 1.384(8) . ?
C19 C32 1.385(8) . ?
C20 C27 1.376(8) . ?
C20 C42 1.376(9) . ?
C21 C25 1.385(9) . ?
C22 C43 1.391(9) . ?
C28 C30 1.492(8) . ?
C28 C44 1.354(8) . ?
C29 C38 1.393(8) . ?
C30 C31 1.385(8) . ?
C34 C35 1.397(7) . ?
C34 C43 1.395(8) . ?
C35 C45 1.373(8) . ?
C36 C44 1.500(8) . ?
C39 C46 1.405(8) . ?
C39 C50 1.374(9) . ?
C41 C47 1.403(8) . ?
C42 C47 1.368(9) . ?
Cl2 C53 1.740(8) . ?
Cl3 C53 1.764(10) . ?
Cl1 C54 1.741(10) . ?
Cl4 C54 1.750(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 O9 98.36(17) . . ?
N4 Ag1 O9 99.20(17) . . ?
N4 Ag1 N2 160.01(17) . . ?
N1 Ag2 O7 88.27(16) . . ?
N3 Ag2 O7 105.67(16) . . ?
N3 Ag2 N1 164.01(17) . . ?
O8 S1 O9 114.4(3) . . ?
O8 S1 C52 103.5(4) . . ?
O9 S1 C52 103.9(4) . . ?
O10 S1 O8 115.8(4) . . ?
O10 S1 O9 114.7(4) . . ?
O10 S1 C52 102.2(4) . . ?
O1 S2CA O2 115.8(3) . . ?
O1 S2CA O7 114.2(3) . . ?
O1 S2CA C40 103.7(3) . . ?
O2 S2CA O7 114.5(3) . . ?
O2 S2CA C40 103.0(3) . . ?
O7 S2CA C40 103.4(3) . . ?
C46 O3 C49 118.2(5) . . ?
C25 O4 C1 118.4(5) . . ?
C26 O5 C6 119.3(5) . . ?
C41 O6 C51 118.5(5) . . ?
S2CA O7 Ag2 133.3(3) . . ?
S1 O9 Ag1 152.1(3) . . ?
C14 N1 Ag2 131.4(4) . . ?
C26 N1 Ag2 109.6(4) . . ?
C26 N1 C14 118.9(5) . . ?
C23 N2 Ag1 125.8(4) . . ?
C25 N2 Ag1 114.0(4) . . ?
C25 N2 C23 119.6(5) . . ?
C27 N3 Ag2 127.0(4) . . ?
C41 N3 Ag2 113.9(4) . . ?
C41 N3 C27 118.7(5) . . ?
C5 N4 Ag1 125.8(4) . . ?
C46 N4 Ag1 114.5(4) . . ?
C46 N4 C5 119.7(5) . . ?
C22 C2 C28 121.5(5) . . ?
C45 C2 C22 118.0(5) . . ?
C45 C2 C28 120.2(5) . . ?
C30 C3 C29 120.6(5) . . ?
C19 C4 C44 120.2(5) . . ?
C37 C4 C19 116.8(5) . . ?
C37 C4 C44 122.8(5) . . ?
N4 C5 C18 121.2(5) . . ?
N4 C5 C38 117.5(5) . . ?
C18 C5 C38 121.3(5) . . ?
C31 C7 C38 120.3(5) . . ?
C24 C8 C27 119.2(5) . . ?
C48 C8 C24 119.3(5) . . ?
C48 C8 C27 121.5(5) . . ?
C21 C9 C11 119.5(5) . . ?
C12 C10 C23 122.3(5) . . ?
C12 C10 C32 119.4(5) . . ?
C32 C10 C23 118.3(5) . . ?
C23 C11 C9 118.7(6) . . ?
C37 C12 C10 120.3(5) . . ?
C14 C13 C33 119.2(6) . . ?
N1 C14 C13 120.9(5) . . ?
N1 C14 C34 116.6(5) . . ?
C13 C14 C34 122.5(5) . . ?
C48 C15 C36 120.8(5) . . ?
C33 C16 C26 117.3(6) . . ?
C36 C17 C24 121.1(5) . . ?
C50 C18 C5 118.5(5) . . ?
C32 C19 C4 121.5(5) . . ?
C27 C20 C42 119.7(5) . . ?
C9 C21 C25 118.5(6) . . ?
C43 C22 C2 119.9(6) . . ?
N2 C23 C10 117.7(5) . . ?
N2 C23 C11 120.8(5) . . ?
C11 C23 C10 121.5(5) . . ?
C17 C24 C8 119.5(6) . . ?
O4 C25 C21 124.3(5) . . ?
N2 C25 O4 112.9(5) . . ?
N2 C25 C21 122.8(6) . . ?
O5 C26 C16 124.0(6) . . ?
N1 C26 O5 112.6(5) . . ?
N1 C26 C16 123.5(6) . . ?
N3 C27 C8 115.5(5) . . ?
N3 C27 C20 121.0(5) . . ?
C20 C27 C8 123.5(5) . . ?
C2 C28 C30 117.6(5) . . ?
C44 C28 C2 121.1(5) . . ?
C44 C28 C30 121.3(5) . . ?
C38 C29 C3 120.0(5) . . ?
C3 C30 C28 119.2(5) . . ?
C31 C30 C3 119.0(5) . . ?
C31 C30 C28 121.6(5) . . ?
C30 C31 C7 120.6(5) . . ?
C19 C32 C10 119.8(5) . . ?
C16 C33 C13 120.3(6) . . ?
C35 C34 C14 121.0(5) . . ?
C43 C34 C14 120.7(5) . . ?
C43 C34 C35 118.2(5) . . ?
C45 C35 C34 120.5(5) . . ?
C15 C36 C44 120.9(5) . . ?
C17 C36 C15 118.3(5) . . ?
C17 C36 C44 120.7(5) . . ?
C12 C37 C4 121.8(5) . . ?
C7 C38 C5 120.9(5) . . ?
C29 C38 C5 120.0(5) . . ?
C29 C38 C7 119.1(5) . . ?
C50 C39 C46 117.4(6) . . ?
F1 C40 S2CA 111.5(5) . . ?
F3 C40 S2CA 111.8(5) . . ?
F3 C40 F1 109.1(6) . . ?
F3 C40 F4 106.8(6) . . ?
F4 C40 S2CA 111.0(5) . . ?
F4 C40 F1 106.4(6) . . ?
O6 C41 N3 112.2(5) . . ?
O6 C41 C47 125.6(5) . . ?
N3 C41 C47 122.1(5) . . ?
C47 C42 C20 120.2(6) . . ?
C22 C43 C34 121.2(5) . . ?
C4 C44 C36 117.5(5) . . ?
C28 C44 C4 120.7(5) . . ?
C28 C44 C36 121.8(5) . . ?
C35 C45 C2 121.5(5) . . ?
O3 C46 C39 125.0(5) . . ?
N4 C46 O3 112.3(5) . . ?
N4 C46 C39 122.6(5) . . ?
C42 C47 C41 118.3(6) . . ?
C15 C48 C8 120.7(5) . . ?
C39 C50 C18 120.6(6) . . ?
F2 C52 S1 112.2(6) . . ?
F2 C52 F6 104.2(8) . . ?
F5 C52 S1 113.7(7) . . ?
F5 C52 F2 108.8(8) . . ?
F5 C52 F6 108.7(9) . . ?
F6 C52 S1 108.7(7) . . ?
Cl2 C53 Cl3 111.7(5) . . ?
Cl1 C54 Cl4 113.0(5) . . ?

_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 1.669
_oxdiff_exptl_absorpt_empirical_full_min 0.343
####################################################################### 
# 
# 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_190404a
_database_code_depnum_ccdc_archive 'CCDC 1954087'
loop_
_audit_author_name
_audit_author_address
'Xing-Dong Xu'
;Shandong University
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;
_audit_creation_date             2019-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C108 H80 Ag8 F24 N8 O32 S8), 2(H2 O)'
_chemical_formula_sum            'C54 H44 Ag4 F12 N4 O18 S4'
_chemical_formula_weight         1824.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         AgCNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.1288(3)
_cell_length_b                   14.0651(3)
_cell_length_c                   29.2057(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.672(2)
_cell_angle_gamma                90
_cell_volume                     6184.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11303
_cell_measurement_temperature    173.00(2)
_cell_measurement_theta_max      76.3230
_cell_measurement_theta_min      3.0070
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    12.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18776
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  -3.00   1.00    0.15    --  -48.45 115.00  10.00   48
  2  ω    -84.00 -44.00   1.00    0.15    --  -48.45-168.00 137.00   40
  3  ω     65.00 120.00   1.00    0.15    --   48.45 168.00 155.00   55
  4  ω     28.00  87.00   1.00    0.15    --   48.45-115.00 -78.00   59
  5  ω   -118.00 -85.00   1.00    0.60    --  -86.25-115.00 -78.00   33
  6  ω     99.00 168.00   1.00    0.60    --  106.49 115.00  10.00   69
  7  ω     76.00 112.00   1.00    0.60    --  106.49-115.00 -78.00   36
  8  ω     63.00 147.00   1.00    0.60    --  106.49-168.00 137.00   84
  9  ω     87.00 112.00   1.00    0.60    --  106.49 168.00 155.00   25
 10  ω   -120.00 -26.00   1.00    0.15    --  -48.45 -77.00 -60.00   94
 11  ω   -159.00 -80.00   1.00    0.60    --  -86.25 -94.00 -60.00   79
 12  ω    103.00 178.00   1.00    0.60    --  106.49  15.00-180.00   75
 13  ω     50.00 107.00   1.00    0.60    --  106.49 -94.00 120.00   57
 14  ω     35.00 108.00   1.00    0.60    --  106.49 -45.00-120.00   73
 15  ω     39.00 119.00   1.00    0.60    --  106.49 -45.00  60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0095507000
_diffrn_orient_matrix_UB_12      -0.0895125000
_diffrn_orient_matrix_UB_13      -0.0305251000
_diffrn_orient_matrix_UB_21      -0.0416907000
_diffrn_orient_matrix_UB_22      0.0603894000
_diffrn_orient_matrix_UB_23      -0.0405228000
_diffrn_orient_matrix_UB_31      0.0929253000
_diffrn_orient_matrix_UB_32      0.0180919000
_diffrn_orient_matrix_UB_33      -0.0155125000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4855
_reflns_number_total             5457
_reflns_odcompleteness_completeness 98.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+26.5270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0985
_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:
 O8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C14(H14), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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 0.63761(2) 0.73331(2) 0.29377(2) 0.03491(11) Uani 1 1 d . . . . .
Ag2 Ag 0.50355(2) 0.57324(2) 0.43204(2) 0.03945(11) Uani 1 1 d . . . . .
S1 S 0.46918(7) 0.64790(8) 0.53387(3) 0.0334(2) Uani 1 1 d . . . . .
S2 S 0.38835(7) 0.72915(8) 0.34670(3) 0.0346(2) Uani 1 1 d . . . . .
F1 F 0.3858(2) 0.9028(2) 0.37773(11) 0.0619(8) Uani 1 1 d . . . . .
F2 F 0.3543(2) 0.7852(3) 0.51787(12) 0.0670(9) Uani 1 1 d . . . . .
F3 F 0.4587(2) 0.8045(3) 0.42375(12) 0.0760(10) Uani 1 1 d . . . . .
F4 F 0.3174(3) 0.8042(3) 0.41648(12) 0.0757(10) Uani 1 1 d . . . . .
F5 F 0.4085(3) 0.7736(3) 0.58782(12) 0.0808(12) Uani 1 1 d . . . . .
F6 F 0.3113(3) 0.6735(3) 0.55967(15) 0.0827(12) Uani 1 1 d . . . . .
O1 O 0.4261(2) 0.5929(2) 0.49608(10) 0.0410(7) Uani 1 1 d . . . . .
O2 O 0.6235(2) 0.8442(2) 0.21298(10) 0.0411(7) Uani 1 1 d . . . . .
O3 O 0.5711(2) 0.6157(2) 0.21841(10) 0.0423(7) Uani 1 1 d . . . . .
O4 O 0.3965(2) 0.6380(2) 0.37030(11) 0.0414(7) Uani 1 1 d . . . . .
O5 O 0.5364(2) 0.7114(3) 0.52125(14) 0.0559(9) Uani 1 1 d . . . . .
O6 O 0.4659(2) 0.7561(3) 0.32490(13) 0.0544(9) Uani 1 1 d . . . . .
O7 O 0.3046(2) 0.7448(3) 0.31979(11) 0.0469(8) Uani 1 1 d . . . . .
O9 O 0.4918(3) 0.5924(3) 0.57509(12) 0.0582(10) Uani 1 1 d . . . . .
N1 N 0.6649(2) 0.8854(2) 0.28566(11) 0.0308(7) Uani 1 1 d . . . . .
N2 N 0.6222(2) 0.5773(2) 0.29039(11) 0.0304(7) Uani 1 1 d . . . . .
C1 C 0.7430(3) 0.8395(3) 0.45572(13) 0.0313(8) Uani 1 1 d . . . . .
C2 C 0.7500 0.7865(4) 0.5000 0.0319(12) Uani 1 2 d S T P . .
C3 C 0.6216(2) 0.6300(3) 0.38636(12) 0.0275(8) Uani 1 1 d . . . . .
H3 H 0.5729 0.6551 0.3671 0.033 Uiso 1 1 calc R . . . .
C4 C 0.7628(3) 0.5551(3) 0.44351(14) 0.0327(9) Uani 1 1 d . . . . .
H4 H 0.8102 0.5284 0.4631 0.039 Uiso 1 1 calc R . . . .
C5 C 0.7389(3) 0.5139(3) 0.40053(13) 0.0302(8) Uani 1 1 d . . . . .
H5 H 0.7692 0.4589 0.3915 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7185(2) 0.6342(3) 0.45806(12) 0.0296(8) Uani 1 1 d . . . . .
C7 C 0.6705(3) 0.5532(3) 0.37077(13) 0.0285(8) Uani 1 1 d . . . . .
C8 C 0.6439(2) 0.6691(3) 0.42942(13) 0.0283(8) Uani 1 1 d . . . . .
H8 H 0.6092 0.7194 0.4399 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6472(3) 0.9158(3) 0.24228(14) 0.0331(9) Uani 1 1 d . . . . .
C10 C 0.5926(3) 0.5445(3) 0.24868(13) 0.0320(9) Uani 1 1 d . . . . .
C11 C 0.7500 0.6888(4) 0.5000 0.0290(12) Uani 1 2 d S T P . .
C12 C 0.7697(2) 0.8405(3) 0.37522(14) 0.0321(9) Uani 1 1 d . . . . .
H12 H 0.7987 0.8145 0.3507 0.039 Uiso 1 1 calc R . . . .
C13 C 0.6454(2) 0.5136(3) 0.32440(13) 0.0284(8) Uani 1 1 d . . . . .
C14 C 0.6428(3) 0.4174(3) 0.31613(15) 0.0367(9) Uani 1 1 d . . . . .
H14 H 0.6620 0.3737 0.3399 0.044 Uiso 1 1 calc R . . . .
C15 C 0.7089(3) 0.9138(3) 0.36670(14) 0.0324(9) Uani 1 1 d . . . . .
C16 C 0.7882(3) 0.8050(3) 0.41931(14) 0.0340(9) Uani 1 1 d . . . . .
H16 H 0.8319 0.7568 0.4250 0.041 Uiso 1 1 calc R . . . .
C17 C 0.6534(3) 1.0113(3) 0.23002(15) 0.0393(10) Uani 1 1 d . . . . .
H17 H 0.6410 1.0309 0.1989 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6882(3) 0.9501(3) 0.31931(14) 0.0315(8) Uani 1 1 d . . . . .
C19 C 0.6877(3) 0.9174(3) 0.44770(14) 0.0386(10) Uani 1 1 d . . . . .
H19 H 0.6609 0.9453 0.4725 0.046 Uiso 1 1 calc R . . . .
C20 C 0.6709(3) 0.9554(3) 0.40356(15) 0.0396(10) Uani 1 1 d . . . . .
H20 H 0.6337 1.0096 0.3986 0.048 Uiso 1 1 calc R . . . .
C21 C 0.6119(3) 0.3850(3) 0.27260(15) 0.0412(10) Uani 1 1 d . . . . .
H21 H 0.6087 0.3186 0.2666 0.049 Uiso 1 1 calc R . . . .
C22 C 0.6948(3) 1.0459(3) 0.30903(15) 0.0373(9) Uani 1 1 d . . . . .
H22 H 0.7109 1.0906 0.3328 0.045 Uiso 1 1 calc R . . . .
C23 C 0.6778(3) 1.0759(3) 0.26392(16) 0.0402(10) Uani 1 1 d . . . . .
H23 H 0.6830 1.1413 0.2565 0.048 Uiso 1 1 calc R . . . .
C24 C 0.5343(3) 0.5905(4) 0.17327(15) 0.0450(11) Uani 1 1 d . . . . .
H24A H 0.5158 0.6481 0.1561 0.068 Uiso 1 1 calc GR . . . .
H24B H 0.4827 0.5491 0.1753 0.068 Uiso 1 1 calc GR . . . .
H24C H 0.5790 0.5568 0.1574 0.068 Uiso 1 1 calc GR . . . .
C25 C 0.5931(3) 0.8689(4) 0.16644(14) 0.0439(11) Uani 1 1 d . . . . .
H25A H 0.5701 0.8120 0.1499 0.066 Uiso 1 1 calc GR . . . .
H25B H 0.6426 0.8951 0.1512 0.066 Uiso 1 1 calc GR . . . .
H25C H 0.5458 0.9166 0.1664 0.066 Uiso 1 1 calc GR . . . .
C26 C 0.5859(3) 0.4483(3) 0.23817(14) 0.0373(9) Uani 1 1 d . . . . .
H26 H 0.5641 0.4272 0.2083 0.045 Uiso 1 1 calc R . . . .
C27 C 0.3876(3) 0.8145(3) 0.39354(16) 0.0430(11) Uani 1 1 d . . . . .
C28 C 0.3808(4) 0.7245(4) 0.55073(17) 0.0488(12) Uani 1 1 d . . . . .
O8 O 0.4683(2) 1.0380(2) 0.45466(11) 0.0433(7) Uani 1 1 d . . . . .
H8A H 0.4202 1.0123 0.4632 0.065 Uiso 1 1 d G . . . .
H8B H 0.5011 1.0586 0.4788 0.065 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.196(3) . ?
Ag1 N2 2.208(3) . ?
Ag2 O1 2.320(3) . ?
Ag2 O4 2.475(3) . ?
Ag2 O9 2.341(4) 5_666 ?
Ag2 C3 2.465(4) . ?
Ag2 C8 2.522(4) . ?
S1 O1 1.449(3) . ?
S1 O5 1.428(4) . ?
S1 O9 1.447(4) . ?
S1 C28 1.822(5) . ?
S2 O4 1.455(3) . ?
S2 O6 1.439(4) . ?
S2 O7 1.440(3) . ?
S2 C27 1.821(5) . ?
F1 C27 1.324(6) . ?
F2 C28 1.317(6) . ?
F3 C27 1.329(5) . ?
F4 C27 1.318(6) . ?
F5 C28 1.318(7) . ?
F6 C28 1.319(7) . ?
O2 C9 1.347(5) . ?
O2 C25 1.434(5) . ?
O3 C10 1.354(5) . ?
O3 C24 1.425(5) . ?
O9 Ag2 2.341(4) 5_666 ?
N1 C9 1.338(5) . ?
N1 C18 1.360(6) . ?
N2 C10 1.338(5) . ?
N2 C13 1.358(5) . ?
C1 C2 1.487(5) . ?
C1 C16 1.406(6) . ?
C1 C19 1.385(6) . ?
C2 C1 1.487(5) 2_656 ?
C2 C11 1.374(9) . ?
C3 C7 1.410(6) . ?
C3 C8 1.383(5) . ?
C4 C5 1.397(6) . ?
C4 C6 1.388(6) . ?
C5 C7 1.397(6) . ?
C6 C8 1.424(5) . ?
C6 C11 1.484(5) . ?
C7 C13 1.479(5) . ?
C9 C17 1.396(6) . ?
C10 C26 1.389(6) . ?
C11 C6 1.484(5) 2_656 ?
C12 C15 1.388(6) . ?
C12 C16 1.384(6) . ?
C13 C14 1.374(6) . ?
C14 C21 1.388(6) . ?
C15 C18 1.480(6) . ?
C15 C20 1.398(6) . ?
C17 C23 1.367(7) . ?
C18 C22 1.386(6) . ?
C19 C20 1.395(6) . ?
C21 C26 1.371(7) . ?
C22 C23 1.383(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 169.59(12) . . ?
O1 Ag2 O4 101.38(11) . . ?
O1 Ag2 O9 102.24(13) . 5_666 ?
O1 Ag2 C3 148.04(12) . . ?
O1 Ag2 C8 117.04(12) . . ?
O4 Ag2 C8 105.86(11) . . ?
O9 Ag2 O4 108.95(12) 5_666 . ?
O9 Ag2 C3 104.16(14) 5_666 . ?
O9 Ag2 C8 119.78(14) 5_666 . ?
C3 Ag2 O4 86.76(11) . . ?
C3 Ag2 C8 32.18(12) . . ?
O1 S1 C28 103.6(2) . . ?
O5 S1 O1 114.5(2) . . ?
O5 S1 O9 115.8(2) . . ?
O5 S1 C28 105.1(2) . . ?
O9 S1 O1 113.4(2) . . ?
O9 S1 C28 102.3(2) . . ?
O4 S2 C27 103.4(2) . . ?
O6 S2 O4 114.0(2) . . ?
O6 S2 O7 115.4(2) . . ?
O6 S2 C27 103.0(2) . . ?
O7 S2 O4 115.0(2) . . ?
O7 S2 C27 103.8(2) . . ?
S1 O1 Ag2 116.92(17) . . ?
C9 O2 C25 117.5(4) . . ?
C10 O3 C24 117.8(4) . . ?
S2 O4 Ag2 133.48(19) . . ?
S1 O9 Ag2 118.0(2) . 5_666 ?
C9 N1 Ag1 113.0(3) . . ?
C9 N1 C18 118.9(4) . . ?
C18 N1 Ag1 127.7(3) . . ?
C10 N2 Ag1 114.1(3) . . ?
C10 N2 C13 118.5(4) . . ?
C13 N2 Ag1 127.2(3) . . ?
C16 C1 C2 119.1(4) . . ?
C19 C1 C2 122.2(4) . . ?
C19 C1 C16 118.4(4) . . ?
C1 C2 C1 119.9(5) . 2_656 ?
C11 C2 C1 120.1(3) . 2_656 ?
C11 C2 C1 120.1(3) . . ?
C7 C3 Ag2 111.0(3) . . ?
C8 C3 Ag2 76.2(2) . . ?
C8 C3 C7 120.6(3) . . ?
C6 C4 C5 121.2(4) . . ?
C4 C5 C7 120.3(4) . . ?
C4 C6 C8 118.4(4) . . ?
C4 C6 C11 122.9(3) . . ?
C8 C6 C11 118.6(4) . . ?
C3 C7 C13 119.2(3) . . ?
C5 C7 C3 118.8(3) . . ?
C5 C7 C13 121.9(4) . . ?
C3 C8 Ag2 71.7(2) . . ?
C3 C8 C6 120.3(4) . . ?
C6 C8 Ag2 114.8(3) . . ?
O2 C9 C17 125.2(4) . . ?
N1 C9 O2 112.2(4) . . ?
N1 C9 C17 122.5(4) . . ?
O3 C10 C26 124.7(4) . . ?
N2 C10 O3 112.1(4) . . ?
N2 C10 C26 123.2(4) . . ?
C2 C11 C6 121.2(3) . 2_656 ?
C2 C11 C6 121.2(3) . . ?
C6 C11 C6 117.7(5) 2_656 . ?
C16 C12 C15 120.3(4) . . ?
N2 C13 C7 116.4(4) . . ?
N2 C13 C14 121.4(4) . . ?
C14 C13 C7 122.1(4) . . ?
C13 C14 C21 119.1(4) . . ?
C12 C15 C18 120.0(4) . . ?
C12 C15 C20 119.3(4) . . ?
C20 C15 C18 120.7(4) . . ?
C12 C16 C1 120.7(4) . . ?
C23 C17 C9 118.3(4) . . ?
N1 C18 C15 117.4(4) . . ?
N1 C18 C22 120.9(4) . . ?
C22 C18 C15 121.7(4) . . ?
C1 C19 C20 120.7(4) . . ?
C19 C20 C15 120.0(4) . . ?
C26 C21 C14 120.3(4) . . ?
C23 C22 C18 119.5(4) . . ?
C17 C23 C22 119.9(4) . . ?
C21 C26 C10 117.5(4) . . ?
F1 C27 S2 111.0(3) . . ?
F1 C27 F3 108.5(4) . . ?
F3 C27 S2 111.4(4) . . ?
F4 C27 S2 112.0(3) . . ?
F4 C27 F1 106.9(4) . . ?
F4 C27 F3 106.9(4) . . ?
F2 C28 S1 111.4(3) . . ?
F2 C28 F5 108.0(5) . . ?
F2 C28 F6 107.8(5) . . ?
F5 C28 S1 110.5(4) . . ?
F5 C28 F6 108.5(4) . . ?
F6 C28 S1 110.7(4) . . ?

_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 1.833
_oxdiff_exptl_absorpt_empirical_full_min 0.704
