# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
# 
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data_20180703-9
_audit_block_doi                 10.5517/ccdc.csd.cc2682xh
_database_code_depnum_ccdc_archive 'CCDC 2033566'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1DT01023A 2021
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_audit_creation_date             2017-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 Cu N6 P2, C F3 O3 S'
_chemical_formula_sum            'C46 H36 Cu F3 N6 O3 P2 S'
_chemical_formula_weight         935.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N5 P2 Cu1 F3 S3 O3'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   19.06366(10)
_cell_length_b                   9.17342(6)
_cell_length_c                   24.46359(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.2980(5)
_cell_angle_gamma                90
_cell_volume                     4252.35(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18316
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.6420
_cell_measurement_theta_min      4.8520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.923
_diffrn_reflns_theta_min         3.635
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  63.00   0.50    0.50    --    0.00  37.00-180.00  160
  2  ω     19.00  58.00   0.50    0.50    --    0.00  19.00 150.00   78
  3  ω      3.00  79.00   0.50    0.50    --    0.00  57.00  30.00  152
  4  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  212
  5  ω     87.00 130.00   0.50    1.00    --   94.60  45.00   0.00   86
  6  ω     75.00 182.00   0.50    1.00    --   94.60  45.00  30.00  214
  7  ω     78.00 114.00   0.50    1.00    --   94.60 -45.00-180.00   72
  8  ω     75.00 178.00   0.50    1.00    --   94.60  45.00  60.00  206
  9  ω     72.00 154.00   0.50    1.00    --   94.60  61.00 -30.00  164
 10  ω      5.00 100.00   0.50    1.00    --   94.60 -61.00-180.00  190
 11  ω     99.00 144.00   0.50    1.00    --   94.60  30.00 -60.00   90
 12  ω     13.00  62.00   0.50    1.00    --   94.60 -45.00-180.00   98
 13  ω     52.00  78.00   0.50    1.00    --   94.60 -45.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0507197000
_diffrn_orient_matrix_UB_12      -0.0673232000
_diffrn_orient_matrix_UB_13      -0.0465991000
_diffrn_orient_matrix_UB_21      0.0559721000
_diffrn_orient_matrix_UB_22      -0.1153384000
_diffrn_orient_matrix_UB_23      -0.0097141000
_diffrn_orient_matrix_UB_31      -0.0299606000
_diffrn_orient_matrix_UB_32      -0.1018708000
_diffrn_orient_matrix_UB_33      0.0418471000
_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_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7900
_reflns_number_total             8361
_reflns_odcompleteness_completeness 99.95
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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         0.296
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.048
_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)+(0.0390P)²+2.7630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C37(H37), C3(H3), C9(H9), C23(H23), C16(H16), C8(H8), C42(H42),
 C41(H41), C17(H17), C24(H24), C39(H39), C22(H22), C13(H13), C14(H14), C2(H2),
 C43(H43), C45(H45), C10(H10), C29(H29), C32(H32), C44(H44), C35(H35), C26(H26),
  C31(H31), C30(H30), C18(H18), C1(H1), C25(H25), C19(H19), C36(H36), C28(H28)
;
_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 0.26686(2) 0.23459(3) 0.62089(2) 0.01764(7) Uani 1 1 d . . . . .
S1 S 0.27351(2) 1.04778(5) 0.40915(2) 0.02484(10) Uani 1 1 d . . . . .
P2 P 0.25265(2) -0.00688(4) 0.62830(2) 0.01743(9) Uani 1 1 d . . . . .
P1 P 0.15905(2) 0.30937(4) 0.58949(2) 0.01763(9) Uani 1 1 d . . . . .
F3 F 0.37877(6) 0.92690(14) 0.47091(5) 0.0410(3) Uani 1 1 d . . . . .
O2 O 0.32001(7) 1.16756(14) 0.40045(5) 0.0327(3) Uani 1 1 d . . . . .
F1 F 0.30146(8) 0.77440(13) 0.43511(6) 0.0524(4) Uani 1 1 d . . . . .
F2 F 0.37451(6) 0.87250(13) 0.38499(5) 0.0401(3) Uani 1 1 d . . . . .
O1 O 0.23749(6) 1.05996(17) 0.45808(5) 0.0349(3) Uani 1 1 d . . . . .
O3 O 0.23104(7) 0.99662(18) 0.36075(6) 0.0423(4) Uani 1 1 d . . . . .
N6 N -0.00890(7) 0.01540(16) 0.57858(6) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.32912(7) 0.33727(15) 0.68451(5) 0.0208(3) Uani 1 1 d . . . . .
N4 N 0.56742(9) 0.52133(18) 0.72567(7) 0.0351(4) Uani 1 1 d . . . . .
N3 N 0.59135(7) 0.46074(17) 0.61609(7) 0.0294(3) Uani 1 1 d . . . . .
C12 C 0.51667(9) 0.46034(19) 0.68937(7) 0.0260(4) Uani 1 1 d . . . . .
C7 C 0.44782(9) 0.43205(19) 0.70746(7) 0.0249(4) Uani 1 1 d . . . . .
C38 C 0.36931(9) -0.3306(2) 0.56446(7) 0.0266(4) Uani 1 1 d . . . . .
H38 H 0.3616 -0.4134 0.5427 0.032 Uiso 1 1 calc R . . . .
C37 C 0.43745(9) -0.2887(2) 0.58281(7) 0.0260(4) Uani 1 1 d . . . . .
H37 H 0.4754 -0.3432 0.5733 0.031 Uiso 1 1 calc R . . . .
C3 C 0.48556(9) 0.3179(2) 0.54421(7) 0.0271(4) Uani 1 1 d . . . . .
H3 H 0.5291 0.3330 0.5313 0.032 Uiso 1 1 calc R . . . .
C9 C 0.36532(11) 0.4333(2) 0.77446(7) 0.0368(5) Uani 1 1 d . . . . .
H9 H 0.3538 0.4531 0.8097 0.044 Uiso 1 1 calc R . . . .
C23 C 0.00634(10) 0.3458(2) 0.69578(8) 0.0313(4) Uani 1 1 d . . . . .
H23 H -0.0380 0.3076 0.6996 0.038 Uiso 1 1 calc R . . . .
C16 C 0.05551(9) -0.17622(19) 0.62844(7) 0.0242(3) Uani 1 1 d . . . . .
H16 H 0.0987 -0.2157 0.6426 0.029 Uiso 1 1 calc R . . . .
C8 C 0.43122(11) 0.4659(2) 0.76051(7) 0.0348(4) Uani 1 1 d . . . . .
H8 H 0.4645 0.5099 0.7859 0.042 Uiso 1 1 calc R . . . .
C42 C 0.24121(10) -0.2425(2) 0.77044(7) 0.0288(4) Uani 1 1 d . . . . .
H42 H 0.2597 -0.3282 0.7864 0.035 Uiso 1 1 calc R . . . .
C41 C 0.25776(9) -0.20185(19) 0.71865(7) 0.0242(3) Uani 1 1 d . . . . .
H41 H 0.2868 -0.2608 0.6999 0.029 Uiso 1 1 calc R . . . .
C17 C -0.00703(10) -0.2422(2) 0.63817(8) 0.0292(4) Uani 1 1 d . . . . .
H17 H -0.0063 -0.3287 0.6581 0.035 Uiso 1 1 calc R . . . .
C11 C 0.52969(8) 0.42594(19) 0.63572(7) 0.0234(3) Uani 1 1 d . . . . .
C5 C 0.40895(8) 0.33101(17) 0.61552(6) 0.0180(3) Uani 1 1 d . . . . .
C24 C 0.03812(10) 0.4381(2) 0.73565(8) 0.0324(4) Uani 1 1 d . . . . .
H24 H 0.0154 0.4613 0.7663 0.039 Uiso 1 1 calc R . . . .
C39 C 0.31229(9) -0.24991(19) 0.57834(7) 0.0241(3) Uani 1 1 d . . . . .
H39 H 0.2665 -0.2790 0.5660 0.029 Uiso 1 1 calc R . . . .
C21 C 0.10679(8) 0.36528(18) 0.64400(6) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.47515(8) 0.35677(18) 0.59814(7) 0.0211(3) Uani 1 1 d . . . . .
C40 C 0.23073(8) -0.07221(18) 0.69470(6) 0.0199(3) Uani 1 1 d . . . . .
N1 N 0.35446(7) 0.27218(15) 0.58227(5) 0.0190(3) Uani 1 1 d . . . . .
C22 C 0.03994(9) 0.30942(19) 0.64991(7) 0.0256(4) Uani 1 1 d . . . . .
H22 H 0.0178 0.2478 0.6232 0.031 Uiso 1 1 calc R . . . .
C34 C 0.32350(8) -0.12510(18) 0.61080(6) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.63954(10) 0.5229(2) 0.65158(9) 0.0350(4) Uani 1 1 d . . . . .
H13 H 0.6825 0.5500 0.6399 0.042 Uiso 1 1 calc R . . . .
C14 C 0.62806(10) 0.5492(2) 0.70607(9) 0.0378(5) Uani 1 1 d . . . . .
H14 H 0.6648 0.5882 0.7298 0.045 Uiso 1 1 calc R . . . .
C2 C 0.43073(10) 0.2573(2) 0.51077(7) 0.0308(4) Uani 1 1 d . . . . .
H2 H 0.4367 0.2303 0.4749 0.037 Uiso 1 1 calc R . . . .
C43 C 0.19749(10) -0.1561(2) 0.79828(7) 0.0301(4) Uani 1 1 d . . . . .
H43 H 0.1863 -0.1845 0.8328 0.036 Uiso 1 1 calc R . . . .
C6 C 0.39483(8) 0.36821(17) 0.67095(6) 0.0193(3) Uani 1 1 d . . . . .
N5 N 0.11382(7) 0.02106(15) 0.58360(5) 0.0201(3) Uani 1 1 d . . . . .
C45 C 0.18722(9) 0.0155(2) 0.72351(7) 0.0242(3) Uani 1 1 d . . . . .
H45 H 0.1696 0.1026 0.7082 0.029 Uiso 1 1 calc R . . . .
C10 C 0.31568(10) 0.3703(2) 0.73549(7) 0.0280(4) Uani 1 1 d . . . . .
H10 H 0.2710 0.3503 0.7455 0.034 Uiso 1 1 calc R . . . .
C33 C 0.17725(8) -0.06555(18) 0.57885(6) 0.0203(3) Uani 1 1 d . . . . .
H33A H 0.1902 -0.0569 0.5417 0.024 Uiso 1 1 calc R . . . .
H33B H 0.1671 -0.1673 0.5853 0.024 Uiso 1 1 calc R . . . .
C20 C 0.10952(8) 0.15742(18) 0.55295(6) 0.0210(3) Uani 1 1 d . . . . .
H20A H 0.0603 0.1853 0.5454 0.025 Uiso 1 1 calc R . . . .
H20B H 0.1278 0.1419 0.5179 0.025 Uiso 1 1 calc R . . . .
C29 C 0.08778(10) 0.6594(2) 0.49303(7) 0.0300(4) Uani 1 1 d . . . . .
H29 H 0.0539 0.7323 0.4928 0.036 Uiso 1 1 calc R . . . .
C32 C 0.18983(10) 0.4440(2) 0.49423(8) 0.0331(4) Uani 1 1 d . . . . .
H32 H 0.2244 0.3724 0.4945 0.040 Uiso 1 1 calc R . . . .
C44 C 0.17036(9) -0.0277(2) 0.77506(7) 0.0295(4) Uani 1 1 d . . . . .
H44 H 0.1409 0.0299 0.7939 0.035 Uiso 1 1 calc R . . . .
C35 C 0.39265(9) -0.0838(2) 0.62893(7) 0.0280(4) Uani 1 1 d . . . . .
H35 H 0.4008 -0.0006 0.6504 0.034 Uiso 1 1 calc R . . . .
C26 C 0.13813(9) 0.4594(2) 0.68440(7) 0.0271(4) Uani 1 1 d . . . . .
H26 H 0.1825 0.4980 0.6809 0.033 Uiso 1 1 calc R . . . .
C31 C 0.18217(11) 0.5460(2) 0.45200(8) 0.0389(5) Uani 1 1 d . . . . .
H31 H 0.2111 0.5415 0.4238 0.047 Uiso 1 1 calc R . . . .
C30 C 0.13145(11) 0.6542(2) 0.45192(8) 0.0344(4) Uani 1 1 d . . . . .
H30 H 0.1269 0.7235 0.4240 0.041 Uiso 1 1 calc R . . . .
C18 C -0.07088(9) -0.1793(2) 0.61822(8) 0.0295(4) Uani 1 1 d . . . . .
H18 H -0.1136 -0.2229 0.6237 0.035 Uiso 1 1 calc R . . . .
C1 C 0.36581(9) 0.2367(2) 0.53122(7) 0.0250(4) Uani 1 1 d . . . . .
H1 H 0.3289 0.1964 0.5081 0.030 Uiso 1 1 calc R . . . .
C25 C 0.10406(10) 0.4961(2) 0.72976(8) 0.0346(4) Uani 1 1 d . . . . .
H25 H 0.1254 0.5595 0.7562 0.041 Uiso 1 1 calc R . . . .
C27 C 0.14587(8) 0.44864(18) 0.53625(7) 0.0212(3) Uani 1 1 d . . . . .
C19 C -0.06882(9) -0.0499(2) 0.58996(7) 0.0267(4) Uani 1 1 d . . . . .
H19 H -0.1115 -0.0048 0.5780 0.032 Uiso 1 1 calc R . . . .
C36 C 0.44928(9) -0.1660(2) 0.61517(8) 0.0309(4) Uani 1 1 d . . . . .
H36 H 0.4952 -0.1383 0.6277 0.037 Uiso 1 1 calc R . . . .
C28 C 0.09403(9) 0.55606(19) 0.53499(7) 0.0241(3) Uani 1 1 d . . . . .
H28 H 0.0636 0.5588 0.5622 0.029 Uiso 1 1 calc R . . . .
C15 C 0.05248(8) -0.04817(18) 0.59676(6) 0.0199(3) Uani 1 1 d . . . . .
C46 C 0.33492(10) 0.8981(2) 0.42606(7) 0.0288(4) 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
Cu1 P2 2.2413(5) . ?
Cu1 P1 2.2223(4) . ?
Cu1 N2 2.0768(14) . ?
Cu1 N1 2.0364(13) . ?
S1 O2 1.4421(14) . ?
S1 O1 1.4481(12) . ?
S1 O3 1.4379(13) . ?
S1 C46 1.8223(19) . ?
P2 C40 1.8224(16) . ?
P2 C34 1.8195(16) . ?
P2 C33 1.8540(16) . ?
P1 C21 1.8236(16) . ?
P1 C20 1.8569(17) . ?
P1 C27 1.8220(17) . ?
F3 C46 1.331(2) . ?
F1 C46 1.332(2) . ?
F2 C46 1.342(2) . ?
N6 C19 1.346(2) . ?
N6 C15 1.339(2) . ?
N2 C6 1.361(2) . ?
N2 C10 1.335(2) . ?
N4 C12 1.360(2) . ?
N4 C14 1.324(3) . ?
N3 C11 1.356(2) . ?
N3 C13 1.322(2) . ?
C12 C7 1.454(3) . ?
C12 C11 1.398(2) . ?
C7 C8 1.404(2) . ?
C7 C6 1.401(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.382(3) . ?
C38 C39 1.388(2) . ?
C37 H37 0.9300 . ?
C37 C36 1.381(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(2) . ?
C3 C2 1.372(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.370(3) . ?
C9 C10 1.393(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(3) . ?
C23 C22 1.392(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(2) . ?
C16 C15 1.405(2) . ?
C8 H8 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.390(2) . ?
C42 C43 1.382(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.399(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C11 C4 1.456(2) . ?
C5 C4 1.395(2) . ?
C5 N1 1.359(2) . ?
C5 C6 1.452(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(3) . ?
C39 H39 0.9300 . ?
C39 C34 1.396(2) . ?
C21 C22 1.396(2) . ?
C21 C26 1.396(2) . ?
C40 C45 1.400(2) . ?
N1 C1 1.331(2) . ?
C22 H22 0.9300 . ?
C34 C35 1.396(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(3) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.398(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(3) . ?
N5 C33 1.4622(19) . ?
N5 C20 1.456(2) . ?
N5 C15 1.399(2) . ?
C45 H45 0.9300 . ?
C45 C44 1.392(2) . ?
C10 H10 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C30 1.375(3) . ?
C29 C28 1.392(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.389(3) . ?
C32 C27 1.396(2) . ?
C44 H44 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.388(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.387(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.386(3) . ?
C30 H30 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.376(3) . ?
C1 H1 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.393(2) . ?
C19 H19 0.9300 . ?
C36 H36 0.9300 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 102.573(17) . . ?
N2 Cu1 P2 116.86(4) . . ?
N2 Cu1 P1 123.36(4) . . ?
N1 Cu1 P2 108.50(4) . . ?
N1 Cu1 P1 124.18(4) . . ?
N1 Cu1 N2 80.82(5) . . ?
O2 S1 O1 114.71(8) . . ?
O2 S1 C46 102.58(8) . . ?
O1 S1 C46 102.81(8) . . ?
O3 S1 O2 115.27(9) . . ?
O3 S1 O1 115.51(8) . . ?
O3 S1 C46 103.33(9) . . ?
C40 P2 Cu1 116.01(6) . . ?
C40 P2 C33 104.41(7) . . ?
C34 P2 Cu1 118.08(5) . . ?
C34 P2 C40 105.21(7) . . ?
C34 P2 C33 102.47(7) . . ?
C33 P2 Cu1 109.03(5) . . ?
C21 P1 Cu1 113.12(5) . . ?
C21 P1 C20 105.87(8) . . ?
C20 P1 Cu1 109.68(5) . . ?
C27 P1 Cu1 120.89(5) . . ?
C27 P1 C21 106.38(7) . . ?
C27 P1 C20 99.17(7) . . ?
C15 N6 C19 117.91(15) . . ?
C6 N2 Cu1 112.18(10) . . ?
C10 N2 Cu1 130.58(12) . . ?
C10 N2 C6 117.17(15) . . ?
C14 N4 C12 115.47(17) . . ?
C13 N3 C11 115.85(17) . . ?
N4 C12 C7 118.43(16) . . ?
N4 C12 C11 121.26(17) . . ?
C11 C12 C7 120.31(15) . . ?
C8 C7 C12 123.00(16) . . ?
C6 C7 C12 119.49(15) . . ?
C6 C7 C8 117.51(17) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.37(17) . . ?
C39 C38 H38 119.8 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.13(16) . . ?
C36 C37 H37 119.9 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.13(15) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.52(16) . . ?
C10 C9 H9 120.2 . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.77(17) . . ?
C22 C23 H23 119.6 . . ?
C17 C16 H16 120.7 . . ?
C17 C16 C15 118.52(16) . . ?
C15 C16 H16 120.7 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.18(17) . . ?
C9 C8 H8 120.4 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.34(17) . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 119.99(16) . . ?
C40 C41 H41 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.89(17) . . ?
C18 C17 H17 120.1 . . ?
N3 C11 C12 121.96(16) . . ?
N3 C11 C4 117.77(15) . . ?
C12 C11 C4 120.21(15) . . ?
C4 C5 C6 120.76(14) . . ?
N1 C5 C4 122.86(14) . . ?
N1 C5 C6 116.38(14) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.62(16) . . ?
C25 C24 H24 120.2 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C34 120.10(16) . . ?
C34 C39 H39 120.0 . . ?
C22 C21 P1 123.42(13) . . ?
C22 C21 C26 118.57(15) . . ?
C26 C21 P1 117.77(12) . . ?
C3 C4 C11 122.70(15) . . ?
C5 C4 C3 118.03(15) . . ?
C5 C4 C11 119.24(15) . . ?
C41 C40 P2 122.89(12) . . ?
C41 C40 C45 119.25(15) . . ?
C45 C40 P2 117.80(13) . . ?
C5 N1 Cu1 113.68(10) . . ?
C1 N1 Cu1 128.31(11) . . ?
C1 N1 C5 117.79(14) . . ?
C23 C22 C21 120.09(17) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C39 C34 P2 123.45(13) . . ?
C35 C34 P2 117.57(13) . . ?
C35 C34 C39 118.91(15) . . ?
N3 C13 H13 119.0 . . ?
N3 C13 C14 122.09(18) . . ?
C14 C13 H13 119.0 . . ?
N4 C14 C13 123.18(17) . . ?
N4 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.20(16) . . ?
C1 C2 H2 120.4 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.27(16) . . ?
C44 C43 H43 119.9 . . ?
N2 C6 C7 123.39(14) . . ?
N2 C6 C5 116.67(14) . . ?
C7 C6 C5 119.94(15) . . ?
C20 N5 C33 115.22(13) . . ?
C15 N5 C33 119.41(13) . . ?
C15 N5 C20 120.49(13) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.08(17) . . ?
C44 C45 H45 120.0 . . ?
N2 C10 C9 123.21(17) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
P2 C33 H33A 109.1 . . ?
P2 C33 H33B 109.1 . . ?
N5 C33 P2 112.29(11) . . ?
N5 C33 H33A 109.1 . . ?
N5 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
P1 C20 H20A 108.8 . . ?
P1 C20 H20B 108.8 . . ?
N5 C20 P1 113.59(11) . . ?
N5 C20 H20A 108.8 . . ?
N5 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.39(17) . . ?
C28 C29 H29 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C27 120.29(17) . . ?
C27 C32 H32 119.9 . . ?
C43 C44 C45 120.05(17) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.52(17) . . ?
C36 C35 H35 119.7 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 120.99(16) . . ?
C25 C26 H26 119.5 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.98(18) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 C31 120.13(17) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.61(16) . . ?
C19 C18 H18 121.2 . . ?
N1 C1 C2 122.98(16) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C24 C25 C26 119.94(18) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C32 C27 P1 117.27(13) . . ?
C28 C27 P1 123.61(12) . . ?
C28 C27 C32 119.11(15) . . ?
N6 C19 C18 124.01(16) . . ?
N6 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C37 C36 C35 119.96(17) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C29 C28 C27 120.05(16) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N6 C15 C16 121.93(15) . . ?
N6 C15 N5 116.61(14) . . ?
N5 C15 C16 121.45(14) . . ?
F3 C46 S1 111.54(13) . . ?
F3 C46 F1 107.52(15) . . ?
F3 C46 F2 107.33(15) . . ?
F1 C46 S1 111.85(14) . . ?
F1 C46 F2 107.13(15) . . ?
F2 C46 S1 111.23(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.149
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_2_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2206224'
loop_
_audit_author_name
_audit_author_address
'Zhenzhou Sun'
;Capital Normal University
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H44 Ag2 F6 N6 O6 P2 S2'
_chemical_formula_weight         1364.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.589(3)
_cell_length_b                   18.550(4)
_cell_length_c                   24.627(5)
_cell_angle_alpha                80.807(3)
_cell_angle_beta                 89.307(3)
_cell_angle_gamma                89.793(5)
_cell_volume                     6128(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    118(2)
_cell_measurement_reflns_used    12344
_cell_measurement_theta_min      3.432
_cell_measurement_theta_max      28.233

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             2744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      118(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69305
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.911
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             24290
_reflns_number_gt                17215
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+12.0884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24290
_refine_ls_number_parameters     1459
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.10092(3) 0.62061(2) 0.16354(2) 0.02937(10) Uani 1 1 d . . . . .
Ag4 Ag 0.59352(3) 0.07843(2) 0.68068(2) 0.02722(10) Uani 1 1 d . . . . .
Ag2 Ag 0.15178(3) 0.63060(2) 0.18881(2) 0.03002(11) Uani 1 1 d . . . . .
Ag3 Ag 0.32912(3) 0.11810(2) 0.69504(2) 0.03221(11) Uani 1 1 d . . . . .
P4 P 0.62318(9) -0.01319(7) 0.62736(5) 0.0218(3) Uani 1 1 d . . . . .
P2 P 0.18039(9) 0.51544(7) 0.16451(5) 0.0233(3) Uani 1 1 d . . . . .
P1 P -0.13229(9) 0.51580(7) 0.12474(5) 0.0230(3) Uani 1 1 d . . . . .
S3 S 0.08815(9) 0.24541(8) 0.52136(6) 0.0324(3) Uani 1 1 d . . . . .
P3 P 0.30788(9) 0.00171(8) 0.67173(5) 0.0286(3) Uani 1 1 d . . . . .
S1 S 0.38849(11) 0.73773(8) 1.01229(6) 0.0364(3) Uani 1 1 d . . . . .
S2 S 0.82503(12) 0.87850(9) 0.87829(7) 0.0491(4) Uani 1 1 d . . . . .
F9 F 0.0432(3) 0.29499(19) 0.41914(13) 0.0510(9) Uani 1 1 d . . . . .
N10 N 0.6067(3) 0.1076(2) 0.76659(16) 0.0241(9) Uani 1 1 d . . . . .
N2 N -0.0917(3) 0.6781(2) 0.23712(17) 0.0248(9) Uani 1 1 d . . . . .
F2 F 0.4829(3) 0.6908(3) 0.93124(15) 0.0721(13) Uani 1 1 d . . . . .
N7 N 0.3230(3) 0.2395(2) 0.66828(17) 0.0288(10) Uani 1 1 d . . . . .
N1 N -0.1168(3) 0.7450(2) 0.13068(17) 0.0271(9) Uani 1 1 d . . . . .
F1 F 0.3286(3) 0.7112(2) 0.91751(15) 0.0652(11) Uani 1 1 d . . . . .
N9 N 0.5774(3) 0.2037(2) 0.67164(16) 0.0252(9) Uani 1 1 d . . . . .
O7 O 0.1354(3) 0.1790(2) 0.54668(16) 0.0439(10) Uani 1 1 d . . . . .
O2 O 0.3055(3) 0.7862(2) 1.01268(16) 0.0468(10) Uani 1 1 d . . . . .
N12 N 0.5420(3) 0.0965(2) 0.53318(16) 0.0241(9) Uani 1 1 d . . . . .
N3 N 0.1333(3) 0.7529(2) 0.16617(17) 0.0266(9) Uani 1 1 d . . . . .
N11 N 0.4361(3) 0.0163(2) 0.58289(17) 0.0244(9) Uani 1 1 d . . . . .
N6 N -0.0512(3) 0.6027(2) 0.01868(16) 0.0253(9) Uani 1 1 d . . . . .
N5 N 0.0541(3) 0.5314(2) 0.07603(16) 0.0253(9) Uani 1 1 d . . . . .
F3 F 0.4302(3) 0.8001(2) 0.91274(16) 0.0736(12) Uani 1 1 d . . . . .
N4 N 0.1556(3) 0.6779(2) 0.27044(17) 0.0264(9) Uani 1 1 d . . . . .
F7 F 0.0363(4) 0.1785(2) 0.44123(16) 0.0898(16) Uani 1 1 d . U . . .
N8 N 0.3561(3) 0.1705(3) 0.77368(17) 0.0333(11) Uani 1 1 d . . . . .
O8 O 0.1442(3) 0.3096(2) 0.5221(2) 0.0632(13) Uani 1 1 d . . . . .
O4 O 0.7854(3) 0.9308(2) 0.83543(18) 0.0564(12) Uani 1 1 d . . . . .
O1 O 0.3681(4) 0.6639(2) 1.03521(17) 0.0600(13) Uani 1 1 d . . . . .
O3 O 0.4797(3) 0.7660(3) 1.02909(18) 0.0550(12) Uani 1 1 d . . . . .
F4 F 0.7399(3) 0.7883(2) 0.95747(19) 0.0829(14) Uani 1 1 d . . . . .
C12 C -0.1012(3) 0.7522(3) 0.2268(2) 0.0237(11) Uani 1 1 d . . . . .
C41 C 0.1136(3) 0.4414(3) 0.2055(2) 0.0254(11) Uani 1 1 d . . . . .
C109 C 0.5175(3) -0.0358(3) 0.5860(2) 0.0242(11) Uani 1 1 d . . . . .
H10A H 0.541156 -0.038567 0.548262 0.029 Uiso 1 1 calc R U . . .
H10B H 0.492462 -0.084720 0.602167 0.029 Uiso 1 1 calc R U . . .
O9 O -0.0133(3) 0.2517(3) 0.53527(17) 0.0601(13) Uani 1 1 d . . . . .
C17 C 0.1230(3) 0.7890(3) 0.1159(2) 0.0318(12) Uani 1 1 d . . . . .
H17A H 0.120575 0.761932 0.086279 0.038 Uiso 1 1 calc R U . . .
C102 C 0.7265(3) 0.0089(3) 0.57907(19) 0.0218(10) Uani 1 1 d . . . . .
C107 C 0.7701(3) -0.0438(3) 0.5522(2) 0.0266(11) Uani 1 1 d . . . . .
H10C H 0.748357 -0.093035 0.559653 0.032 Uiso 1 1 calc R U . . .
C34 C -0.2347(3) 0.5311(3) 0.07676(19) 0.0239(11) Uani 1 1 d . . . . .
O5 O 0.8734(4) 0.9081(3) 0.92094(19) 0.0673(14) Uani 1 1 d . . . . .
C47 C 0.3093(3) 0.4888(3) 0.17020(19) 0.0251(11) Uani 1 1 d . . . . .
C80 C 0.6070(3) 0.1805(3) 0.7695(2) 0.0251(11) Uani 1 1 d . . . . .
C55 C 0.0406(4) 0.5946(3) 0.03798(19) 0.0266(11) Uani 1 1 d . . . . .
C110 C 0.4494(3) 0.0842(3) 0.55125(19) 0.0235(11) Uani 1 1 d . . . . .
C71 C 0.3059(3) 0.2733(3) 0.6178(2) 0.0297(12) Uani 1 1 d . . . . .
H71A H 0.293053 0.244609 0.589997 0.036 Uiso 1 1 calc R U . . .
C103 C 0.7597(3) 0.0803(3) 0.5681(2) 0.0255(11) Uani 1 1 d . . . . .
H10D H 0.729847 0.116396 0.586306 0.031 Uiso 1 1 calc R U . . .
C5 C -0.1273(4) 0.7779(3) 0.0788(2) 0.0354(13) Uani 1 1 d . . . . .
H5B H -0.127120 0.748451 0.050564 0.042 Uiso 1 1 calc R U . . .
C106 C 0.8458(3) -0.0237(3) 0.5145(2) 0.0284(12) Uani 1 1 d . . . . .
H10E H 0.875338 -0.059558 0.496013 0.034 Uiso 1 1 calc R U . . .
C11 C -0.0985(3) 0.7950(3) 0.2688(2) 0.0287(12) Uani 1 1 d . . . . .
C83 C 0.5635(3) 0.2511(3) 0.6261(2) 0.0304(12) Uani 1 1 d . . . . .
H83A H 0.553762 0.232598 0.592792 0.036 Uiso 1 1 calc R U . . .
C108 C 0.3396(3) -0.0107(3) 0.6003(2) 0.0269(11) Uani 1 1 d . . . . .
H10F H 0.336312 -0.063322 0.597611 0.032 Uiso 1 1 calc R U . . .
H10G H 0.290124 0.015005 0.575001 0.032 Uiso 1 1 calc R U . . .
C46 C 0.1147(4) 0.3706(3) 0.1917(2) 0.0334(13) Uani 1 1 d . . . . .
H46A H 0.149907 0.361669 0.159855 0.040 Uiso 1 1 calc R U . . .
C13 C -0.1150(3) 0.7874(3) 0.1705(2) 0.0255(11) Uani 1 1 d . . . . .
C54 C -0.0281(3) 0.4810(3) 0.0870(2) 0.0256(11) Uani 1 1 d . . . . .
H54A H -0.004205 0.434769 0.108602 0.031 Uiso 1 1 calc R U . . .
H54B H -0.052365 0.469726 0.051498 0.031 Uiso 1 1 calc R U . . .
C105 C 0.8787(4) 0.0473(3) 0.5035(2) 0.0293(12) Uani 1 1 d . . . . .
H10H H 0.930155 0.060308 0.477416 0.035 Uiso 1 1 calc R U . . .
F5 F 0.6656(4) 0.8009(3) 0.8801(2) 0.1072(18) Uani 1 1 d . U . . .
C53 C 0.1518(3) 0.5053(3) 0.09254(19) 0.0260(11) Uani 1 1 d . . . . .
H53A H 0.201151 0.532736 0.067509 0.031 Uiso 1 1 calc R U . . .
H53B H 0.157339 0.453141 0.088670 0.031 Uiso 1 1 calc R U . . .
C79 C 0.5927(3) 0.2308(3) 0.7192(2) 0.0240(11) Uani 1 1 d . . . . .
C114 C 0.5599(4) 0.1591(3) 0.4991(2) 0.0312(12) Uani 1 1 d . . . . .
H11A H 0.625485 0.168235 0.486064 0.037 Uiso 1 1 calc R U . . .
F8 F 0.1755(4) 0.2324(3) 0.42903(17) 0.0942(17) Uani 1 1 d . U . . .
C29 C -0.2729(3) 0.6014(3) 0.0633(2) 0.0275(11) Uani 1 1 d . . . . .
H29A H -0.247165 0.639762 0.080278 0.033 Uiso 1 1 calc R U . . .
C67 C 0.3387(3) 0.2813(3) 0.7083(2) 0.0286(12) Uani 1 1 d . . . . .
C16 C -0.0807(3) 0.6463(3) 0.2891(2) 0.0285(12) Uani 1 1 d . . . . .
H16A H -0.075595 0.594561 0.296674 0.034 Uiso 1 1 calc R U . . .
C33 C -0.2746(3) 0.4759(3) 0.0527(2) 0.0282(11) Uani 1 1 d . . . . .
H33A H -0.250856 0.427350 0.062301 0.034 Uiso 1 1 calc R U . . .
C63 C 0.3669(4) 0.2871(3) 0.8059(2) 0.0346(13) Uani 1 1 d . . . . .
C22 C 0.1478(3) 0.8694(3) 0.2976(2) 0.0348(13) Uani 1 1 d . . . . .
H22A H 0.150531 0.895631 0.327662 0.042 Uiso 1 1 calc R U . . .
C14 C -0.0851(3) 0.7590(3) 0.3229(2) 0.0329(13) Uani 1 1 d . . . . .
H14A H -0.082199 0.786254 0.352383 0.039 Uiso 1 1 calc R U . . .
C96 C 0.6569(3) -0.1025(3) 0.6642(2) 0.0243(11) Uani 1 1 d . . . . .
C48 C 0.3775(3) 0.5235(3) 0.1325(2) 0.0266(11) Uani 1 1 d . . . . .
H48A H 0.356797 0.560241 0.103532 0.032 Uiso 1 1 calc R U . . .
C101 C 0.6363(4) -0.1665(3) 0.6442(2) 0.0294(12) Uani 1 1 d . . . . .
H10I H 0.602213 -0.164146 0.610556 0.035 Uiso 1 1 calc R U . . .
O6 O 0.8769(4) 0.8181(3) 0.86053(19) 0.0685(15) Uani 1 1 d . . . . .
C35 C -0.1702(4) 0.4356(3) 0.1725(2) 0.0274(11) Uani 1 1 d . . . . .
C75 C 0.6220(3) 0.2062(3) 0.8190(2) 0.0274(11) Uani 1 1 d . . . . .
C25 C 0.1380(3) 0.7909(3) 0.2084(2) 0.0248(11) Uani 1 1 d . . . . .
C56 C 0.1150(4) 0.6452(3) 0.0210(2) 0.0295(12) Uani 1 1 d . . . . .
H56A H 0.178580 0.639414 0.036699 0.035 Uiso 1 1 calc R U . . .
C76 C 0.6214(3) 0.2837(3) 0.8192(2) 0.0343(13) Uani 1 1 d . . . . .
H76A H 0.629072 0.301622 0.852976 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1155(4) 0.8650(3) 0.1038(2) 0.0339(13) Uani 1 1 d . . . . .
H18A H 0.107447 0.888639 0.066969 0.041 Uiso 1 1 calc R U . . .
C104 C 0.8364(4) 0.0996(3) 0.5307(2) 0.0291(12) Uani 1 1 d . . . . .
H10J H 0.859600 0.148524 0.523894 0.035 Uiso 1 1 calc R U . . .
C112 C 0.3944(4) 0.1985(3) 0.5027(2) 0.0350(13) Uani 1 1 d . . . . .
H11B H 0.344018 0.233539 0.492715 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1551(3) 0.7914(3) 0.3076(2) 0.0312(12) Uani 1 1 d . . . . .
C78 C 0.5939(3) 0.3064(3) 0.7209(2) 0.0285(12) Uani 1 1 d . . . . .
C36 C -0.1676(4) 0.3649(3) 0.1598(2) 0.0353(13) Uani 1 1 d . . . . .
H36A H -0.141902 0.356726 0.125223 0.042 Uiso 1 1 calc R U . . .
C64 C 0.3668(4) 0.3647(4) 0.7933(3) 0.0413(15) Uani 1 1 d . . . . .
H64A H 0.375797 0.392745 0.821943 0.050 Uiso 1 1 calc R U . . .
C70 C 0.3059(3) 0.3490(3) 0.6034(2) 0.0338(13) Uani 1 1 d . . . . .
H70A H 0.295282 0.371039 0.566371 0.041 Uiso 1 1 calc R U . . .
C30 C -0.3475(4) 0.6162(3) 0.0256(2) 0.0330(13) Uani 1 1 d . . . . .
H30A H -0.372920 0.664329 0.016690 0.040 Uiso 1 1 calc R U . . .
C72 C 0.6213(4) 0.0609(3) 0.8120(2) 0.0332(12) Uani 1 1 d . . . . .
H72A H 0.621658 0.010193 0.809967 0.040 Uiso 1 1 calc R U . . .
C32 C -0.3492(3) 0.4906(3) 0.0146(2) 0.0317(13) Uani 1 1 d . . . . .
H32A H -0.375501 0.452271 -0.002170 0.038 Uiso 1 1 calc R U . . .
C113 C 0.4895(4) 0.2112(3) 0.4818(2) 0.0344(13) Uani 1 1 d . . . . .
H11C H 0.505202 0.254082 0.456579 0.041 Uiso 1 1 calc R U . . .
C111 C 0.3736(4) 0.1347(3) 0.5380(2) 0.0297(12) Uani 1 1 d . . . . .
H11D H 0.309290 0.125432 0.553012 0.036 Uiso 1 1 calc R U . . .
C82 C 0.5624(4) 0.3269(3) 0.6243(2) 0.0365(14) Uani 1 1 d . . . . .
H82A H 0.550628 0.358973 0.590827 0.044 Uiso 1 1 calc R U . . .
C84 C 0.1794(4) -0.0287(3) 0.6769(2) 0.0348(13) Uani 1 1 d . . . . .
C10 C -0.1083(4) 0.8724(3) 0.2550(2) 0.0334(13) Uani 1 1 d . . . . .
H10K H -0.104839 0.901493 0.283383 0.040 Uiso 1 1 calc R U . . .
C68 C 0.3540(3) 0.2449(3) 0.7639(2) 0.0315(12) Uani 1 1 d . . . . .
C58 C 0.0000(4) 0.7107(3) -0.0413(2) 0.0381(14) Uani 1 1 d . . . . .
H58A H -0.015535 0.749395 -0.070069 0.046 Uiso 1 1 calc R U . . .
C90 C 0.3779(4) -0.0685(3) 0.7151(2) 0.0348(13) Uani 1 1 d . . . . .
C77 C 0.6101(3) 0.3307(3) 0.7729(2) 0.0330(13) Uani 1 1 d . . . . .
H77A H 0.612865 0.381593 0.774113 0.040 Uiso 1 1 calc R U . . .
C89 C 0.1131(4) 0.0090(3) 0.6390(2) 0.0318(12) Uani 1 1 d . . . . .
H89A H 0.135380 0.048394 0.612267 0.038 Uiso 1 1 calc R U . . .
C42 C 0.0630(4) 0.4529(3) 0.2522(2) 0.0348(13) Uani 1 1 d . . . . .
H42A H 0.061262 0.500237 0.262326 0.042 Uiso 1 1 calc R U . . .
C8 C -0.1252(4) 0.8632(3) 0.1588(2) 0.0309(12) Uani 1 1 d . . . . .
C31 C -0.3853(3) 0.5606(3) 0.0008(2) 0.0312(12) Uani 1 1 d . . . . .
H31A H -0.435910 0.570586 -0.025593 0.037 Uiso 1 1 calc R U . . .
C62 C 0.3822(4) 0.2503(4) 0.8591(2) 0.0447(16) Uani 1 1 d . . . . .
H62A H 0.391940 0.277093 0.888345 0.054 Uiso 1 1 calc R U . . .
C59 C -0.0692(4) 0.6600(3) -0.0201(2) 0.0336(13) Uani 1 1 d . . . . .
H59A H -0.134249 0.666088 -0.033841 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1667(4) 0.6417(3) 0.3212(2) 0.0335(13) Uani 1 1 d . . . . .
H28A H 0.171935 0.590024 0.326091 0.040 Uiso 1 1 calc R U . . .
C6 C -0.1383(4) 0.8531(3) 0.0636(2) 0.0385(14) Uani 1 1 d . . . . .
H6C H -0.146637 0.874260 0.026218 0.046 Uiso 1 1 calc R U . . .
C40 C -0.2069(4) 0.4453(3) 0.2237(2) 0.0366(13) Uani 1 1 d . . . . .
H40A H -0.207853 0.492845 0.233367 0.044 Uiso 1 1 calc R U . . .
C97 C 0.7088(4) -0.1068(3) 0.7129(2) 0.0311(12) Uani 1 1 d . . . . .
H97A H 0.723930 -0.063513 0.727094 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1504(3) 0.7516(3) 0.2637(2) 0.0266(11) Uani 1 1 d . . . . .
C19 C 0.1198(4) 0.9045(3) 0.1457(2) 0.0374(14) Uani 1 1 d . . . . .
H19A H 0.115141 0.956272 0.138433 0.045 Uiso 1 1 calc R U . . .
C15 C -0.0764(3) 0.6850(3) 0.3330(2) 0.0330(13) Uani 1 1 d . . . . .
H15A H -0.067531 0.660169 0.369433 0.040 Uiso 1 1 calc R U . . .
C26 C 0.1654(3) 0.7509(3) 0.3607(2) 0.0368(14) Uani 1 1 d . . . . .
H26A H 0.168441 0.775253 0.391762 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1711(4) 0.6761(3) 0.3675(2) 0.0364(13) Uani 1 1 d . . . . .
H27A H 0.177809 0.648211 0.403138 0.044 Uiso 1 1 calc R U . . .
C81 C 0.5786(4) 0.3532(3) 0.6717(2) 0.0352(13) Uani 1 1 d . . . . .
H81A H 0.579634 0.404481 0.671248 0.042 Uiso 1 1 calc R U . . .
C65 C 0.3539(4) 0.3988(3) 0.7413(3) 0.0411(14) Uani 1 1 d . . . . .
H65A H 0.355561 0.450673 0.733644 0.049 Uiso 1 1 calc R U . . .
C9 C -0.1222(4) 0.9049(3) 0.2033(2) 0.0374(14) Uani 1 1 d . . . . .
H9B H -0.130251 0.956383 0.195726 0.045 Uiso 1 1 calc R U . . .
C66 C 0.3378(4) 0.3579(3) 0.6971(2) 0.0351(13) Uani 1 1 d . . . . .
C20 C 0.1313(4) 0.8680(3) 0.2000(2) 0.0323(12) Uani 1 1 d . . . . .
C21 C 0.1371(4) 0.9061(3) 0.2464(3) 0.0375(14) Uani 1 1 d . . . . .
H21A H 0.133272 0.957897 0.240764 0.045 Uiso 1 1 calc R U . . .
C100 C 0.6648(4) -0.2339(3) 0.6726(2) 0.0375(13) Uani 1 1 d . . . . .
H10L H 0.648479 -0.277482 0.659023 0.045 Uiso 1 1 calc R U . . .
C52 C 0.3414(4) 0.4367(4) 0.2130(3) 0.0466(16) Uani 1 1 d . . . . .
H52A H 0.295546 0.413336 0.239444 0.056 Uiso 1 1 calc R U . . .
C57 C 0.0940(4) 0.7033(3) -0.0190(2) 0.0380(14) Uani 1 1 d . . . . .
H57A H 0.143338 0.738395 -0.031465 0.046 Uiso 1 1 calc R U . . .
C74 C 0.6356(4) 0.1543(3) 0.8670(2) 0.0352(13) Uani 1 1 d . . . . .
H74A H 0.643974 0.169699 0.901681 0.042 Uiso 1 1 calc R U . . .
C49 C 0.4765(4) 0.5041(3) 0.1374(2) 0.0376(14) Uani 1 1 d . . . . .
H49A H 0.522933 0.527586 0.111288 0.045 Uiso 1 1 calc R U . . .
C73 C 0.6364(4) 0.0823(3) 0.8629(2) 0.0367(13) Uani 1 1 d . . . . .
H73A H 0.647175 0.046748 0.894549 0.044 Uiso 1 1 calc R U . . .
C69 C 0.3212(4) 0.3911(3) 0.6430(2) 0.0384(14) Uani 1 1 d . . . . .
H69A H 0.320639 0.442818 0.633847 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0856(5) 0.2370(3) 0.4493(3) 0.0452(15) Uani 1 1 d . . . . .
C7 C -0.1369(4) 0.8954(3) 0.1039(2) 0.0399(14) Uani 1 1 d . . . . .
H7B H -0.143880 0.946840 0.094767 0.048 Uiso 1 1 calc R U . . .
C45 C 0.0657(4) 0.3144(3) 0.2235(3) 0.0475(16) Uani 1 1 d . . . . .
H45A H 0.065850 0.267110 0.213388 0.057 Uiso 1 1 calc R U . . .
C95 C 0.3856(4) -0.1390(3) 0.7028(2) 0.0406(15) Uani 1 1 d . . . . .
H95A H 0.354053 -0.151075 0.671227 0.049 Uiso 1 1 calc R U . . .
C61 C 0.3831(4) 0.1763(4) 0.8690(2) 0.0452(16) Uani 1 1 d . . . . .
H61A H 0.392947 0.151100 0.905266 0.054 Uiso 1 1 calc R U . . .
C91 C 0.4251(4) -0.0514(4) 0.7609(2) 0.0473(16) Uani 1 1 d . . . . .
H91A H 0.421492 -0.003103 0.769090 0.057 Uiso 1 1 calc R U . . .
C60 C 0.3693(4) 0.1370(4) 0.8250(2) 0.0398(14) Uani 1 1 d . . . . .
H60A H 0.369358 0.085094 0.832337 0.048 Uiso 1 1 calc R U . . .
C1 C 0.4087(5) 0.7348(4) 0.9398(2) 0.0434(15) Uani 1 1 d . . . . .
F6 F 0.6570(4) 0.8852(3) 0.9286(3) 0.120(2) Uani 1 1 d . . . . .
C38 C -0.2396(5) 0.3185(4) 0.2474(3) 0.0585(19) Uani 1 1 d . . . . .
H38A H -0.263815 0.278336 0.272849 0.070 Uiso 1 1 calc R U . . .
C37 C -0.2020(5) 0.3070(4) 0.1971(3) 0.0524(17) Uani 1 1 d . . . . .
H37A H -0.199830 0.258962 0.188272 0.063 Uiso 1 1 calc R U . . .
C43 C 0.0145(4) 0.3953(4) 0.2846(2) 0.0459(16) Uani 1 1 d . . . . .
H43A H -0.020044 0.403650 0.316800 0.055 Uiso 1 1 calc R U . . .
C39 C -0.2422(5) 0.3870(4) 0.2609(3) 0.0564(19) Uani 1 1 d . . . . .
H39A H -0.268071 0.394692 0.295533 0.068 Uiso 1 1 calc R U . . .
C44 C 0.0157(4) 0.3269(4) 0.2708(3) 0.0511(17) Uani 1 1 d . . . . .
H44A H -0.017447 0.287992 0.293399 0.061 Uiso 1 1 calc R U . . .
C88 C 0.0151(4) -0.0117(4) 0.6408(3) 0.0468(16) Uani 1 1 d . . . . .
H88A H -0.029853 0.012607 0.614838 0.056 Uiso 1 1 calc R U . . .
C92 C 0.4772(4) -0.1041(4) 0.7947(3) 0.0566(19) Uani 1 1 d . . . . .
H92A H 0.508265 -0.092113 0.826456 0.068 Uiso 1 1 calc R U . . .
C99 C 0.7165(5) -0.2371(4) 0.7203(3) 0.0503(16) Uani 1 1 d . . . . .
H99A H 0.737338 -0.283114 0.739310 0.060 Uiso 1 1 calc R U . . .
C94 C 0.4391(4) -0.1916(4) 0.7365(3) 0.0495(17) Uani 1 1 d . . . . .
H94A H 0.444830 -0.239631 0.727932 0.059 Uiso 1 1 calc R U . . .
C98 C 0.7386(4) -0.1746(4) 0.7410(2) 0.0452(15) Uani 1 1 d . . . . .
H98A H 0.773991 -0.177502 0.774351 0.054 Uiso 1 1 calc R U . . .
C51 C 0.4404(4) 0.4186(4) 0.2174(3) 0.068(2) Uani 1 1 d . . . . .
H51A H 0.461913 0.382985 0.246924 0.082 Uiso 1 1 calc R U . . .
C93 C 0.4844(4) -0.1735(4) 0.7830(3) 0.059(2) Uani 1 1 d . . . . .
H93A H 0.520442 -0.209487 0.806601 0.070 Uiso 1 1 calc R U . . .
C50 C 0.5080(4) 0.4518(4) 0.1792(3) 0.0556(18) Uani 1 1 d . . . . .
H50A H 0.575561 0.438455 0.181967 0.067 Uiso 1 1 calc R U . . .
C85 C 0.1469(4) -0.0834(4) 0.7167(3) 0.072(2) Uani 1 1 d . . . . .
H85A H 0.191478 -0.108316 0.742654 0.086 Uiso 1 1 calc R U . . .
C2 C 0.7181(6) 0.8367(4) 0.9131(3) 0.066(2) Uani 1 1 d . . . . .
C87 C -0.0167(5) -0.0678(4) 0.6807(4) 0.072(2) Uani 1 1 d . . . . .
H87A H -0.083612 -0.082632 0.681522 0.087 Uiso 1 1 calc R U . . .
C86 C 0.0468(5) -0.1025(4) 0.7190(4) 0.094(3) Uani 1 1 d . . . . .
H86A H 0.023135 -0.139565 0.747246 0.113 Uiso 1 1 calc R U . . .
S4 S 0.45467(18) 0.58043(10) 0.62051(10) 0.0855(8) Uani 1 1 d D . . . .
C4 C 0.4666(10) 0.5801(6) 0.5455(5) 0.155(5) Uani 1 1 d D U . . .
O10 O 0.4856(4) 0.6508(3) 0.62342(19) 0.0781(16) Uani 1 1 d . . . . .
O11 O 0.3496(4) 0.5687(3) 0.63004(19) 0.0733(16) Uani 1 1 d . . . . .
O12 O 0.5132(5) 0.5233(3) 0.6471(5) 0.198(5) Uani 1 1 d . . . . .
F11 F 0.5516(8) 0.5901(5) 0.5281(4) 0.248(4) Uani 1 1 d D U . . .
F10 F 0.4013(8) 0.6237(5) 0.5200(2) 0.189(3) Uani 1 1 d D U . . .
F12 F 0.4393(8) 0.5086(5) 0.5422(4) 0.248(4) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.249(4) . ?
Ag1 N1 2.330(4) . ?
Ag1 P1 2.3417(14) . ?
Ag4 N10 2.275(4) . ?
Ag4 N9 2.308(4) . ?
Ag4 P4 2.3390(13) . ?
Ag2 N3 2.261(4) . ?
Ag2 N4 2.319(4) . ?
Ag2 P2 2.3387(14) . ?
Ag3 N7 2.244(5) . ?
Ag3 N8 2.335(4) . ?
Ag3 P3 2.3407(16) . ?
P4 C96 1.818(5) . ?
P4 C102 1.833(5) . ?
P4 C109 1.858(5) . ?
P2 C41 1.808(5) . ?
P2 C47 1.819(5) . ?
P2 C53 1.858(5) . ?
P1 C35 1.814(5) . ?
P1 C34 1.829(5) . ?
P1 C54 1.855(5) . ?
S3 O8 1.419(4) . ?
S3 O9 1.425(4) . ?
S3 O7 1.441(4) . ?
S3 C3 1.808(6) . ?
P3 C90 1.819(5) . ?
P3 C84 1.834(5) . ?
P3 C108 1.856(5) . ?
S1 O1 1.422(4) . ?
S1 O3 1.438(4) . ?
S1 O2 1.441(4) . ?
S1 C1 1.814(6) . ?
S2 O4 1.424(4) . ?
S2 O5 1.429(5) . ?
S2 O6 1.444(5) . ?
S2 C2 1.793(8) . ?
F9 C3 1.338(7) . ?
N10 C72 1.318(6) . ?
N10 C80 1.365(6) . ?
N2 C16 1.332(6) . ?
N2 C12 1.364(6) . ?
F2 C1 1.330(7) . ?
N7 C71 1.324(6) . ?
N7 C67 1.368(6) . ?
N1 C5 1.335(7) . ?
N1 C13 1.353(6) . ?
F1 C1 1.330(7) . ?
N9 C83 1.325(6) . ?
N9 C79 1.365(6) . ?
N12 C110 1.338(6) . ?
N12 C114 1.341(6) . ?
N3 C17 1.320(7) . ?
N3 C25 1.349(6) . ?
N11 C110 1.381(6) . ?
N11 C108 1.441(6) . ?
N11 C109 1.461(6) . ?
N6 C59 1.334(6) . ?
N6 C55 1.341(6) . ?
N5 C55 1.391(6) . ?
N5 C53 1.453(6) . ?
N5 C54 1.455(6) . ?
F3 C1 1.318(7) . ?
N4 C28 1.331(6) . ?
N4 C24 1.353(6) . ?
F7 C3 1.320(7) . ?
N8 C60 1.331(7) . ?
N8 C68 1.362(7) . ?
F4 C2 1.335(8) . ?
C12 C11 1.402(7) . ?
C12 C13 1.449(7) . ?
C41 C42 1.379(7) . ?
C41 C46 1.409(7) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C17 C18 1.396(7) . ?
C17 H17A 0.9500 . ?
C102 C103 1.384(7) . ?
C102 C107 1.392(6) . ?
C107 C106 1.388(7) . ?
C107 H10C 0.9500 . ?
C34 C33 1.379(7) . ?
C34 C29 1.393(7) . ?
C47 C52 1.385(7) . ?
C47 C48 1.388(7) . ?
C80 C75 1.395(7) . ?
C80 C79 1.443(7) . ?
C55 C56 1.395(7) . ?
C110 C111 1.396(7) . ?
C71 C70 1.392(8) . ?
C71 H71A 0.9500 . ?
C103 C104 1.392(7) . ?
C103 H10D 0.9500 . ?
C5 C6 1.393(8) . ?
C5 H5B 0.9500 . ?
C106 C105 1.377(7) . ?
C106 H10E 0.9500 . ?
C11 C14 1.406(7) . ?
C11 C10 1.427(8) . ?
C83 C82 1.400(8) . ?
C83 H83A 0.9500 . ?
C108 H10F 0.9900 . ?
C108 H10G 0.9900 . ?
C46 C45 1.369(8) . ?
C46 H46A 0.9500 . ?
C13 C8 1.396(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C105 C104 1.384(7) . ?
C105 H10H 0.9500 . ?
F5 C2 1.341(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C79 C78 1.410(7) . ?
C114 C113 1.380(7) . ?
C114 H11A 0.9500 . ?
F8 C3 1.321(7) . ?
C29 C30 1.381(7) . ?
C29 H29A 0.9500 . ?
C67 C66 1.404(8) . ?
C67 C68 1.445(7) . ?
C16 C15 1.392(7) . ?
C16 H16A 0.9500 . ?
C33 C32 1.386(7) . ?
C33 H33A 0.9500 . ?
C63 C62 1.393(8) . ?
C63 C68 1.407(7) . ?
C63 C64 1.422(8) . ?
C22 C21 1.342(8) . ?
C22 C23 1.432(8) . ?
C22 H22A 0.9500 . ?
C14 C15 1.360(8) . ?
C14 H14A 0.9500 . ?
C96 C101 1.385(7) . ?
C96 C97 1.390(7) . ?
C48 C49 1.393(7) . ?
C48 H48A 0.9500 . ?
C101 C100 1.387(7) . ?
C101 H10I 0.9500 . ?
C35 C40 1.389(7) . ?
C35 C36 1.397(7) . ?
C75 C74 1.414(7) . ?
C75 C76 1.440(7) . ?
C25 C20 1.416(7) . ?
C25 C24 1.448(7) . ?
C56 C57 1.370(7) . ?
C56 H56A 0.9500 . ?
C76 C77 1.330(8) . ?
C76 H76A 0.9500 . ?
C18 C19 1.360(8) . ?
C18 H18A 0.9500 . ?
C104 H10J 0.9500 . ?
C112 C111 1.380(7) . ?
C112 C113 1.392(7) . ?
C112 H11B 0.9500 . ?
C23 C24 1.406(7) . ?
C23 C26 1.410(8) . ?
C78 C81 1.390(7) . ?
C78 C77 1.444(7) . ?
C36 C37 1.377(8) . ?
C36 H36A 0.9500 . ?
C64 C65 1.349(8) . ?
C64 H64A 0.9500 . ?
C70 C69 1.361(8) . ?
C70 H70A 0.9500 . ?
C30 C31 1.382(7) . ?
C30 H30A 0.9500 . ?
C72 C73 1.391(7) . ?
C72 H72A 0.9500 . ?
C32 C31 1.378(7) . ?
C32 H32A 0.9500 . ?
C113 H11C 0.9500 . ?
C111 H11D 0.9500 . ?
C82 C81 1.356(8) . ?
C82 H82A 0.9500 . ?
C84 C85 1.364(8) . ?
C84 C89 1.407(7) . ?
C10 C9 1.334(8) . ?
C10 H10K 0.9500 . ?
C58 C59 1.371(8) . ?
C58 C57 1.394(8) . ?
C58 H58A 0.9500 . ?
C90 C91 1.386(8) . ?
C90 C95 1.392(8) . ?
C77 H77A 0.9500 . ?
C89 C88 1.385(8) . ?
C89 H89A 0.9500 . ?
C42 C43 1.390(8) . ?
C42 H42A 0.9500 . ?
C8 C7 1.399(8) . ?
C8 C9 1.439(7) . ?
C31 H31A 0.9500 . ?
C62 C61 1.355(9) . ?
C62 H62A 0.9500 . ?
C59 H59A 0.9500 . ?
C28 C27 1.395(7) . ?
C28 H28A 0.9500 . ?
C6 C7 1.359(8) . ?
C6 H6C 0.9500 . ?
C40 C39 1.383(8) . ?
C40 H40A 0.9500 . ?
C97 C98 1.396(8) . ?
C97 H97A 0.9500 . ?
C19 C20 1.410(8) . ?
C19 H19A 0.9500 . ?
C15 H15A 0.9500 . ?
C26 C27 1.372(8) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C81 H81A 0.9500 . ?
C65 C66 1.442(8) . ?
C65 H65A 0.9500 . ?
C9 H9B 0.9500 . ?
C66 C69 1.396(8) . ?
C20 C21 1.439(8) . ?
C21 H21A 0.9500 . ?
C100 C99 1.369(8) . ?
C100 H10L 0.9500 . ?
C52 C51 1.386(8) . ?
C52 H52A 0.9500 . ?
C57 H57A 0.9500 . ?
C74 C73 1.355(8) . ?
C74 H74A 0.9500 . ?
C49 C50 1.370(8) . ?
C49 H49A 0.9500 . ?
C73 H73A 0.9500 . ?
C69 H69A 0.9500 . ?
C7 H7B 0.9500 . ?
C45 C44 1.392(9) . ?
C45 H45A 0.9500 . ?
C95 C94 1.385(8) . ?
C95 H95A 0.9500 . ?
C61 C60 1.415(8) . ?
C61 H61A 0.9500 . ?
C91 C92 1.379(8) . ?
C91 H91A 0.9500 . ?
C60 H60A 0.9500 . ?
F6 C2 1.319(9) . ?
C38 C39 1.365(10) . ?
C38 C37 1.382(9) . ?
C38 H38A 0.9500 . ?
C37 H37A 0.9500 . ?
C43 C44 1.364(9) . ?
C43 H43A 0.9500 . ?
C39 H39A 0.9500 . ?
C44 H44A 0.9500 . ?
C88 C87 1.378(10) . ?
C88 H88A 0.9500 . ?
C92 C93 1.366(10) . ?
C92 H92A 0.9500 . ?
C99 C98 1.376(9) . ?
C99 H99A 0.9500 . ?
C94 C93 1.396(10) . ?
C94 H94A 0.9500 . ?
C98 H98A 0.9500 . ?
C51 C50 1.379(9) . ?
C51 H51A 0.9500 . ?
C93 H93A 0.9500 . ?
C50 H50A 0.9500 . ?
C85 C86 1.405(9) . ?
C85 H85A 0.9500 . ?
C87 C86 1.367(11) . ?
C87 H87A 0.9500 . ?
C86 H86A 0.9500 . ?
S4 O10 1.386(6) . ?
S4 O12 1.403(6) . ?
S4 O11 1.455(6) . ?
S4 C4 1.854(12) . ?
C4 F11 1.233(11) . ?
C4 F10 1.296(12) . ?
C4 F12 1.394(11) . ?

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 N1 73.48(15) . . ?
N2 Ag1 P1 150.77(11) . . ?
N1 Ag1 P1 132.93(11) . . ?
N10 Ag4 N9 73.31(14) . . ?
N10 Ag4 P4 144.02(11) . . ?
N9 Ag4 P4 140.48(10) . . ?
N3 Ag2 N4 73.39(15) . . ?
N3 Ag2 P2 151.13(11) . . ?
N4 Ag2 P2 134.73(11) . . ?
N7 Ag3 N8 73.65(16) . . ?
N7 Ag3 P3 147.63(11) . . ?
N8 Ag3 P3 138.40(13) . . ?
C96 P4 C102 102.8(2) . . ?
C96 P4 C109 101.8(2) . . ?
C102 P4 C109 106.5(2) . . ?
C96 P4 Ag4 116.61(16) . . ?
C102 P4 Ag4 112.34(16) . . ?
C109 P4 Ag4 115.35(15) . . ?
C41 P2 C47 105.3(2) . . ?
C41 P2 C53 103.8(2) . . ?
C47 P2 C53 102.6(2) . . ?
C41 P2 Ag2 114.87(17) . . ?
C47 P2 Ag2 112.46(17) . . ?
C53 P2 Ag2 116.40(17) . . ?
C35 P1 C34 103.4(2) . . ?
C35 P1 C54 102.7(2) . . ?
C34 P1 C54 106.7(2) . . ?
C35 P1 Ag1 115.90(16) . . ?
C34 P1 Ag1 110.85(16) . . ?
C54 P1 Ag1 116.07(16) . . ?
O8 S3 O9 114.6(3) . . ?
O8 S3 O7 114.5(3) . . ?
O9 S3 O7 115.1(3) . . ?
O8 S3 C3 103.5(3) . . ?
O9 S3 C3 103.3(3) . . ?
O7 S3 C3 103.7(3) . . ?
C90 P3 C84 106.1(2) . . ?
C90 P3 C108 104.7(2) . . ?
C84 P3 C108 101.1(2) . . ?
C90 P3 Ag3 112.9(2) . . ?
C84 P3 Ag3 113.08(18) . . ?
C108 P3 Ag3 117.57(17) . . ?
O1 S1 O3 115.2(3) . . ?
O1 S1 O2 114.1(3) . . ?
O3 S1 O2 114.7(3) . . ?
O1 S1 C1 103.8(3) . . ?
O3 S1 C1 103.4(3) . . ?
O2 S1 C1 103.4(3) . . ?
O4 S2 O5 115.4(3) . . ?
O4 S2 O6 115.5(3) . . ?
O5 S2 O6 113.8(3) . . ?
O4 S2 C2 103.6(3) . . ?
O5 S2 C2 102.5(3) . . ?
O6 S2 C2 103.7(4) . . ?
C72 N10 C80 118.5(4) . . ?
C72 N10 Ag4 125.6(3) . . ?
C80 N10 Ag4 115.7(3) . . ?
C16 N2 C12 118.0(4) . . ?
C16 N2 Ag1 126.1(3) . . ?
C12 N2 Ag1 115.9(3) . . ?
C71 N7 C67 118.0(5) . . ?
C71 N7 Ag3 125.9(4) . . ?
C67 N7 Ag3 116.1(3) . . ?
C5 N1 C13 117.9(5) . . ?
C5 N1 Ag1 128.3(4) . . ?
C13 N1 Ag1 113.8(3) . . ?
C83 N9 C79 117.7(4) . . ?
C83 N9 Ag4 128.2(3) . . ?
C79 N9 Ag4 113.9(3) . . ?
C110 N12 C114 117.4(4) . . ?
C17 N3 C25 118.8(5) . . ?
C17 N3 Ag2 125.7(3) . . ?
C25 N3 Ag2 115.5(3) . . ?
C110 N11 C108 121.7(4) . . ?
C110 N11 C109 118.0(4) . . ?
C108 N11 C109 118.3(4) . . ?
C59 N6 C55 117.5(4) . . ?
C55 N5 C53 121.4(4) . . ?
C55 N5 C54 117.9(4) . . ?
C53 N5 C54 118.4(4) . . ?
C28 N4 C24 118.0(4) . . ?
C28 N4 Ag2 127.9(4) . . ?
C24 N4 Ag2 114.0(3) . . ?
C60 N8 C68 118.5(5) . . ?
C60 N8 Ag3 128.2(4) . . ?
C68 N8 Ag3 113.2(3) . . ?
N2 C12 C11 122.2(5) . . ?
N2 C12 C13 118.6(4) . . ?
C11 C12 C13 119.3(5) . . ?
C42 C41 C46 118.5(5) . . ?
C42 C41 P2 120.3(4) . . ?
C46 C41 P2 121.2(4) . . ?
N11 C109 P4 114.4(3) . . ?
N11 C109 H10A 108.7 . . ?
P4 C109 H10A 108.7 . . ?
N11 C109 H10B 108.7 . . ?
P4 C109 H10B 108.7 . . ?
H10A C109 H10B 107.6 . . ?
N3 C17 C18 123.5(5) . . ?
N3 C17 H17A 118.2 . . ?
C18 C17 H17A 118.2 . . ?
C103 C102 C107 119.6(4) . . ?
C103 C102 P4 118.8(3) . . ?
C107 C102 P4 121.5(4) . . ?
C106 C107 C102 119.3(5) . . ?
C106 C107 H10C 120.3 . . ?
C102 C107 H10C 120.3 . . ?
C33 C34 C29 118.7(5) . . ?
C33 C34 P1 122.4(4) . . ?
C29 C34 P1 118.8(4) . . ?
C52 C47 C48 119.2(5) . . ?
C52 C47 P2 121.1(4) . . ?
C48 C47 P2 119.6(4) . . ?
N10 C80 C75 121.7(5) . . ?
N10 C80 C79 117.7(4) . . ?
C75 C80 C79 120.5(5) . . ?
N6 C55 N5 113.7(4) . . ?
N6 C55 C56 122.5(5) . . ?
N5 C55 C56 123.8(4) . . ?
N12 C110 N11 113.5(4) . . ?
N12 C110 C111 122.7(5) . . ?
N11 C110 C111 123.7(4) . . ?
N7 C71 C70 123.2(5) . . ?
N7 C71 H71A 118.4 . . ?
C70 C71 H71A 118.4 . . ?
C102 C103 C104 120.6(4) . . ?
C102 C103 H10D 119.7 . . ?
C104 C103 H10D 119.7 . . ?
N1 C5 C6 123.7(5) . . ?
N1 C5 H5B 118.2 . . ?
C6 C5 H5B 118.2 . . ?
C105 C106 C107 121.1(5) . . ?
C105 C106 H10E 119.4 . . ?
C107 C106 H10E 119.4 . . ?
C12 C11 C14 117.7(5) . . ?
C12 C11 C10 119.2(5) . . ?
C14 C11 C10 123.1(5) . . ?
N9 C83 C82 123.8(5) . . ?
N9 C83 H83A 118.1 . . ?
C82 C83 H83A 118.1 . . ?
N11 C108 P3 113.1(3) . . ?
N11 C108 H10F 109.0 . . ?
P3 C108 H10F 109.0 . . ?
N11 C108 H10G 109.0 . . ?
P3 C108 H10G 109.0 . . ?
H10F C108 H10G 107.8 . . ?
C45 C46 C41 120.9(5) . . ?
C45 C46 H46A 119.5 . . ?
C41 C46 H46A 119.5 . . ?
N1 C13 C8 122.0(5) . . ?
N1 C13 C12 118.2(4) . . ?
C8 C13 C12 119.8(5) . . ?
N5 C54 P1 114.1(3) . . ?
N5 C54 H54A 108.7 . . ?
P1 C54 H54A 108.7 . . ?
N5 C54 H54B 108.7 . . ?
P1 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C106 C105 C104 119.7(5) . . ?
C106 C105 H10H 120.2 . . ?
C104 C105 H10H 120.2 . . ?
N5 C53 P2 112.9(3) . . ?
N5 C53 H53A 109.0 . . ?
P2 C53 H53A 109.0 . . ?
N5 C53 H53B 109.0 . . ?
P2 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
N9 C79 C78 122.2(5) . . ?
N9 C79 C80 118.9(4) . . ?
C78 C79 C80 118.9(5) . . ?
N12 C114 C113 124.4(5) . . ?
N12 C114 H11A 117.8 . . ?
C113 C114 H11A 117.8 . . ?
C30 C29 C34 120.9(5) . . ?
C30 C29 H29A 119.6 . . ?
C34 C29 H29A 119.6 . . ?
N7 C67 C66 122.0(5) . . ?
N7 C67 C68 118.4(5) . . ?
C66 C67 C68 119.6(5) . . ?
N2 C16 C15 123.3(5) . . ?
N2 C16 H16A 118.4 . . ?
C15 C16 H16A 118.4 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C62 C63 C68 117.7(6) . . ?
C62 C63 C64 122.1(6) . . ?
C68 C63 C64 120.2(5) . . ?
C21 C22 C23 121.1(5) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C15 C14 C11 119.9(5) . . ?
C15 C14 H14A 120.1 . . ?
C11 C14 H14A 120.1 . . ?
C101 C96 C97 118.7(5) . . ?
C101 C96 P4 122.3(4) . . ?
C97 C96 P4 119.0(4) . . ?
C47 C48 C49 119.8(5) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C96 C101 C100 121.1(5) . . ?
C96 C101 H10I 119.4 . . ?
C100 C101 H10I 119.4 . . ?
C40 C35 C36 118.2(5) . . ?
C40 C35 P1 118.3(4) . . ?
C36 C35 P1 123.5(4) . . ?
C80 C75 C74 118.1(5) . . ?
C80 C75 C76 119.0(5) . . ?
C74 C75 C76 122.9(5) . . ?
N3 C25 C20 121.6(5) . . ?
N3 C25 C24 119.1(5) . . ?
C20 C25 C24 119.3(5) . . ?
C57 C56 C55 118.4(5) . . ?
C57 C56 H56A 120.8 . . ?
C55 C56 H56A 120.8 . . ?
C77 C76 C75 121.0(5) . . ?
C77 C76 H76A 119.5 . . ?
C75 C76 H76A 119.5 . . ?
C19 C18 C17 118.9(5) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C105 C104 C103 119.7(5) . . ?
C105 C104 H10J 120.2 . . ?
C103 C104 H10J 120.2 . . ?
C111 C112 C113 119.8(5) . . ?
C111 C112 H11B 120.1 . . ?
C113 C112 H11B 120.1 . . ?
C24 C23 C26 116.9(5) . . ?
C24 C23 C22 120.3(5) . . ?
C26 C23 C22 122.8(5) . . ?
C81 C78 C79 117.2(5) . . ?
C81 C78 C77 124.1(5) . . ?
C79 C78 C77 118.8(5) . . ?
C37 C36 C35 120.3(5) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C65 C64 C63 120.8(5) . . ?
C65 C64 H64A 119.6 . . ?
C63 C64 H64A 119.6 . . ?
C69 C70 C71 119.2(5) . . ?
C69 C70 H70A 120.4 . . ?
C71 C70 H70A 120.4 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
N10 C72 C73 123.1(5) . . ?
N10 C72 H72A 118.5 . . ?
C73 C72 H72A 118.5 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C114 C113 C112 117.3(5) . . ?
C114 C113 H11C 121.4 . . ?
C112 C113 H11C 121.4 . . ?
C112 C111 C110 118.4(5) . . ?
C112 C111 H11D 120.8 . . ?
C110 C111 H11D 120.8 . . ?
C81 C82 C83 117.9(5) . . ?
C81 C82 H82A 121.1 . . ?
C83 C82 H82A 121.1 . . ?
C85 C84 C89 120.3(5) . . ?
C85 C84 P3 122.5(5) . . ?
C89 C84 P3 117.1(4) . . ?
C9 C10 C11 121.6(5) . . ?
C9 C10 H10K 119.2 . . ?
C11 C10 H10K 119.2 . . ?
N8 C68 C63 122.4(5) . . ?
N8 C68 C67 118.6(5) . . ?
C63 C68 C67 119.1(5) . . ?
C59 C58 C57 117.5(5) . . ?
C59 C58 H58A 121.3 . . ?
C57 C58 H58A 121.3 . . ?
C91 C90 C95 119.3(5) . . ?
C91 C90 P3 119.5(5) . . ?
C95 C90 P3 121.2(4) . . ?
C76 C77 C78 121.8(5) . . ?
C76 C77 H77A 119.1 . . ?
C78 C77 H77A 119.1 . . ?
C88 C89 C84 119.6(6) . . ?
C88 C89 H89A 120.2 . . ?
C84 C89 H89A 120.2 . . ?
C41 C42 C43 120.1(6) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C13 C8 C7 118.2(5) . . ?
C13 C8 C9 119.0(5) . . ?
C7 C8 C9 122.8(5) . . ?
C32 C31 C30 119.8(5) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C61 C62 C63 120.1(6) . . ?
C61 C62 H62A 119.9 . . ?
C63 C62 H62A 119.9 . . ?
N6 C59 C58 124.2(5) . . ?
N6 C59 H59A 117.9 . . ?
C58 C59 H59A 117.9 . . ?
N4 C28 C27 123.2(5) . . ?
N4 C28 H28A 118.4 . . ?
C27 C28 H28A 118.4 . . ?
C7 C6 C5 118.1(5) . . ?
C7 C6 H6C 120.9 . . ?
C5 C6 H6C 120.9 . . ?
C39 C40 C35 121.3(6) . . ?
C39 C40 H40A 119.3 . . ?
C35 C40 H40A 119.3 . . ?
C96 C97 C98 120.2(5) . . ?
C96 C97 H97A 119.9 . . ?
C98 C97 H97A 119.9 . . ?
N4 C24 C23 123.2(5) . . ?
N4 C24 C25 118.0(4) . . ?
C23 C24 C25 118.9(5) . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C27 C26 C23 119.9(5) . . ?
C27 C26 H26A 120.1 . . ?
C23 C26 H26A 120.1 . . ?
C26 C27 C28 118.8(5) . . ?
C26 C27 H27A 120.6 . . ?
C28 C27 H27A 120.6 . . ?
C82 C81 C78 121.2(5) . . ?
C82 C81 H81A 119.4 . . ?
C78 C81 H81A 119.4 . . ?
C64 C65 C66 121.0(6) . . ?
C64 C65 H65A 119.5 . . ?
C66 C65 H65A 119.5 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9B 119.4 . . ?
C8 C9 H9B 119.4 . . ?
C69 C66 C67 117.8(5) . . ?
C69 C66 C65 122.9(6) . . ?
C67 C66 C65 119.2(5) . . ?
C19 C20 C25 117.9(5) . . ?
C19 C20 C21 122.6(5) . . ?
C25 C20 C21 119.5(5) . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C99 C100 C101 119.4(6) . . ?
C99 C100 H10L 120.3 . . ?
C101 C100 H10L 120.3 . . ?
C47 C52 C51 120.1(5) . . ?
C47 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C56 C57 C58 119.8(5) . . ?
C56 C57 H57A 120.1 . . ?
C58 C57 H57A 120.1 . . ?
C73 C74 C75 119.0(5) . . ?
C73 C74 H74A 120.5 . . ?
C75 C74 H74A 120.5 . . ?
C50 C49 C48 121.0(5) . . ?
C50 C49 H49A 119.5 . . ?
C48 C49 H49A 119.5 . . ?
C74 C73 C72 119.6(5) . . ?
C74 C73 H73A 120.2 . . ?
C72 C73 H73A 120.2 . . ?
C70 C69 C66 119.8(6) . . ?
C70 C69 H69A 120.1 . . ?
C66 C69 H69A 120.1 . . ?
F7 C3 F8 108.1(5) . . ?
F7 C3 F9 107.6(5) . . ?
F8 C3 F9 106.6(5) . . ?
F7 C3 S3 111.4(4) . . ?
F8 C3 S3 111.3(5) . . ?
F9 C3 S3 111.7(4) . . ?
C6 C7 C8 120.1(5) . . ?
C6 C7 H7B 119.9 . . ?
C8 C7 H7B 119.9 . . ?
C46 C45 C44 119.7(6) . . ?
C46 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C94 C95 C90 120.2(6) . . ?
C94 C95 H95A 119.9 . . ?
C90 C95 H95A 119.9 . . ?
C62 C61 C60 119.5(6) . . ?
C62 C61 H61A 120.3 . . ?
C60 C61 H61A 120.3 . . ?
C92 C91 C90 120.3(7) . . ?
C92 C91 H91A 119.8 . . ?
C90 C91 H91A 119.8 . . ?
N8 C60 C61 121.9(6) . . ?
N8 C60 H60A 119.1 . . ?
C61 C60 H60A 119.1 . . ?
F3 C1 F1 108.0(5) . . ?
F3 C1 F2 107.1(5) . . ?
F1 C1 F2 107.8(5) . . ?
F3 C1 S1 110.9(4) . . ?
F1 C1 S1 110.7(4) . . ?
F2 C1 S1 112.1(4) . . ?
C39 C38 C37 120.5(6) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C36 C37 C38 120.1(6) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C44 C43 C42 121.0(6) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C38 C39 C40 119.5(6) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C43 C44 C45 119.8(6) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C87 C88 C89 119.6(6) . . ?
C87 C88 H88A 120.2 . . ?
C89 C88 H88A 120.2 . . ?
C93 C92 C91 120.5(7) . . ?
C93 C92 H92A 119.7 . . ?
C91 C92 H92A 119.7 . . ?
C100 C99 C98 120.9(6) . . ?
C100 C99 H99A 119.5 . . ?
C98 C99 H99A 119.5 . . ?
C95 C94 C93 119.5(7) . . ?
C95 C94 H94A 120.3 . . ?
C93 C94 H94A 120.3 . . ?
C99 C98 C97 119.7(5) . . ?
C99 C98 H98A 120.2 . . ?
C97 C98 H98A 120.2 . . ?
C50 C51 C52 120.7(6) . . ?
C50 C51 H51A 119.6 . . ?
C52 C51 H51A 119.6 . . ?
C92 C93 C94 120.1(6) . . ?
C92 C93 H93A 119.9 . . ?
C94 C93 H93A 119.9 . . ?
C49 C50 C51 119.2(5) . . ?
C49 C50 H50A 120.4 . . ?
C51 C50 H50A 120.4 . . ?
C84 C85 C86 119.4(7) . . ?
C84 C85 H85A 120.3 . . ?
C86 C85 H85A 120.3 . . ?
F6 C2 F4 107.8(7) . . ?
F6 C2 F5 105.4(6) . . ?
F4 C2 F5 106.7(7) . . ?
F6 C2 S2 112.2(6) . . ?
F4 C2 S2 112.9(5) . . ?
F5 C2 S2 111.4(6) . . ?
C86 C87 C88 120.9(6) . . ?
C86 C87 H87A 119.5 . . ?
C88 C87 H87A 119.5 . . ?
C87 C86 C85 120.1(7) . . ?
C87 C86 H86A 120.0 . . ?
C85 C86 H86A 120.0 . . ?
O10 S4 O12 116.6(5) . . ?
O10 S4 O11 114.2(3) . . ?
O12 S4 O11 113.6(3) . . ?
O10 S4 C4 100.5(4) . . ?
O12 S4 C4 107.5(6) . . ?
O11 S4 C4 102.1(5) . . ?
F11 C4 F10 115.2(13) . . ?
F11 C4 F12 108.9(9) . . ?
F10 C4 F12 108.2(12) . . ?
F11 C4 S4 113.1(10) . . ?
F10 C4 S4 109.3(7) . . ?
F12 C4 S4 101.1(8) . . ?

_refine_diff_density_max         2.015
_refine_diff_density_min         -1.926
_refine_diff_density_rms         0.112




# start Validation Reply Form

_vrf_PLAT910_2_a_sq              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         33 Note  
RESPONSE: Some reflections below theta(min) are too strong, and 
therefore these reflections were excluded.

;
# end Validation Reply Form
####################################################################### 
# 
# 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_zn-265
_database_code_depnum_ccdc_archive 'CCDC 2206223'
loop_
_audit_author_name
_audit_author_address
'Zhenzhou Sun'
;Capital Normal University
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_audit_creation_date             2021-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 Ag N6 P2, C F3 O3 S'
_chemical_formula_sum            'C46 H36 Ag F3 N6 O3 P2 S'
_chemical_formula_weight         979.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 P2 S2 O4 F7 Ag1'
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'
P P 0.2955 0.4335 '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                   13.9056(2)
_cell_length_b                   22.9786(2)
_cell_length_c                   14.7403(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.689(2)
_cell_angle_gamma                90
_cell_volume                     4208.15(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16873
_cell_measurement_temperature    172.97(10)
_cell_measurement_theta_max      73.5440
_cell_measurement_theta_min      4.0450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24089
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.847
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_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    -89.00  17.00   0.50    1.50    --    0.00 -37.00  90.00  212
  2  ω    -27.00  17.00   0.50    1.50    --    0.00 -37.00-180.00   88
  3  ω     32.00  62.00   0.50    1.50    --    0.00  37.00-120.00   60
  4  ω     -2.00  23.00   0.50    1.50    --    0.00  37.00-120.00   50
  5  ω     41.00 125.00   0.50    6.00    --   94.60 -82.00-180.00  168
  6  ω    112.00 182.00   0.50    6.00    --   94.60  82.00-120.00  140
  7  ω      5.00  76.00   0.50    6.00    --   94.60 -77.00 120.00  142
  8  ω     77.00 102.00   0.50    6.00    --   94.60 -61.00-180.00   50
  9  ω     72.00 180.00   0.50    6.00    --   94.60  61.00 -60.00  216
 10  ω     80.00 106.00   0.50    6.00    --   94.60 -82.00  90.00   52
 11  ω      5.00  73.00   0.50    6.00    --   94.60 -61.00-180.00  136
 12  ω     71.00 183.00   0.50    6.00    --   94.60  61.00  30.00  224
 13  ω     96.00 126.00   0.50    6.00    --   94.60 -82.00 -90.00   60
 14  ω     83.00 109.00   0.50    6.00    --   94.60 -82.00  30.00   52
 15  ω     67.00 126.00   0.50    6.00    --   94.60 -82.00  -9.46  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0077672000
_diffrn_orient_matrix_UB_12      -0.0668699000
_diffrn_orient_matrix_UB_13      0.0043060000
_diffrn_orient_matrix_UB_21      0.1217330000
_diffrn_orient_matrix_UB_22      0.0042284000
_diffrn_orient_matrix_UB_23      0.0704062000
_diffrn_orient_matrix_UB_31      -0.0223136000
_diffrn_orient_matrix_UB_32      -0.0001404000
_diffrn_orient_matrix_UB_33      0.0934025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6555
_reflns_number_total             7350
_reflns_odcompleteness_completeness 99.47
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.075
_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)+(0.1162P)²+9.6167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(S1A)=1-FVAR(1)
 Sof(S1)=FVAR(1)
 Sof(C46A)=1-FVAR(2)
 Sof(C46)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C18(H18), C8(H8), C2(H2), C13(H13), C43(H43), C1(H1),
 C45(H45), C39(H39), C35(H35), C28(H28), C41(H41), C32(H32), C9(H9), C26(H26),
 C44(H44), C42(H42), C15(H15), C38(H38), C17(H17), C22(H22), C37(H37), C29(H29),
  C14(H14), C25(H25), C36(H36), C30(H30), C16(H16), C23(H23), C24(H24), C31(H31)
;
_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 0.64687(3) 0.77559(2) 0.26455(3) 0.03005(17) Uani 1 1 d . . . . .
P1 P 0.61939(10) 0.81181(5) 0.40710(10) 0.0283(3) Uani 1 1 d . . . . .
P2 P 0.58581(10) 0.65840(5) 0.61771(10) 0.0292(3) Uani 1 1 d . . . . .
N6 N 0.6904(3) 0.70802(18) 0.5146(3) 0.0317(9) Uani 1 1 d . . . . .
N2 N 0.7986(3) 0.72608(17) 0.2734(4) 0.0300(9) Uani 1 1 d . . . . .
N1 N 0.6119(3) 0.67341(18) 0.2487(3) 0.0293(9) Uani 1 1 d . . . . .
N3 N 0.7649(4) 0.4849(2) 0.2485(4) 0.0442(11) Uani 1 1 d . . . . .
F3 F 1.2512(4) 0.8715(3) 0.6211(4) 0.0922(16) Uani 1 1 d . . . . .
N5 N 0.7699(4) 0.6209(2) 0.5083(4) 0.0416(11) Uani 1 1 d . . . . .
N4 N 0.9549(4) 0.5396(2) 0.2687(4) 0.0434(11) Uani 1 1 d . . . . .
F1 F 1.1383(5) 0.8352(3) 0.6706(4) 0.1034(19) Uani 1 1 d . . . . .
C20 C 0.5942(4) 0.6765(2) 0.4982(4) 0.0298(10) Uani 1 1 d . . . . .
H20A H 0.591504 0.640677 0.462257 0.036 Uiso 1 1 calc R U . . .
H20B H 0.531894 0.699609 0.455167 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7788(4) 0.6792(2) 0.5165(4) 0.0320(11) Uani 1 1 d . . . . .
C6 C 0.7929(4) 0.6673(2) 0.2655(4) 0.0283(10) Uani 1 1 d . . . . .
C5 C 0.6938(4) 0.6393(2) 0.2549(4) 0.0288(10) Uani 1 1 d . . . . .
C27 C 0.6582(4) 0.5899(2) 0.6569(4) 0.0315(11) Uani 1 1 d . . . . .
C21 C 0.4446(4) 0.6389(2) 0.5704(4) 0.0354(12) Uani 1 1 d . . . . .
C40 C 0.6615(4) 0.8862(2) 0.4508(4) 0.0324(11) Uani 1 1 d . . . . .
C34 C 0.4788(4) 0.8098(2) 0.3820(4) 0.0349(11) Uani 1 1 d . . . . .
C7 C 0.8782(4) 0.6335(2) 0.2672(4) 0.0340(11) Uani 1 1 d . . . . .
C11 C 0.7756(4) 0.5432(2) 0.2539(4) 0.0345(11) Uani 1 1 d . . . . .
C46 C 1.1607(4) 0.8324(2) 0.5886(4) 0.0232(17) Uiso 0.808(16) 1 d . . P A 1
C33 C 0.6887(4) 0.7702(2) 0.5279(4) 0.0317(11) Uani 1 1 d . . . . .
H33A H 0.762231 0.784033 0.563894 0.038 Uiso 1 1 calc R U . . .
H33B H 0.653122 0.778291 0.570051 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8861(4) 0.7523(2) 0.2773(4) 0.0360(11) Uani 1 1 d . . . . .
H10 H 0.890642 0.792598 0.282540 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5899(5) 0.5526(2) 0.2396(5) 0.0416(13) Uani 1 1 d . . . . .
H3 H 0.581914 0.512314 0.236158 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6865(4) 0.5784(2) 0.2497(4) 0.0320(11) Uani 1 1 d . . . . .
C18 C 0.8703(5) 0.7084(3) 0.5242(5) 0.0436(13) Uani 1 1 d . . . . .
H18 H 0.874819 0.748778 0.527001 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8694(4) 0.5710(2) 0.2625(4) 0.0353(11) Uani 1 1 d . . . . .
C8 C 0.9670(4) 0.6620(3) 0.2691(5) 0.0428(13) Uani 1 1 d . . . . .
H8 H 1.023145 0.640925 0.267345 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5076(4) 0.5881(3) 0.2349(5) 0.0422(13) Uani 1 1 d . . . . .
H2 H 0.443644 0.572102 0.229010 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8492(5) 0.4551(3) 0.2534(5) 0.0495(15) Uani 1 1 d . . . . .
H13 H 0.845588 0.414651 0.250356 0.059 Uiso 1 1 calc R U . . .
C43 C 0.7363(6) 0.9999(3) 0.5074(5) 0.0508(15) Uani 1 1 d . . . . .
H43 H 0.760765 1.037745 0.526010 0.061 Uiso 1 1 calc R U . . .
C1 C 0.5216(4) 0.6480(2) 0.2389(4) 0.0371(12) Uani 1 1 d . . . . .
H1 H 0.465319 0.671537 0.234668 0.045 Uiso 1 1 calc R U . . .
C45 C 0.7709(5) 0.8993(3) 0.4892(5) 0.0405(13) Uani 1 1 d . . . . .
H45 H 0.819397 0.869781 0.496209 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4483(5) 0.8242(3) 0.4585(6) 0.0485(15) Uani 1 1 d . . . . .
H39 H 0.500386 0.833993 0.523224 0.058 Uiso 1 1 calc R U . . .
C35 C 0.4006(5) 0.7953(3) 0.2872(5) 0.0462(14) Uani 1 1 d . . . . .
H35 H 0.420388 0.785754 0.236553 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6249(5) 0.5402(2) 0.5949(5) 0.0445(13) Uani 1 1 d . . . . .
H28 H 0.563055 0.541780 0.533228 0.053 Uiso 1 1 calc R U . . .
C41 C 0.5900(5) 0.9312(2) 0.4408(5) 0.0418(13) Uani 1 1 d . . . . .
H41 H 0.516749 0.923509 0.414628 0.050 Uiso 1 1 calc R U . . .
C32 C 0.7499(5) 0.5866(3) 0.7473(4) 0.0406(13) Uani 1 1 d . . . . .
H32 H 0.772963 0.619024 0.789311 0.049 Uiso 1 1 calc R U . . .
C9 C 0.9711(5) 0.7215(3) 0.2737(6) 0.0471(15) Uani 1 1 d . . . . .
H9 H 1.029783 0.741303 0.274461 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3652(5) 0.6709(3) 0.4956(7) 0.0588(19) Uani 1 1 d . . . . .
H26 H 0.384579 0.701231 0.465318 0.071 Uiso 1 1 calc R U . . .
C44 C 0.8085(5) 0.9559(3) 0.5172(5) 0.0481(15) Uani 1 1 d . . . . .
H44 H 0.881457 0.964085 0.542205 0.058 Uiso 1 1 calc R U . . .
C42 C 0.6279(6) 0.9875(3) 0.4699(5) 0.0511(15) Uani 1 1 d . . . . .
H42 H 0.579923 1.017141 0.464097 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8536(6) 0.5902(3) 0.5123(5) 0.0532(16) Uani 1 1 d . . . . .
H15 H 0.847434 0.549836 0.507621 0.064 Uiso 1 1 calc R U . . .
C38 C 0.3407(6) 0.8239(3) 0.4369(8) 0.066(2) Uani 1 1 d . . . . .
H38 H 0.320581 0.834157 0.487012 0.079 Uiso 1 1 calc R U . . .
C17 C 0.9558(5) 0.6736(4) 0.5275(5) 0.0572(18) Uani 1 1 d . . . . .
H17 H 1.018379 0.691224 0.533022 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4129(5) 0.5957(3) 0.6160(5) 0.0558(17) Uani 1 1 d . . . . .
H22 H 0.464634 0.573729 0.668037 0.067 Uiso 1 1 calc R U . . .
C37 C 0.2644(6) 0.8086(3) 0.3434(9) 0.073(3) Uani 1 1 d . . . . .
H37 H 0.192592 0.807465 0.330797 0.088 Uiso 1 1 calc R U . . .
C29 C 0.6823(6) 0.4893(3) 0.6240(6) 0.0580(17) Uani 1 1 d . . . . .
H29 H 0.659289 0.456577 0.582582 0.070 Uiso 1 1 calc R U . . .
C14 C 0.9429(5) 0.4826(3) 0.2629(5) 0.0509(15) Uani 1 1 d . . . . .
H14 H 0.999189 0.459700 0.265323 0.061 Uiso 1 1 calc R U . . .
C25 C 0.2563(6) 0.6595(3) 0.4638(8) 0.078(3) Uani 1 1 d . . . . .
H25 H 0.203974 0.681450 0.412324 0.094 Uiso 1 1 calc R U . . .
C36 C 0.2918(5) 0.7945(3) 0.2652(7) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.239065 0.784877 0.200657 0.079 Uiso 1 1 calc R U . . .
C30 C 0.7750(6) 0.4871(3) 0.7156(6) 0.064(2) Uani 1 1 d . . . . .
H30 H 0.814447 0.452736 0.735765 0.077 Uiso 1 1 calc R U . . .
C16 C 0.9470(6) 0.6148(3) 0.5228(6) 0.0615(19) Uani 1 1 d . . . . .
H16 H 1.003647 0.591707 0.526641 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3047(6) 0.5848(4) 0.5851(7) 0.074(2) Uani 1 1 d . . . . .
H23 H 0.284669 0.555694 0.617036 0.089 Uiso 1 1 calc R U . . .
C24 C 0.2276(6) 0.6158(3) 0.5089(7) 0.066(2) Uani 1 1 d . . . . .
H24 H 0.155288 0.607268 0.487539 0.079 Uiso 1 1 calc R U . . .
C31 C 0.8087(6) 0.5354(3) 0.7766(6) 0.0570(17) Uani 1 1 d . . . . .
H31 H 0.871051 0.533791 0.837846 0.068 Uiso 1 1 calc R U . . .
O3 O 1.0845(4) 0.8713(3) 0.4066(4) 0.0752(16) Uani 1 1 d . . . . .
O2 O 0.9648(4) 0.8328(3) 0.4670(5) 0.0838(19) Uani 1 1 d . . . . .
F2 F 1.1557(6) 0.7793(3) 0.5317(6) 0.112(2) Uiso 1 1 d . . . . .
S1 S 1.0519(3) 0.87178(15) 0.4844(3) 0.0604(12) Uiso 0.541(6) 1 d . . P A 1
O1 O 1.0682(6) 0.9275(3) 0.5478(6) 0.109(2) Uiso 1 1 d . . . . .
S1A S 1.0734(3) 0.82945(15) 0.4802(3) 0.0479(12) Uiso 0.459(6) 1 d . . P A 2
C46A C 1.1428(14) 0.8698(7) 0.5947(13) 0.006(6) Uiso 0.192(16) 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 P1 2.4444(12) . ?
Ag1 P2 2.4609(13) 4_575 ?
Ag1 N2 2.349(4) . ?
Ag1 N1 2.388(4) . ?
P1 C40 1.829(5) . ?
P1 C34 1.819(5) . ?
P1 C33 1.863(5) . ?
P2 C20 1.864(5) . ?
P2 C27 1.818(5) . ?
P2 C21 1.820(5) . ?
N6 C20 1.443(6) . ?
N6 C19 1.385(6) . ?
N6 C33 1.444(6) . ?
N2 C6 1.355(6) . ?
N2 C10 1.335(7) . ?
N1 C5 1.351(6) . ?
N1 C1 1.333(6) . ?
N3 C11 1.346(7) . ?
N3 C13 1.332(8) . ?
F3 C46 1.442(7) . ?
F3 C46A 1.377(17) . ?
N5 C19 1.345(7) . ?
N5 C15 1.339(7) . ?
N4 C12 1.358(7) . ?
N4 C14 1.319(8) . ?
F1 C46 1.378(7) . ?
F1 C46A 1.396(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 C18 1.398(7) . ?
C6 C5 1.463(6) . ?
C6 C7 1.409(7) . ?
C5 C4 1.404(7) . ?
C27 C28 1.405(8) . ?
C27 C32 1.371(8) . ?
C21 C26 1.373(9) . ?
C21 C22 1.376(8) . ?
C40 C45 1.396(8) . ?
C40 C41 1.396(7) . ?
C34 C39 1.411(8) . ?
C34 C35 1.372(9) . ?
C7 C12 1.441(8) . ?
C7 C8 1.387(7) . ?
C11 C4 1.457(7) . ?
C11 C12 1.406(7) . ?
C46 F2 1.465(8) . ?
C46 S1 1.839(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.398(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(7) . ?
C3 C2 1.383(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.414(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.387(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(9) . ?
C43 C42 1.381(10) . ?
C1 H1 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.392(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.383(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(9) . ?
C9 H9 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.394(9) . ?
C44 H44 0.9300 . ?
C42 H42 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.360(10) . ?
C38 H38 0.9300 . ?
C38 C37 1.354(13) . ?
C17 H17 0.9300 . ?
C17 C16 1.357(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(9) . ?
C37 H37 0.9300 . ?
C37 C36 1.406(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(11) . ?
C14 H14 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.358(11) . ?
C36 H36 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.372(10) . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.356(12) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
O3 S1 1.410(6) . ?
O3 S1A 1.509(6) . ?
O2 S1 1.434(6) . ?
O2 S1A 1.435(5) . ?
F2 S1A 1.560(7) . ?
S1 O1 1.541(9) . ?
O1 C46A 1.634(19) . ?
S1A C46A 1.782(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ag1 P2 114.89(4) . 4_575 ?
N2 Ag1 P1 126.90(12) . . ?
N2 Ag1 P2 107.10(11) . 4_575 ?
N2 Ag1 N1 70.58(14) . . ?
N1 Ag1 P1 108.39(10) . . ?
N1 Ag1 P2 123.04(11) . 4_575 ?
C40 P1 Ag1 118.17(15) . . ?
C40 P1 C33 101.3(2) . . ?
C34 P1 Ag1 112.65(19) . . ?
C34 P1 C40 103.9(2) . . ?
C34 P1 C33 103.2(2) . . ?
C33 P1 Ag1 115.69(16) . . ?
C20 P2 Ag1 123.41(16) . 4_576 ?
C27 P2 Ag1 109.35(18) . 4_576 ?
C27 P2 C20 103.5(2) . . ?
C27 P2 C21 104.9(2) . . ?
C21 P2 Ag1 112.06(16) . 4_576 ?
C21 P2 C20 102.0(2) . . ?
C20 N6 C33 116.7(4) . . ?
C19 N6 C20 120.7(4) . . ?
C19 N6 C33 122.6(4) . . ?
C6 N2 Ag1 117.5(3) . . ?
C10 N2 Ag1 124.2(3) . . ?
C10 N2 C6 118.1(4) . . ?
C5 N1 Ag1 115.8(3) . . ?
C1 N1 Ag1 125.6(3) . . ?
C1 N1 C5 118.6(4) . . ?
C13 N3 C11 116.0(5) . . ?
C15 N5 C19 118.6(5) . . ?
C14 N4 C12 116.2(5) . . ?
P2 C20 H20A 108.8 . . ?
P2 C20 H20B 108.8 . . ?
N6 C20 P2 113.6(4) . . ?
N6 C20 H20A 108.8 . . ?
N6 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N6 C19 C18 122.6(5) . . ?
N5 C19 N6 115.5(4) . . ?
N5 C19 C18 121.9(5) . . ?
N2 C6 C5 117.6(4) . . ?
N2 C6 C7 122.1(4) . . ?
C7 C6 C5 120.3(4) . . ?
N1 C5 C6 118.5(4) . . ?
N1 C5 C4 122.4(4) . . ?
C4 C5 C6 119.1(4) . . ?
C28 C27 P2 121.6(4) . . ?
C32 C27 P2 119.8(4) . . ?
C32 C27 C28 118.5(5) . . ?
C26 C21 P2 121.0(4) . . ?
C26 C21 C22 117.4(5) . . ?
C22 C21 P2 121.2(5) . . ?
C45 C40 P1 117.6(4) . . ?
C41 C40 P1 123.7(4) . . ?
C41 C40 C45 118.6(5) . . ?
C39 C34 P1 120.9(5) . . ?
C35 C34 P1 120.1(4) . . ?
C35 C34 C39 119.1(5) . . ?
C6 C7 C12 119.8(4) . . ?
C8 C7 C6 118.3(5) . . ?
C8 C7 C12 121.8(5) . . ?
N3 C11 C4 118.7(5) . . ?
N3 C11 C12 122.0(5) . . ?
C12 C11 C4 119.3(5) . . ?
F3 C46 F2 121.3(5) . . ?
F3 C46 S1 103.8(4) . . ?
F1 C46 F3 100.8(5) . . ?
F1 C46 F2 124.7(6) . . ?
F1 C46 S1 106.5(4) . . ?
F2 C46 S1 97.0(4) . . ?
P1 C33 H33A 108.7 . . ?
P1 C33 H33B 108.7 . . ?
N6 C33 P1 114.2(4) . . ?
N6 C33 H33A 108.7 . . ?
N6 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N2 C10 H10 118.6 . . ?
N2 C10 C9 122.7(5) . . ?
C9 C10 H10 118.6 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(5) . . ?
C5 C4 C11 120.7(4) . . ?
C5 C4 C3 117.9(5) . . ?
C3 C4 C11 121.4(5) . . ?
C19 C18 H18 121.6 . . ?
C19 C18 C17 116.9(6) . . ?
C17 C18 H18 121.6 . . ?
N4 C12 C7 118.2(5) . . ?
N4 C12 C11 121.0(5) . . ?
C11 C12 C7 120.7(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.1(5) . . ?
C1 C2 H2 120.4 . . ?
N3 C13 H13 119.0 . . ?
N3 C13 C14 122.0(6) . . ?
C14 C13 H13 119.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(5) . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.1(6) . . ?
C44 C45 H45 119.4 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.9(7) . . ?
C38 C39 H39 120.1 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.3(7) . . ?
C36 C35 H35 119.3 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(6) . . ?
C29 C28 H28 119.5 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(6) . . ?
C42 C41 H41 119.9 . . ?
C27 C32 H32 119.6 . . ?
C27 C32 C31 120.7(6) . . ?
C31 C32 H32 119.6 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9 120.4 . . ?
C21 C26 H26 119.0 . . ?
C21 C26 C25 121.9(6) . . ?
C25 C26 H26 119.0 . . ?
C43 C44 C45 119.4(6) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C43 C42 C41 120.6(6) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
N5 C15 H15 118.3 . . ?
N5 C15 C16 123.5(6) . . ?
C16 C15 H15 118.3 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.7 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.1(6) . . ?
C36 C37 H37 119.4 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(6) . . ?
C30 C29 H29 120.3 . . ?
N4 C14 C13 122.8(5) . . ?
N4 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119.2(8) . . ?
C24 C25 H25 120.4 . . ?
C35 C36 C37 118.1(8) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(6) . . ?
C31 C30 H30 119.9 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.7(6) . . ?
C17 C16 H16 120.7 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24 120.1 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.2(7) . . ?
C30 C31 H31 119.9 . . ?
O3 S1 C46 103.4(3) . . ?
O3 S1 O2 113.9(4) . . ?
O3 S1 O1 119.1(5) . . ?
O2 S1 C46 98.9(4) . . ?
O2 S1 O1 120.6(4) . . ?
O1 S1 C46 93.5(4) . . ?
O3 S1A F2 122.1(4) . . ?
O3 S1A C46A 99.4(6) . . ?
O2 S1A O3 108.0(4) . . ?
O2 S1A F2 127.1(5) . . ?
O2 S1A C46A 100.9(6) . . ?
F2 S1A C46A 87.5(6) . . ?
F3 C46A F1 103.1(12) . . ?
F3 C46A O1 120.1(12) . . ?
F3 C46A S1A 110.0(11) . . ?
F1 C46A O1 123.6(12) . . ?
F1 C46A S1A 105.2(10) . . ?
O1 C46A S1A 92.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P1 C40 C45 -62.7(5) . . . . ?
Ag1 P1 C40 C41 112.3(4) . . . . ?
Ag1 P1 C34 C39 174.5(4) . . . . ?
Ag1 P1 C34 C35 -6.9(5) . . . . ?
Ag1 P1 C33 N6 -37.7(4) . . . . ?
Ag1 P2 C20 N6 37.7(4) 4_576 . . . ?
Ag1 P2 C27 C28 166.8(4) 4_576 . . . ?
Ag1 P2 C27 C32 -15.7(4) 4_576 . . . ?
Ag1 P2 C21 C26 91.2(5) 4_576 . . . ?
Ag1 P2 C21 C22 -81.3(5) 4_576 . . . ?
Ag1 N2 C6 C5 -1.6(6) . . . . ?
Ag1 N2 C6 C7 178.3(4) . . . . ?
Ag1 N2 C10 C9 -174.3(5) . . . . ?
Ag1 N1 C5 C6 -2.9(6) . . . . ?
Ag1 N1 C5 C4 178.2(4) . . . . ?
Ag1 N1 C1 C2 -176.8(4) . . . . ?
P1 C40 C45 C44 175.3(4) . . . . ?
P1 C40 C41 C42 -175.7(5) . . . . ?
P1 C34 C39 C38 178.3(5) . . . . ?
P1 C34 C35 C36 -178.7(5) . . . . ?
P2 C27 C28 C29 177.9(5) . . . . ?
P2 C27 C32 C31 -177.4(5) . . . . ?
P2 C21 C26 C25 -175.0(6) . . . . ?
P2 C21 C22 C23 174.2(6) . . . . ?
N6 C19 C18 C17 178.7(5) . . . . ?
N2 C6 C5 N1 3.1(7) . . . . ?
N2 C6 C5 C4 -178.0(5) . . . . ?
N2 C6 C7 C12 177.6(5) . . . . ?
N2 C6 C7 C8 -5.1(8) . . . . ?
N2 C10 C9 C8 -2.0(10) . . . . ?
N1 C5 C4 C11 178.3(5) . . . . ?
N1 C5 C4 C3 -1.2(8) . . . . ?
N3 C11 C4 C5 -179.8(5) . . . . ?
N3 C11 C4 C3 -0.3(8) . . . . ?
N3 C11 C12 N4 -2.0(9) . . . . ?
N3 C11 C12 C7 179.4(5) . . . . ?
N3 C13 C14 N4 0.7(11) . . . . ?
F3 C46 S1 O3 69.5(5) . . . . ?
F3 C46 S1 O2 -173.3(4) . . . . ?
F3 C46 S1 O1 -51.5(5) . . . . ?
N5 C19 C18 C17 -2.8(8) . . . . ?
N5 C15 C16 C17 -1.3(11) . . . . ?
F1 C46 S1 O3 175.4(5) . . . . ?
F1 C46 S1 O2 -67.4(5) . . . . ?
F1 C46 S1 O1 54.4(5) . . . . ?
C20 P2 C27 C28 -60.1(5) . . . . ?
C20 P2 C27 C32 117.5(4) . . . . ?
C20 P2 C21 C26 -42.7(6) . . . . ?
C20 P2 C21 C22 144.8(5) . . . . ?
C20 N6 C19 N5 -3.7(7) . . . . ?
C20 N6 C19 C18 174.9(5) . . . . ?
C20 N6 C33 P1 -80.9(5) . . . . ?
C19 N6 C20 P2 97.3(5) . . . . ?
C19 N6 C33 P1 98.8(5) . . . . ?
C19 N5 C15 C16 -1.0(10) . . . . ?
C19 C18 C17 C16 0.4(9) . . . . ?
C6 N2 C10 C9 -0.2(9) . . . . ?
C6 C5 C4 C11 -0.6(8) . . . . ?
C6 C5 C4 C3 179.9(5) . . . . ?
C6 C7 C12 N4 -177.2(5) . . . . ?
C6 C7 C12 C11 1.5(8) . . . . ?
C6 C7 C8 C9 2.8(9) . . . . ?
C5 N1 C1 C2 0.0(8) . . . . ?
C5 C6 C7 C12 -2.5(8) . . . . ?
C5 C6 C7 C8 174.9(5) . . . . ?
C27 P2 C20 N6 -86.7(4) . . . . ?
C27 P2 C21 C26 -150.3(5) . . . . ?
C27 P2 C21 C22 37.2(5) . . . . ?
C27 C28 C29 C30 -0.5(10) . . . . ?
C27 C32 C31 C30 -0.5(10) . . . . ?
C21 P2 C20 N6 164.6(4) . . . . ?
C21 P2 C27 C28 46.4(5) . . . . ?
C21 P2 C27 C32 -136.0(4) . . . . ?
C21 C26 C25 C24 0.9(13) . . . . ?
C21 C22 C23 C24 0.5(12) . . . . ?
C40 P1 C34 C39 -56.4(5) . . . . ?
C40 P1 C34 C35 122.2(5) . . . . ?
C40 P1 C33 N6 -166.8(3) . . . . ?
C40 C45 C44 C43 0.4(9) . . . . ?
C40 C41 C42 C43 1.1(9) . . . . ?
C34 P1 C40 C45 171.7(4) . . . . ?
C34 P1 C40 C41 -13.3(5) . . . . ?
C34 P1 C33 N6 85.8(4) . . . . ?
C34 C39 C38 C37 1.3(10) . . . . ?
C34 C35 C36 C37 -0.5(9) . . . . ?
C7 C6 C5 N1 -176.8(5) . . . . ?
C7 C6 C5 C4 2.1(7) . . . . ?
C7 C8 C9 C10 0.6(10) . . . . ?
C11 N3 C13 C14 -0.4(9) . . . . ?
C33 P1 C40 C45 64.9(5) . . . . ?
C33 P1 C40 C41 -120.2(5) . . . . ?
C33 P1 C34 C39 49.1(5) . . . . ?
C33 P1 C34 C35 -132.4(4) . . . . ?
C33 N6 C20 P2 -83.0(5) . . . . ?
C33 N6 C19 N5 176.6(5) . . . . ?
C33 N6 C19 C18 -4.8(8) . . . . ?
C10 N2 C6 C5 -176.2(5) . . . . ?
C10 N2 C6 C7 3.7(8) . . . . ?
C3 C2 C1 N1 -0.9(9) . . . . ?
C4 C11 C12 N4 178.7(5) . . . . ?
C4 C11 C12 C7 0.0(8) . . . . ?
C4 C3 C2 C1 0.8(9) . . . . ?
C18 C17 C16 C15 1.6(11) . . . . ?
C12 N4 C14 C13 -1.4(10) . . . . ?
C12 C7 C8 C9 -179.9(6) . . . . ?
C12 C11 C4 C5 -0.5(8) . . . . ?
C12 C11 C4 C3 179.0(5) . . . . ?
C8 C7 C12 N4 5.5(9) . . . . ?
C8 C7 C12 C11 -175.8(6) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C2 C3 C4 C11 -179.3(5) . . . . ?
C13 N3 C11 C4 -179.6(5) . . . . ?
C13 N3 C11 C12 1.1(9) . . . . ?
C1 N1 C5 C6 180.0(5) . . . . ?
C1 N1 C5 C4 1.1(7) . . . . ?
C45 C40 C41 C42 -0.8(8) . . . . ?
C39 C34 C35 C36 -0.1(8) . . . . ?
C39 C38 C37 C36 -1.9(11) . . . . ?
C35 C34 C39 C38 -0.3(8) . . . . ?
C28 C27 C32 C31 0.2(8) . . . . ?
C28 C29 C30 C31 0.1(11) . . . . ?
C41 C40 C45 C44 0.0(8) . . . . ?
C32 C27 C28 C29 0.3(8) . . . . ?
C26 C21 C22 C23 1.5(10) . . . . ?
C26 C25 C24 C23 1.1(14) . . . . ?
C44 C43 C42 C41 -0.6(10) . . . . ?
C42 C43 C44 C45 -0.1(9) . . . . ?
C15 N5 C19 N6 -178.3(5) . . . . ?
C15 N5 C19 C18 3.1(8) . . . . ?
C38 C37 C36 C35 1.5(10) . . . . ?
C22 C21 C26 C25 -2.2(11) . . . . ?
C22 C23 C24 C25 -1.9(13) . . . . ?
C29 C30 C31 C32 0.3(11) . . . . ?
C14 N4 C12 C7 -179.3(5) . . . . ?
C14 N4 C12 C11 2.1(9) . . . . ?
O3 S1A C46A F3 -69.6(11) . . . . ?
O3 S1A C46A F1 180.0(9) . . . . ?
O3 S1A C46A O1 54.0(8) . . . . ?
O2 S1A C46A F3 179.9(9) . . . . ?
O2 S1A C46A F1 69.4(10) . . . . ?
O2 S1A C46A O1 -56.6(8) . . . . ?
F2 C46 S1 O3 -55.3(5) . . . . ?
F2 C46 S1 O2 62.0(5) . . . . ?
F2 C46 S1 O1 -176.3(5) . . . . ?
F2 S1A C46A F3 52.5(10) . . . . ?
F2 S1A C46A F1 -57.9(10) . . . . ?
F2 S1A C46A O1 176.1(7) . . . . ?


_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 5.474
_oxdiff_exptl_absorpt_empirical_full_min 0.171
