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

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

data_rs-ar-9
_database_code_depnum_ccdc_archive 'CCDC 2025688'
loop_
_audit_author_name
_audit_author_address
'jerry jasinski'
;Keene State College
United States of America
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        RS-AR-9
_chemical_formula_moiety         'C68 H56 Br2 Cu2 N6 P2 S2'
_chemical_formula_sum            'C68 H56 Br2 Cu2 N6 P2 S2'
_chemical_formula_weight         1370.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   10.6202(6)
_cell_length_b                   11.2960(5)
_cell_length_c                   13.7122(7)
_cell_angle_alpha                72.604(4)
_cell_angle_beta                 70.354(5)
_cell_angle_gamma                75.461(4)
_cell_volume                     1457.49(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4667
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.1910
_cell_measurement_theta_min      3.7500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (reslease 22-05-2014 CrysAlis171.NET)
(Compiled May 22 2014, 16:03:01)
Empirical absorption correction using spherical
harmonics,
 Implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17767
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.832
_diffrn_reflns_theta_min         3.246
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   94.00   1.0000    2.1150
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   62.00   1.0000    2.1150
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   76.00   1.0000    2.1150
omega____ theta____ kappa____ phi______ frames
    -       25.9925 -118.0000  133.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00  -20.00   1.0000    2.1150
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00   73.00   1.0000    2.1150
omega____ theta____ kappa____ phi______ frames
    -       25.9925    0.0000 -180.0000 106

#__ type_ start__ end____ width___ exp.time_
  6 omega  -39.00   53.00   1.0000    2.1150
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -77.0000 -180.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Gemini Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7249
_reflns_number_total             9580
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.818
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+0.0488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_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
Br1 Br 0.43175(2) 0.53744(2) 0.37323(2) 0.02340(7) Uani 1 1 d . . . . .
Cu1 Cu 0.39736(3) 0.61765(2) 0.53114(2) 0.02313(7) Uani 1 1 d . . . . .
S1 S 0.45808(6) 0.81364(5) 0.49931(4) 0.02654(13) Uani 1 1 d . . . . .
P1 P 0.18922(5) 0.62063(5) 0.64718(4) 0.02025(12) Uani 1 1 d . . . . .
N1 N 0.54940(17) 0.81510(17) 0.29436(14) 0.0212(4) Uani 1 1 d . . . . .
H1 H 0.525148 0.740620 0.313504 0.025 Uiso 1 1 calc R . . . .
N2 N 0.60411(17) 0.86739(17) 0.18746(14) 0.0217(4) Uani 1 1 d . . . . .
N3 N 0.5757(2) 0.98492(18) 0.33817(16) 0.0299(4) Uani 1 1 d . . . . .
H3A H 0.613942 1.015692 0.270330 0.036 Uiso 1 1 calc R . . . .
H3B H 0.566008 1.026818 0.385710 0.036 Uiso 1 1 calc R . . . .
C1 C 0.5329(2) 0.87563(19) 0.36868(17) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.6094(2) 0.7975(2) 0.12682(17) 0.0218(4) Uani 1 1 d . . . . .
H2 H 0.582841 0.717566 0.161795 0.026 Uiso 1 1 calc R . . . .
C3 C 0.65152(19) 0.8266(2) 0.01079(17) 0.0205(4) Uani 1 1 d . . . . .
C4 C 0.6569(2) 0.7280(2) -0.03631(18) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.6560(3) 0.5998(2) 0.0206(2) 0.0338(5) Uani 1 1 d . . . . .
H5 H 0.655927 0.576067 0.093144 0.041 Uiso 1 1 calc R . . . .
C6 C 0.6553(3) 0.5105(3) -0.0280(2) 0.0450(7) Uani 1 1 d . . . . .
H6 H 0.656015 0.425514 0.011304 0.054 Uiso 1 1 calc R . . . .
C7 C 0.6535(3) 0.5418(3) -0.1355(2) 0.0453(7) Uani 1 1 d . . . . .
H7 H 0.648406 0.479114 -0.166684 0.054 Uiso 1 1 calc R . . . .
C8 C 0.6590(3) 0.6599(3) -0.1928(2) 0.0380(6) Uani 1 1 d . . . . .
H8 H 0.657798 0.680495 -0.264926 0.046 Uiso 1 1 calc R . . . .
C9 C 0.6667(2) 0.7565(2) -0.14745(19) 0.0272(5) Uani 1 1 d . . . . .
C10 C 0.6871(2) 0.8752(2) -0.21068(19) 0.0287(5) Uani 1 1 d . . . . .
H10 H 0.693712 0.893010 -0.284305 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6980(2) 0.9691(2) -0.16854(18) 0.0235(4) Uani 1 1 d . . . . .
C12 C 0.7313(2) 1.0869(2) -0.2365(2) 0.0315(5) Uani 1 1 d . . . . .
H12 H 0.747633 1.100352 -0.311131 0.038 Uiso 1 1 calc R . . . .
C13 C 0.7402(2) 1.1798(2) -0.1971(2) 0.0335(5) Uani 1 1 d . . . . .
H13 H 0.765036 1.256779 -0.243502 0.040 Uiso 1 1 calc R . . . .
C14 C 0.7121(2) 1.1606(2) -0.0861(2) 0.0321(5) Uani 1 1 d . . . . .
H14 H 0.715864 1.226696 -0.058076 0.038 Uiso 1 1 calc R . . . .
C15 C 0.6797(2) 1.0499(2) -0.01757(19) 0.0263(5) Uani 1 1 d . . . . .
H15 H 0.659819 1.041117 0.056914 0.032 Uiso 1 1 calc R . . . .
C16 C 0.67508(19) 0.9471(2) -0.05571(17) 0.0212(4) Uani 1 1 d . . . . .
C17 C 0.0538(2) 0.6911(2) 0.58363(18) 0.0244(4) Uani 1 1 d . . . . .
C18 C -0.0527(2) 0.6314(3) 0.5966(2) 0.0346(6) Uani 1 1 d . . . . .
H18 H -0.057904 0.549272 0.641385 0.042 Uiso 1 1 calc R . . . .
C19 C -0.1510(3) 0.6915(3) 0.5443(2) 0.0439(7) Uani 1 1 d . . . . .
H19 H -0.223002 0.650019 0.553075 0.053 Uiso 1 1 calc R . . . .
C20 C -0.1454(3) 0.8100(3) 0.4802(2) 0.0447(7) Uani 1 1 d . . . . .
H20 H -0.214853 0.851293 0.446509 0.054 Uiso 1 1 calc R . . . .
C21 C -0.0388(3) 0.8702(3) 0.4641(2) 0.0441(7) Uani 1 1 d . . . . .
H21 H -0.033849 0.951851 0.418312 0.053 Uiso 1 1 calc R . . . .
C22 C 0.0603(3) 0.8102(2) 0.5153(2) 0.0344(5) Uani 1 1 d . . . . .
H22 H 0.133958 0.850904 0.503782 0.041 Uiso 1 1 calc R . . . .
C23 C 0.1319(2) 0.4781(2) 0.73915(17) 0.0213(4) Uani 1 1 d . . . . .
C24 C 0.0581(3) 0.4714(2) 0.8449(2) 0.0363(6) Uani 1 1 d . . . . .
H24 H 0.038406 0.542985 0.873617 0.044 Uiso 1 1 calc R . . . .
C25 C 0.0129(3) 0.3610(3) 0.9090(2) 0.0414(7) Uani 1 1 d . . . . .
H25 H -0.036225 0.357044 0.981701 0.050 Uiso 1 1 calc R . . . .
C26 C 0.0386(2) 0.2570(2) 0.8684(2) 0.0336(5) Uani 1 1 d . . . . .
H26 H 0.006611 0.181821 0.912482 0.040 Uiso 1 1 calc R . . . .
C27 C 0.1111(3) 0.2627(2) 0.7634(2) 0.0355(6) Uani 1 1 d . . . . .
H27 H 0.127820 0.191642 0.734622 0.043 Uiso 1 1 calc R . . . .
C28 C 0.1597(2) 0.3719(2) 0.6995(2) 0.0302(5) Uani 1 1 d . . . . .
H28 H 0.212510 0.373973 0.627845 0.036 Uiso 1 1 calc R . . . .
C29 C 0.1676(2) 0.72358(19) 0.73439(17) 0.0197(4) Uani 1 1 d . . . . .
C30 C 0.2774(2) 0.7163(2) 0.77145(18) 0.0209(4) Uani 1 1 d . . . . .
H30 H 0.357923 0.657893 0.752713 0.025 Uiso 1 1 calc R . . . .
C31 C 0.2694(2) 0.7942(2) 0.83556(18) 0.0223(4) Uani 1 1 d . . . . .
H31 H 0.343697 0.787673 0.861723 0.027 Uiso 1 1 calc R . . . .
C32 C 0.1535(2) 0.8812(2) 0.86147(18) 0.0241(4) Uani 1 1 d . . . . .
H32 H 0.148982 0.935574 0.904094 0.029 Uiso 1 1 calc R . . . .
C33 C 0.0444(2) 0.8889(2) 0.8254(2) 0.0280(5) Uani 1 1 d . . . . .
H33 H -0.035280 0.948485 0.843449 0.034 Uiso 1 1 calc R . . . .
C34 C 0.0505(2) 0.8099(2) 0.76262(19) 0.0254(5) Uani 1 1 d . . . . .
H34 H -0.025412 0.814894 0.738896 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4735(4) . ?
Br1 Cu1 2.5909(4) 2_666 ?
Cu1 S1 2.3360(6) . ?
Cu1 P1 2.2469(6) . ?
S1 C1 1.704(2) . ?
P1 C17 1.821(2) . ?
P1 C23 1.821(2) . ?
P1 C29 1.830(2) . ?
N1 H1 0.8800 . ?
N1 N2 1.385(2) . ?
N1 C1 1.332(3) . ?
N2 C2 1.287(3) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C1 1.323(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.457(3) . ?
C3 C4 1.426(3) . ?
C3 C16 1.422(3) . ?
C4 C5 1.426(3) . ?
C4 C9 1.433(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.414(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.335(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.438(3) . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C11 C12 1.427(3) . ?
C11 C16 1.436(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.350(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.426(3) . ?
C17 C18 1.394(3) . ?
C17 C22 1.393(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 C28 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(3) . ?
C29 C34 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?

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
Cu1 Br1 Cu1 76.063(12) . 2_666 ?
Br1 Cu1 Br1 103.939(12) . 2_666 ?
S1 Cu1 Br1 116.817(19) . . ?
S1 Cu1 Br1 103.773(19) . 2_666 ?
P1 Cu1 Br1 108.23(2) . 2_666 ?
P1 Cu1 Br1 115.876(19) . . ?
P1 Cu1 S1 107.18(2) . . ?
C1 S1 Cu1 113.98(7) . . ?
C17 P1 Cu1 113.23(7) . . ?
C17 P1 C23 103.22(10) . . ?
C17 P1 C29 103.55(10) . . ?
C23 P1 Cu1 122.03(7) . . ?
C23 P1 C29 103.69(10) . . ?
C29 P1 Cu1 109.27(7) . . ?
N2 N1 H1 119.5 . . ?
C1 N1 H1 119.5 . . ?
C1 N1 N2 121.10(17) . . ?
C2 N2 N1 112.68(18) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 S1 120.62(16) . . ?
N3 C1 S1 121.18(16) . . ?
N3 C1 N1 118.20(19) . . ?
N2 C2 H2 116.2 . . ?
N2 C2 C3 127.5(2) . . ?
C3 C2 H2 116.2 . . ?
C4 C3 C2 115.8(2) . . ?
C16 C3 C2 124.62(19) . . ?
C16 C3 C4 119.3(2) . . ?
C3 C4 C9 119.3(2) . . ?
C5 C4 C3 123.7(2) . . ?
C5 C4 C9 116.9(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 119.4(2) . . ?
C10 C9 C4 119.9(2) . . ?
C10 C9 C8 120.7(2) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 C16 119.6(2) . . ?
C12 C11 C16 119.8(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.9(2) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C3 C16 C11 119.58(19) . . ?
C3 C16 C15 123.9(2) . . ?
C15 C16 C11 116.5(2) . . ?
C18 C17 P1 123.9(2) . . ?
C22 C17 P1 117.61(17) . . ?
C22 C17 C18 118.5(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.1(2) . . ?
C21 C22 H22 119.4 . . ?
C24 C23 P1 123.68(17) . . ?
C24 C23 C28 118.5(2) . . ?
C28 C23 P1 117.74(17) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(2) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 P1 117.14(15) . . ?
C34 C29 P1 123.81(16) . . ?
C34 C29 C30 119.02(19) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.22(19) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.3(2) . . ?
C33 C34 H34 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Br1 0.88 2.53 3.4057(18) 174.4 . yes
C15 H15 N2 0.95 2.28 2.940(3) 126.4 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 1.7(2) . . . . ?
Cu1 S1 C1 N3 -178.51(15) . . . . ?
Cu1 P1 C17 C18 125.29(18) . . . . ?
Cu1 P1 C17 C22 -52.51(19) . . . . ?
Cu1 P1 C23 C24 138.17(19) . . . . ?
Cu1 P1 C23 C28 -44.3(2) . . . . ?
Cu1 P1 C29 C30 -41.40(18) . . . . ?
Cu1 P1 C29 C34 136.65(17) . . . . ?
P1 C17 C18 C19 -179.35(19) . . . . ?
P1 C17 C22 C21 -179.9(2) . . . . ?
P1 C23 C24 C25 177.2(2) . . . . ?
P1 C23 C28 C27 -175.67(19) . . . . ?
P1 C29 C30 C31 178.24(17) . . . . ?
P1 C29 C34 C33 -177.01(19) . . . . ?
N1 N2 C2 C3 175.23(19) . . . . ?
N2 N1 C1 S1 176.87(15) . . . . ?
N2 N1 C1 N3 -3.0(3) . . . . ?
N2 C2 C3 C4 175.7(2) . . . . ?
N2 C2 C3 C16 -9.9(3) . . . . ?
C1 N1 N2 C2 -178.34(19) . . . . ?
C2 C3 C4 C5 -15.5(3) . . . . ?
C2 C3 C4 C9 165.83(18) . . . . ?
C2 C3 C16 C11 -171.46(19) . . . . ?
C2 C3 C16 C15 9.5(3) . . . . ?
C3 C4 C5 C6 177.0(2) . . . . ?
C3 C4 C9 C8 -174.05(19) . . . . ?
C3 C4 C9 C10 7.7(3) . . . . ?
C4 C3 C16 C11 2.7(3) . . . . ?
C4 C3 C16 C15 -176.29(19) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C4 C9 C10 C11 -0.2(3) . . . . ?
C5 C4 C9 C8 7.2(3) . . . . ?
C5 C4 C9 C10 -171.0(2) . . . . ?
C5 C6 C7 C8 3.2(5) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C4 -5.2(4) . . . . ?
C7 C8 C9 C10 173.0(2) . . . . ?
C8 C9 C10 C11 -178.4(2) . . . . ?
C9 C4 C5 C6 -4.3(3) . . . . ?
C9 C10 C11 C12 174.2(2) . . . . ?
C9 C10 C11 C16 -6.0(3) . . . . ?
C10 C11 C12 C13 178.9(2) . . . . ?
C10 C11 C16 C3 4.7(3) . . . . ?
C10 C11 C16 C15 -176.23(18) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
C12 C11 C16 C3 -175.51(19) . . . . ?
C12 C11 C16 C15 3.6(3) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C15 C16 C3 175.3(2) . . . . ?
C14 C15 C16 C11 -3.7(3) . . . . ?
C16 C3 C4 C5 169.8(2) . . . . ?
C16 C3 C4 C9 -8.9(3) . . . . ?
C16 C11 C12 C13 -0.9(3) . . . . ?
C17 P1 C23 C24 -93.2(2) . . . . ?
C17 P1 C23 C28 84.33(19) . . . . ?
C17 P1 C29 C30 -162.33(17) . . . . ?
C17 P1 C29 C34 15.7(2) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C17 C22 C21 2.2(4) . . . . ?
C18 C19 C20 C21 1.9(4) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C20 C21 C22 C17 -0.7(4) . . . . ?
C22 C17 C18 C19 -1.6(3) . . . . ?
C23 P1 C17 C18 -8.6(2) . . . . ?
C23 P1 C17 C22 173.57(18) . . . . ?
C23 P1 C29 C30 90.16(18) . . . . ?
C23 P1 C29 C34 -91.8(2) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C24 C23 C28 C27 2.0(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C26 C27 C28 C23 -2.4(4) . . . . ?
C28 C23 C24 C25 -0.3(4) . . . . ?
C29 P1 C17 C18 -116.5(2) . . . . ?
C29 P1 C17 C22 65.71(19) . . . . ?
C29 P1 C23 C24 14.6(2) . . . . ?
C29 P1 C23 C28 -167.92(18) . . . . ?
C29 C30 C31 C32 -1.3(3) . . . . ?
C30 C29 C34 C33 1.0(3) . . . . ?
C30 C31 C32 C33 1.3(3) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C29 -0.9(4) . . . . ?
C34 C29 C30 C31 0.1(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Polymer Loop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_far-1
_database_code_depnum_ccdc_archive 'CCDC 2025691'
loop_
_audit_author_name
_audit_author_address
'jerry jasinski'
;Keene State College
United States of America
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H60 Ag2 Cl2 N6 P2 S2'
_chemical_formula_sum            'C70 H60 Ag2 Cl2 N6 P2 S2'
_chemical_formula_weight         1397.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4921(7)
_cell_length_b                   12.0020(6)
_cell_length_c                   13.8200(10)
_cell_angle_alpha                82.287(5)
_cell_angle_beta                 79.882(6)
_cell_angle_gamma                75.133(5)
_cell_volume                     1648.60(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5886
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.6210
_cell_measurement_theta_min      4.3960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11739
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.250
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   18.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega   60.00  102.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       35.3572   77.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega   60.00  101.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       35.3572   77.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega   49.00   75.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       35.3572   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00   48.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       35.3572   77.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   36.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       35.3572   77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   14.00   47.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       35.3572   77.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  8 omega  -12.00   34.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  9 omega   63.00   90.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       35.3572  178.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega  111.00  154.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
 11 omega  140.00  176.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
 12 omega  110.00  167.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
 13 omega  106.00  172.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
 14 omega   91.00  166.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
 15 omega   92.00  132.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
 16 omega   58.00   99.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 17 omega   83.00  109.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   65.00  116.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 19 omega   49.00   75.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   47.00   90.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00   75.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   72.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
 23 omega   44.00  115.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
 24 omega   43.00   89.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       35.3572 -127.0000  103.0000 46

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00   83.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
 26 omega   39.00   79.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00  110.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
 28 omega   51.00  134.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
 29 omega   40.00  115.00   1.0000    6.7200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
 30 omega  -65.00  -40.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega -104.00  -36.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000   60.0000 68

#__ type_ start__ end____ width___ exp.time_
 32 omega -101.00  -24.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 33 omega  -98.00  -72.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   57.00   82.00   1.0000    1.6800
omega____ theta____ kappa____ phi______ frames
    -       35.3572  178.0000 -150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5656
_reflns_number_total             6262
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C2(H2A), C3(H3A), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10),
 C11(H11), C12(H12), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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 0.99280(2) 0.14598(2) 0.44831(2) 0.03720(9) Uani 1 1 d . . . . .
Cl1 Cl 1.18672(7) 0.15723(6) 0.31368(5) 0.04034(16) Uani 1 1 d . . . . .
S1 S 1.09764(6) 0.03402(6) 0.60099(5) 0.03376(14) Uani 1 1 d . . . . .
P1 P 0.79307(6) 0.30226(5) 0.46880(5) 0.03197(15) Uani 1 1 d . . . . .
N1 N 0.8044(3) 0.1216(2) 0.81733(17) 0.0376(5) Uani 1 1 d . . . . .
N2 N 0.8907(3) 0.0619(2) 0.74216(18) 0.0374(5) Uani 1 1 d . . . . .
H2 H 0.881105 -0.004849 0.728572 0.045 Uiso 1 1 calc R . . . .
N3 N 0.9972(2) 0.2096(2) 0.71409(18) 0.0371(5) Uani 1 1 d . . . . .
H3 H 0.942417 0.239357 0.765050 0.045 Uiso 1 1 calc R . . . .
C1 C 0.6469(4) 0.1514(3) 1.0225(2) 0.0476(7) Uani 1 1 d . . . . .
C2 C 0.7819(4) 0.1342(4) 1.0358(3) 0.0606(10) Uani 1 1 d . . . . .
H2A H 0.850905 0.112714 0.982425 0.073 Uiso 1 1 calc R . . . .
C3 C 0.8142(6) 0.1483(5) 1.1248(4) 0.0784(13) Uani 1 1 d . . . . .
H3A H 0.905257 0.135162 1.132474 0.094 Uiso 1 1 calc R . . . .
C4 C 0.7139(7) 0.1821(5) 1.2047(3) 0.0849(16) Uani 1 1 d . . . . .
H4 H 0.737851 0.190540 1.265972 0.102 Uiso 1 1 calc R . . . .
C5 C 0.5848(6) 0.2023(4) 1.1947(3) 0.0791(15) Uani 1 1 d . . . . .
H5 H 0.518626 0.227145 1.248881 0.095 Uiso 1 1 calc R . . . .
C6 C 0.5443(5) 0.1873(3) 1.1044(3) 0.0574(10) Uani 1 1 d . . . . .
C7 C 0.4116(4) 0.2019(3) 1.0962(3) 0.0581(10) Uani 1 1 d . . . . .
H7 H 0.345644 0.230057 1.149429 0.070 Uiso 1 1 calc R . . . .
C8 C 0.3715(4) 0.1770(3) 1.0134(3) 0.0500(8) Uani 1 1 d . . . . .
C9 C 0.2349(4) 0.1856(3) 1.0080(3) 0.0646(11) Uani 1 1 d . . . . .
H9 H 0.169004 0.212196 1.061797 0.077 Uiso 1 1 calc R . . . .
C10 C 0.1968(4) 0.1569(4) 0.9282(4) 0.0703(12) Uani 1 1 d . . . . .
H10 H 0.105258 0.162827 0.926042 0.084 Uiso 1 1 calc R . . . .
C11 C 0.2942(4) 0.1182(4) 0.8481(3) 0.0627(10) Uani 1 1 d . . . . .
H11 H 0.267215 0.097562 0.792209 0.075 Uiso 1 1 calc R . . . .
C12 C 0.4249(4) 0.1096(3) 0.8485(2) 0.0486(7) Uani 1 1 d . . . . .
H12 H 0.487623 0.084591 0.792618 0.058 Uiso 1 1 calc R . . . .
C13 C 0.4703(3) 0.1374(2) 0.9314(2) 0.0425(6) Uani 1 1 d . . . . .
C14 C 0.6063(3) 0.1272(2) 0.9364(2) 0.0402(6) Uani 1 1 d . . . . .
C15 C 0.7047(3) 0.0796(3) 0.8529(2) 0.0387(6) Uani 1 1 d . . . . .
H15 H 0.693004 0.015428 0.824811 0.046 Uiso 1 1 calc R . . . .
C16 C 0.9884(3) 0.1085(2) 0.6912(2) 0.0323(5) Uani 1 1 d . . . . .
C17 C 1.0917(3) 0.2751(3) 0.6606(3) 0.0430(6) Uani 1 1 d . . . . .
H17A H 1.078265 0.291621 0.591267 0.064 Uiso 1 1 calc GR . . . .
H17B H 1.182913 0.229620 0.664776 0.064 Uiso 1 1 calc GR . . . .
H17C H 1.077216 0.348080 0.690022 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.6477(3) 0.2401(2) 0.4937(2) 0.0319(5) Uani 1 1 d . . . . .
C19 C 0.5310(3) 0.2865(3) 0.4534(2) 0.0401(6) Uani 1 1 d . . . . .
H19 H 0.522931 0.355074 0.409348 0.048 Uiso 1 1 calc R . . . .
C20 C 0.4259(3) 0.2322(3) 0.4777(3) 0.0498(8) Uani 1 1 d . . . . .
H20 H 0.346452 0.263414 0.449532 0.060 Uiso 1 1 calc R . . . .
C21 C 0.4362(3) 0.1336(3) 0.5424(3) 0.0485(8) Uani 1 1 d . . . . .
H21 H 0.363111 0.098099 0.559653 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5524(3) 0.0858(3) 0.5825(2) 0.0427(7) Uani 1 1 d . . . . .
H22 H 0.559732 0.017718 0.627093 0.051 Uiso 1 1 calc R . . . .
C23 C 0.6579(3) 0.1387(2) 0.5568(2) 0.0365(6) Uani 1 1 d . . . . .
H23 H 0.738727 0.105126 0.582650 0.044 Uiso 1 1 calc R . . . .
C24 C 0.7728(3) 0.4072(3) 0.3615(2) 0.0409(6) Uani 1 1 d . . . . .
C25 C 0.6754(4) 0.5114(3) 0.3631(3) 0.0513(8) Uani 1 1 d . . . . .
H25 H 0.616537 0.530041 0.422319 0.062 Uiso 1 1 calc R . . . .
C26 C 0.6645(4) 0.5870(3) 0.2795(4) 0.0637(11) Uani 1 1 d . . . . .
H26 H 0.598138 0.657744 0.281325 0.076 Uiso 1 1 calc R . . . .
C27 C 0.7481(5) 0.5613(4) 0.1940(4) 0.0739(13) Uani 1 1 d . . . . .
H27 H 0.738099 0.613322 0.136111 0.089 Uiso 1 1 calc R . . . .
C28 C 0.8467(5) 0.4606(4) 0.1908(3) 0.0734(12) Uani 1 1 d . . . . .
H28 H 0.905541 0.444145 0.131149 0.088 Uiso 1 1 calc R . . . .
C29 C 0.8607(4) 0.3827(3) 0.2748(3) 0.0524(8) Uani 1 1 d . . . . .
H29 H 0.929495 0.313503 0.272979 0.063 Uiso 1 1 calc R . . . .
C30 C 0.7673(3) 0.3935(2) 0.5700(2) 0.0399(6) Uani 1 1 d . . . . .
C31 C 0.8346(4) 0.4824(3) 0.5578(3) 0.0533(8) Uani 1 1 d . . . . .
H31 H 0.885346 0.498806 0.495881 0.064 Uiso 1 1 calc R . . . .
C32 C 0.8272(4) 0.5464(3) 0.6356(4) 0.0680(12) Uani 1 1 d . . . . .
H32 H 0.873221 0.606520 0.627035 0.082 Uiso 1 1 calc R . . . .
C33 C 0.7537(5) 0.5234(4) 0.7249(5) 0.0835(16) Uani 1 1 d . . . . .
H33 H 0.747731 0.568902 0.777492 0.100 Uiso 1 1 calc R . . . .
C34 C 0.6883(5) 0.4349(5) 0.7395(4) 0.0814(14) Uani 1 1 d . . . . .
H34 H 0.640045 0.417734 0.802221 0.098 Uiso 1 1 calc R . . . .
C35 C 0.6940(4) 0.3711(4) 0.6608(3) 0.0574(9) Uani 1 1 d . . . . .
H35 H 0.647009 0.311691 0.669737 0.069 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Cl1 2.5225(7) . ?
Ag1 S1 2.7760(7) 2_756 ?
Ag1 S1 2.6007(7) . ?
Ag1 P1 2.4304(7) . ?
S1 C16 1.714(3) . ?
P1 C18 1.825(3) . ?
P1 C24 1.818(3) . ?
P1 C30 1.832(3) . ?
N1 N2 1.396(3) . ?
N1 C15 1.271(4) . ?
N2 H2 0.8800 . ?
N2 C16 1.340(4) . ?
N3 H3 0.8800 . ?
N3 C16 1.323(4) . ?
N3 C17 1.460(4) . ?
C1 C2 1.420(6) . ?
C1 C6 1.446(5) . ?
C1 C14 1.420(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.373(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.408(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.341(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.434(6) . ?
C6 C7 1.381(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(6) . ?
C8 C9 1.425(6) . ?
C8 C13 1.437(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.350(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.349(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.423(5) . ?
C13 C14 1.414(5) . ?
C14 C15 1.476(4) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.388(4) . ?
C18 C23 1.391(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(5) . ?
C24 C29 1.393(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.363(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(4) . ?
C30 C35 1.384(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(5) . ?
C35 H35 0.9500 . ?

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
Cl1 Ag1 S1 102.55(2) . 2_756 ?
Cl1 Ag1 S1 105.60(2) . . ?
S1 Ag1 S1 96.628(19) . 2_756 ?
P1 Ag1 Cl1 122.65(2) . . ?
P1 Ag1 S1 120.61(2) . . ?
P1 Ag1 S1 103.73(2) . 2_756 ?
Ag1 S1 Ag1 83.372(19) . 2_756 ?
C16 S1 Ag1 112.09(9) . 2_756 ?
C16 S1 Ag1 98.52(9) . . ?
C18 P1 Ag1 108.64(9) . . ?
C18 P1 C30 103.51(13) . . ?
C24 P1 Ag1 114.33(11) . . ?
C24 P1 C18 107.28(13) . . ?
C24 P1 C30 102.99(15) . . ?
C30 P1 Ag1 119.05(9) . . ?
C15 N1 N2 114.2(2) . . ?
N1 N2 H2 120.8 . . ?
C16 N2 N1 118.4(2) . . ?
C16 N2 H2 120.8 . . ?
C16 N3 H3 117.7 . . ?
C16 N3 C17 124.5(2) . . ?
C17 N3 H3 117.7 . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 C14 124.1(3) . . ?
C14 C1 C6 117.7(3) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.2(4) . . ?
C7 C6 C1 120.3(3) . . ?
C7 C6 C5 121.5(4) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.3(3) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C9 121.9(3) . . ?
C7 C8 C13 119.3(3) . . ?
C9 C8 C13 118.8(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 117.4(3) . . ?
C14 C13 C8 119.4(3) . . ?
C14 C13 C12 123.2(3) . . ?
C1 C14 C15 121.5(3) . . ?
C13 C14 C1 121.0(3) . . ?
C13 C14 C15 117.3(3) . . ?
N1 C15 C14 122.0(3) . . ?
N1 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N2 C16 S1 118.8(2) . . ?
N3 C16 S1 123.0(2) . . ?
N3 C16 N2 118.2(3) . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 124.5(2) . . ?
C19 C18 C23 119.1(3) . . ?
C23 C18 P1 116.4(2) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.3(3) . . ?
C22 C23 H23 119.4 . . ?
C25 C24 P1 123.0(3) . . ?
C29 C24 P1 117.9(2) . . ?
C29 C24 C25 119.1(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 119.3(4) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 P1 118.4(3) . . ?
C35 C30 P1 122.4(2) . . ?
C35 C30 C31 118.9(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(5) . . ?
C35 C34 H34 120.4 . . ?
C30 C35 C34 120.7(4) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 Cl1 0.88 2.30 3.167(2) 168.1 2_756 yes
C2 H2A N1 0.95 2.40 3.008(4) 121.7 . yes

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 S1 C16 N2 13.8(3) 2_756 . . . ?
Ag1 S1 C16 N2 100.1(2) . . . . ?
Ag1 S1 C16 N3 -167.3(2) 2_756 . . . ?
Ag1 S1 C16 N3 -81.0(2) . . . . ?
Ag1 P1 C18 C19 -138.7(2) . . . . ?
Ag1 P1 C18 C23 40.6(2) . . . . ?
Ag1 P1 C24 C25 -170.7(2) . . . . ?
Ag1 P1 C24 C29 7.9(3) . . . . ?
Ag1 P1 C30 C31 80.1(3) . . . . ?
Ag1 P1 C30 C35 -93.9(3) . . . . ?
P1 C18 C19 C20 -179.7(2) . . . . ?
P1 C18 C23 C22 178.4(2) . . . . ?
P1 C24 C25 C26 -179.6(3) . . . . ?
P1 C24 C29 C28 179.1(3) . . . . ?
P1 C30 C31 C32 -174.2(3) . . . . ?
P1 C30 C35 C34 173.1(3) . . . . ?
N1 N2 C16 S1 178.3(2) . . . . ?
N1 N2 C16 N3 -0.7(4) . . . . ?
N2 N1 C15 C14 176.7(3) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C1 C6 C7 C8 3.8(5) . . . . ?
C1 C14 C15 N1 -47.4(4) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C2 C1 C6 C7 -178.1(3) . . . . ?
C2 C1 C14 C13 174.8(3) . . . . ?
C2 C1 C14 C15 1.0(5) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C4 C5 C6 C7 176.3(4) . . . . ?
C5 C6 C7 C8 -173.5(4) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C6 C1 C14 C13 -0.4(4) . . . . ?
C6 C1 C14 C15 -174.2(3) . . . . ?
C6 C7 C8 C9 176.1(3) . . . . ?
C6 C7 C8 C13 -1.7(5) . . . . ?
C7 C8 C9 C10 -177.5(3) . . . . ?
C7 C8 C13 C12 178.3(3) . . . . ?
C7 C8 C13 C14 -1.4(4) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C8 C13 C14 C1 2.4(4) . . . . ?
C8 C13 C14 C15 176.4(3) . . . . ?
C9 C8 C13 C12 0.4(4) . . . . ?
C9 C8 C13 C14 -179.3(3) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C10 C11 C12 C13 1.2(6) . . . . ?
C11 C12 C13 C8 -1.2(5) . . . . ?
C11 C12 C13 C14 178.5(3) . . . . ?
C12 C13 C14 C1 -177.3(3) . . . . ?
C12 C13 C14 C15 -3.3(4) . . . . ?
C13 C8 C9 C10 0.4(5) . . . . ?
C13 C14 C15 N1 138.6(3) . . . . ?
C14 C1 C2 C3 -173.4(4) . . . . ?
C14 C1 C6 C5 174.7(3) . . . . ?
C14 C1 C6 C7 -2.7(5) . . . . ?
C15 N1 N2 C16 171.1(3) . . . . ?
C17 N3 C16 S1 5.9(4) . . . . ?
C17 N3 C16 N2 -175.2(3) . . . . ?
C18 P1 C24 C25 68.8(3) . . . . ?
C18 P1 C24 C29 -112.6(3) . . . . ?
C18 P1 C30 C31 -159.3(2) . . . . ?
C18 P1 C30 C35 26.7(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C18 C23 C22 -2.2(4) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C18 1.7(4) . . . . ?
C23 C18 C19 C20 1.0(4) . . . . ?
C24 P1 C18 C19 -14.6(3) . . . . ?
C24 P1 C18 C23 164.7(2) . . . . ?
C24 P1 C30 C31 -47.6(3) . . . . ?
C24 P1 C30 C35 138.4(3) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C25 C24 C29 C28 -2.2(5) . . . . ?
C25 C26 C27 C28 -1.6(7) . . . . ?
C26 C27 C28 C29 1.2(7) . . . . ?
C27 C28 C29 C24 0.8(6) . . . . ?
C29 C24 C25 C26 1.8(5) . . . . ?
C30 P1 C18 C19 93.9(3) . . . . ?
C30 P1 C18 C23 -86.8(2) . . . . ?
C30 P1 C24 C25 -40.0(3) . . . . ?
C30 P1 C24 C29 138.6(3) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C30 C35 C34 -0.8(6) . . . . ?
C31 C32 C33 C34 1.3(7) . . . . ?
C32 C33 C34 C35 -2.1(8) . . . . ?
C33 C34 C35 C30 1.9(7) . . . . ?
C35 C30 C31 C32 0.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.309 0.500 0.000 185.1 7.8 ?

_olex2_exptl_crystal_mounting_method 'Polymer Loop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rs-ar-12
_database_code_depnum_ccdc_archive 'CCDC 2025689'
loop_
_audit_author_name
_audit_author_address
'jerry jasinski'
;Keene State College
United States of America
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        RS-AR-12
_chemical_formula_moiety         'C68 H56 Ag2 Br2 N6 P2 S2'
_chemical_formula_sum            'C68 H56 Ag2 Br2 N6 P2 S2'
_chemical_formula_weight         1458.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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'

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

_cell_length_a                   10.7478(4)
_cell_length_b                   11.3867(4)
_cell_length_c                   13.6861(7)
_cell_angle_alpha                72.548(4)
_cell_angle_beta                 72.022(4)
_cell_angle_gamma                75.693(3)
_cell_volume                     1497.60(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5594
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3710
_cell_measurement_theta_min      3.4320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19662
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.751
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00    6.00   1.0000    2.9950
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -57.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega   39.00   65.00   1.0000    2.9950
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -26.00    0.00   1.0000    2.9950
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -41.00   53.00   1.0000    2.9950
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   -8.00   42.00   1.0000    2.9950
omega____ theta____ kappa____ phi______ frames
    -      -23.8050   66.0000  157.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   -1.00   89.00   1.0000    2.9950
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega   68.00   93.00   1.0000    2.9950
omega____ theta____ kappa____ phi______ frames
    -       25.9925  178.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   -1.00   92.00   1.0000    2.9950
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega  -76.00  -51.00   1.0000    2.9950
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  -86.00  -61.00   1.0000    2.9950
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -57.0000  120.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Gemini Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7428
_reflns_number_total             9882
_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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         0.774
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         9882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.025
_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)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_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 0.38616(2) 0.61312(2) 0.52741(2) 0.02887(6) Uani 1 1 d . . . . .
Br1 Br 0.44089(2) 0.53992(2) 0.34978(2) 0.02846(6) Uani 1 1 d . . . . .
S1 S 0.45306(7) 0.82715(6) 0.49506(4) 0.03396(15) Uani 1 1 d . . . . .
P1 P 0.16662(6) 0.62145(6) 0.65179(4) 0.02361(12) Uani 1 1 d . . . . .
N1 N 0.54944(19) 0.82161(17) 0.29399(13) 0.0235(4) Uani 1 1 d . . . . .
H1 H 0.527298 0.746994 0.313550 0.028 Uiso 1 1 calc R . . . .
N2 N 0.60378(19) 0.87178(17) 0.18794(14) 0.0235(4) Uani 1 1 d . . . . .
N3 N 0.5727(2) 0.99233(18) 0.33614(15) 0.0333(5) Uani 1 1 d . . . . .
H3A H 0.612503 1.020863 0.269281 0.040 Uiso 1 1 calc R . . . .
H3B H 0.561244 1.035690 0.382658 0.040 Uiso 1 1 calc R . . . .
C1 C 0.5302(2) 0.8842(2) 0.36672(16) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.6080(2) 0.8028(2) 0.12795(16) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.580641 0.724216 0.162821 0.029 Uiso 1 1 calc R . . . .
C3 C 0.6497(2) 0.8303(2) 0.01232(16) 0.0240(4) Uani 1 1 d . . . . .
C4 C 0.6549(2) 0.7319(2) -0.03331(17) 0.0265(5) Uani 1 1 d . . . . .
C5 C 0.6519(3) 0.6053(2) 0.0246(2) 0.0389(6) Uani 1 1 d . . . . .
H5 H 0.650356 0.582851 0.097626 0.047 Uiso 1 1 calc R . . . .
C6 C 0.6511(3) 0.5162(3) -0.0223(2) 0.0483(7) Uani 1 1 d . . . . .
H6 H 0.650899 0.432354 0.018418 0.058 Uiso 1 1 calc R . . . .
C7 C 0.6506(3) 0.5445(3) -0.1295(2) 0.0519(8) Uani 1 1 d . . . . .
H7 H 0.646578 0.481337 -0.160065 0.062 Uiso 1 1 calc R . . . .
C8 C 0.6560(3) 0.6614(3) -0.1878(2) 0.0415(6) Uani 1 1 d . . . . .
H8 H 0.653877 0.680852 -0.259903 0.050 Uiso 1 1 calc R . . . .
C9 C 0.6648(2) 0.7579(2) -0.14454(18) 0.0310(5) Uani 1 1 d . . . . .
C10 C 0.6861(2) 0.8750(3) -0.20816(18) 0.0331(6) Uani 1 1 d . . . . .
H10 H 0.693286 0.891754 -0.281818 0.040 Uiso 1 1 calc R . . . .
C11 C 0.6973(2) 0.9684(2) -0.16715(17) 0.0286(5) Uani 1 1 d . . . . .
C12 C 0.7314(2) 1.0852(3) -0.23511(19) 0.0370(6) Uani 1 1 d . . . . .
H12 H 0.748517 1.097717 -0.309559 0.044 Uiso 1 1 calc R . . . .
C13 C 0.7398(3) 1.1775(3) -0.1960(2) 0.0382(6) Uani 1 1 d . . . . .
H13 H 0.764936 1.253290 -0.242532 0.046 Uiso 1 1 calc R . . . .
C14 C 0.7109(3) 1.1606(2) -0.0852(2) 0.0366(6) Uani 1 1 d . . . . .
H14 H 0.714303 1.226840 -0.057783 0.044 Uiso 1 1 calc R . . . .
C15 C 0.6784(2) 1.0517(2) -0.01697(18) 0.0297(5) Uani 1 1 d . . . . .
H15 H 0.657851 1.044111 0.057097 0.036 Uiso 1 1 calc R . . . .
C16 C 0.6743(2) 0.9489(2) -0.05411(17) 0.0242(5) Uani 1 1 d . . . . .
C17 C 0.0328(2) 0.6947(2) 0.58604(17) 0.0279(5) Uani 1 1 d . . . . .
C18 C -0.0743(3) 0.6390(3) 0.59931(19) 0.0362(6) Uani 1 1 d . . . . .
H18 H -0.081665 0.558710 0.645859 0.043 Uiso 1 1 calc R . . . .
C19 C -0.1704(3) 0.6998(3) 0.5450(2) 0.0466(7) Uani 1 1 d . . . . .
H19 H -0.242823 0.660759 0.553519 0.056 Uiso 1 1 calc R . . . .
C20 C -0.1615(3) 0.8167(3) 0.4787(2) 0.0510(8) Uani 1 1 d . . . . .
H20 H -0.229079 0.859304 0.443213 0.061 Uiso 1 1 calc R . . . .
C21 C -0.0545(3) 0.8719(3) 0.4639(2) 0.0516(8) Uani 1 1 d . . . . .
H21 H -0.047661 0.952058 0.417103 0.062 Uiso 1 1 calc R . . . .
C22 C 0.0430(3) 0.8110(3) 0.5167(2) 0.0419(7) Uani 1 1 d . . . . .
H22 H 0.117190 0.849044 0.505478 0.050 Uiso 1 1 calc R . . . .
C23 C 0.1134(2) 0.4790(2) 0.74341(17) 0.0260(5) Uani 1 1 d . . . . .
C24 C 0.0406(3) 0.4733(3) 0.8470(2) 0.0428(7) Uani 1 1 d . . . . .
H24 H 0.017411 0.545675 0.874051 0.051 Uiso 1 1 calc R . . . .
C25 C 0.0013(3) 0.3619(3) 0.9117(2) 0.0504(8) Uani 1 1 d . . . . .
H25 H -0.047195 0.358128 0.983235 0.061 Uiso 1 1 calc R . . . .
C26 C 0.0321(3) 0.2574(2) 0.8730(2) 0.0390(6) Uani 1 1 d . . . . .
H26 H 0.003907 0.181825 0.917220 0.047 Uiso 1 1 calc R . . . .
C27 C 0.1038(3) 0.2627(2) 0.7703(2) 0.0421(7) Uani 1 1 d . . . . .
H27 H 0.124747 0.190644 0.743168 0.051 Uiso 1 1 calc R . . . .
C28 C 0.1460(3) 0.3731(2) 0.7055(2) 0.0376(6) Uani 1 1 d . . . . .
H28 H 0.197489 0.375427 0.634923 0.045 Uiso 1 1 calc R . . . .
C29 C 0.1538(2) 0.7232(2) 0.73609(16) 0.0227(4) Uani 1 1 d . . . . .
C30 C 0.2655(2) 0.7157(2) 0.77136(17) 0.0248(5) Uani 1 1 d . . . . .
H30 H 0.343405 0.657420 0.752509 0.030 Uiso 1 1 calc R . . . .
C31 C 0.2629(2) 0.7925(2) 0.83335(17) 0.0261(5) Uani 1 1 d . . . . .
H31 H 0.338437 0.785437 0.858196 0.031 Uiso 1 1 calc R . . . .
C32 C 0.1513(2) 0.8798(2) 0.85962(18) 0.0276(5) Uani 1 1 d . . . . .
H32 H 0.150845 0.933570 0.901079 0.033 Uiso 1 1 calc R . . . .
C33 C 0.0404(2) 0.8882(2) 0.82520(19) 0.0323(5) Uani 1 1 d . . . . .
H33 H -0.036463 0.947888 0.843186 0.039 Uiso 1 1 calc R . . . .
C34 C 0.0413(2) 0.8101(2) 0.76470(18) 0.0287(5) Uani 1 1 d . . . . .
H34 H -0.035767 0.815662 0.742341 0.034 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 3.1777(4) 2_666 ?
Ag1 Br1 2.8086(3) 2_666 ?
Ag1 Br1 2.6535(3) . ?
Ag1 S1 2.5836(6) . ?
Ag1 P1 2.4456(6) . ?
S1 C1 1.696(2) . ?
P1 C17 1.825(2) . ?
P1 C23 1.824(2) . ?
P1 C29 1.821(2) . ?
N1 H1 0.8800 . ?
N1 N2 1.385(2) . ?
N1 C1 1.329(3) . ?
N2 C2 1.280(3) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C1 1.324(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.462(3) . ?
C3 C4 1.420(3) . ?
C3 C16 1.418(3) . ?
C4 C5 1.424(3) . ?
C4 C9 1.436(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.356(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.335(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.430(4) . ?
C9 C10 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 C12 1.434(3) . ?
C11 C16 1.445(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.347(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.361(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.424(3) . ?
C17 C18 1.386(3) . ?
C17 C22 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 C28 1.378(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(3) . ?
C29 C34 1.394(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(3) . ?
C34 H34 0.9500 . ?

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
Br1 Ag1 Ag1 52.183(8) 2_666 2_666 ?
Br1 Ag1 Ag1 56.731(8) . 2_666 ?
Br1 Ag1 Br1 108.914(9) . 2_666 ?
S1 Ag1 Ag1 118.188(19) . 2_666 ?
S1 Ag1 Br1 112.396(15) . . ?
S1 Ag1 Br1 100.046(18) . 2_666 ?
P1 Ag1 Ag1 132.398(17) . 2_666 ?
P1 Ag1 Br1 104.498(15) . 2_666 ?
P1 Ag1 Br1 122.854(17) . . ?
P1 Ag1 S1 105.53(2) . . ?
Ag1 Br1 Ag1 71.088(9) . 2_666 ?
C1 S1 Ag1 112.78(8) . . ?
C17 P1 Ag1 112.69(8) . . ?
C23 P1 Ag1 120.40(8) . . ?
C23 P1 C17 104.70(11) . . ?
C29 P1 Ag1 108.74(7) . . ?
C29 P1 C17 104.17(11) . . ?
C29 P1 C23 104.74(10) . . ?
N2 N1 H1 119.4 . . ?
C1 N1 H1 119.4 . . ?
C1 N1 N2 121.17(18) . . ?
C2 N2 N1 113.09(18) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 S1 120.96(16) . . ?
N3 C1 S1 120.93(18) . . ?
N3 C1 N1 118.10(19) . . ?
N2 C2 H2 116.0 . . ?
N2 C2 C3 127.9(2) . . ?
C3 C2 H2 116.0 . . ?
C4 C3 C2 115.8(2) . . ?
C16 C3 C2 124.3(2) . . ?
C16 C3 C4 119.75(19) . . ?
C3 C4 C5 124.0(2) . . ?
C3 C4 C9 119.7(2) . . ?
C5 C4 C9 116.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 119.3(2) . . ?
C10 C9 C4 119.3(2) . . ?
C10 C9 C8 121.4(2) . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(2) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 121.1(2) . . ?
C10 C11 C16 120.0(2) . . ?
C12 C11 C16 118.9(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C3 C16 C11 118.8(2) . . ?
C3 C16 C15 124.3(2) . . ?
C15 C16 C11 116.9(2) . . ?
C18 C17 P1 123.80(18) . . ?
C22 C17 P1 117.00(19) . . ?
C22 C17 C18 119.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C24 C23 P1 123.3(2) . . ?
C28 C23 P1 117.52(18) . . ?
C28 C23 C24 119.1(2) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.2(2) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 P1 117.67(18) . . ?
C34 C29 P1 123.88(17) . . ?
C34 C29 C30 118.4(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.8(2) . . ?
C33 C34 H34 119.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Br1 0.88 2.60 3.4732(18) 171.2 . yes
N3 H3B S1 0.88 2.56 3.437(2) 174.2 2_676 yes
C15 H15 N2 0.95 2.28 2.947(3) 126.4 . yes

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 S1 C1 N1 0.9(2) . . . . ?
Ag1 S1 C1 N3 -179.18(17) . . . . ?
Ag1 P1 C17 C18 125.9(2) . . . . ?
Ag1 P1 C17 C22 -52.0(2) . . . . ?
Ag1 P1 C23 C24 141.1(2) . . . . ?
Ag1 P1 C23 C28 -40.2(2) . . . . ?
Ag1 P1 C29 C30 -39.97(17) . . . . ?
Ag1 P1 C29 C34 138.05(17) . . . . ?
P1 C17 C18 C19 -178.8(2) . . . . ?
P1 C17 C22 C21 179.8(2) . . . . ?
P1 C23 C24 C25 178.8(2) . . . . ?
P1 C23 C28 C27 -177.5(2) . . . . ?
P1 C29 C30 C31 178.44(16) . . . . ?
P1 C29 C34 C33 -177.13(18) . . . . ?
N1 N2 C2 C3 175.3(2) . . . . ?
N2 N1 C1 S1 175.37(15) . . . . ?
N2 N1 C1 N3 -4.6(3) . . . . ?
N2 C2 C3 C4 174.9(2) . . . . ?
N2 C2 C3 C16 -10.0(4) . . . . ?
C1 N1 N2 C2 -176.0(2) . . . . ?
C2 C3 C4 C5 -14.7(3) . . . . ?
C2 C3 C4 C9 165.8(2) . . . . ?
C2 C3 C16 C11 -171.6(2) . . . . ?
C2 C3 C16 C15 8.5(3) . . . . ?
C3 C4 C5 C6 177.0(3) . . . . ?
C3 C4 C9 C8 -173.5(2) . . . . ?
C3 C4 C9 C10 8.2(3) . . . . ?
C4 C3 C16 C11 3.2(3) . . . . ?
C4 C3 C16 C15 -176.7(2) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C4 C9 C10 C11 -0.5(4) . . . . ?
C5 C4 C9 C8 6.9(3) . . . . ?
C5 C4 C9 C10 -171.4(2) . . . . ?
C5 C6 C7 C8 2.5(5) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C7 C8 C9 C4 -6.1(4) . . . . ?
C7 C8 C9 C10 172.2(3) . . . . ?
C8 C9 C10 C11 -178.7(2) . . . . ?
C9 C4 C5 C6 -3.5(4) . . . . ?
C9 C10 C11 C12 174.2(2) . . . . ?
C9 C10 C11 C16 -5.8(4) . . . . ?
C10 C11 C12 C13 178.6(2) . . . . ?
C10 C11 C16 C3 4.4(3) . . . . ?
C10 C11 C16 C15 -175.7(2) . . . . ?
C11 C12 C13 C14 -1.7(4) . . . . ?
C12 C11 C16 C3 -175.7(2) . . . . ?
C12 C11 C16 C15 4.2(3) . . . . ?
C12 C13 C14 C15 1.9(4) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C14 C15 C16 C3 175.7(2) . . . . ?
C14 C15 C16 C11 -4.2(3) . . . . ?
C16 C3 C4 C5 170.0(2) . . . . ?
C16 C3 C4 C9 -9.5(3) . . . . ?
C16 C11 C12 C13 -1.4(4) . . . . ?
C17 P1 C23 C24 -90.9(2) . . . . ?
C17 P1 C23 C28 87.8(2) . . . . ?
C17 P1 C29 C30 -160.35(16) . . . . ?
C17 P1 C29 C34 17.7(2) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C17 C22 C21 1.8(4) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C20 C21 C22 C17 -0.8(5) . . . . ?
C22 C17 C18 C19 -0.9(4) . . . . ?
C23 P1 C17 C18 -6.7(3) . . . . ?
C23 P1 C17 C22 175.4(2) . . . . ?
C23 P1 C29 C30 89.95(18) . . . . ?
C23 P1 C29 C34 -92.03(19) . . . . ?
C23 C24 C25 C26 -1.2(5) . . . . ?
C24 C23 C28 C27 1.3(4) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C23 -1.5(4) . . . . ?
C28 C23 C24 C25 0.1(4) . . . . ?
C29 P1 C17 C18 -116.4(2) . . . . ?
C29 P1 C17 C22 65.6(2) . . . . ?
C29 P1 C23 C24 18.4(3) . . . . ?
C29 P1 C23 C28 -162.9(2) . . . . ?
C29 C30 C31 C32 -1.4(3) . . . . ?
C30 C29 C34 C33 0.9(3) . . . . ?
C30 C31 C32 C33 1.3(3) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C29 -1.0(3) . . . . ?
C34 C29 C30 C31 0.3(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Polymer Loop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rs-ar-11
_database_code_depnum_ccdc_archive 'CCDC 2025690'
loop_
_audit_author_name
_audit_author_address
'jerry jasinski'
;Keene State College
United States of America
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H45 Cu N3 P2 S2'
_chemical_formula_sum            'C53 H45 Cu N3 P2 S2'
_chemical_formula_weight         913.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

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

_cell_length_a                   9.3567(3)
_cell_length_b                   13.0349(4)
_cell_length_c                   19.9282(7)
_cell_angle_alpha                87.801(3)
_cell_angle_beta                 83.782(3)
_cell_angle_gamma                84.846(2)
_cell_volume                     2405.44(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3030
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             950
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31500
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.892
_diffrn_reflns_theta_min         3.503
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Gemini Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12388
_reflns_number_total             15847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         0.696
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         15847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.6754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1077
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C2(H2), C15(H15), C14(H14), C13(H13), C12(H12), C10(H10),
 C8(H8), C7(H7), C6(H6), C5(H5), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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 0.81890(2) 0.21980(2) 0.71922(2) 0.02108(5) Uani 1 1 d . . . . .
S1 S 0.93878(4) 0.26084(3) 0.81351(2) 0.02554(8) Uani 1 1 d . . . . .
S2 S 0.56713(4) 0.24572(3) 0.75159(2) 0.02696(8) Uani 1 1 d . . . . .
P1 P 0.87053(4) 0.33275(3) 0.63130(2) 0.01935(8) Uani 1 1 d . . . . .
P2 P 0.86631(4) 0.04578(3) 0.71574(2) 0.02089(8) Uani 1 1 d . . . . .
N1 N 0.72271(16) 0.40460(11) 0.82999(7) 0.0283(3) Uani 1 1 d . . . . .
H1 H 0.685914 0.375025 0.797614 0.034 Uiso 1 1 calc R . . . .
N2 N 0.64803(16) 0.48783(11) 0.86222(8) 0.0297(3) Uani 1 1 d . . . . .
N3 N 0.90552(17) 0.42054(13) 0.89479(8) 0.0363(3) Uani 1 1 d . . . . .
H3 H 0.852671 0.474543 0.911794 0.044 Uiso 1 1 calc R . . . .
C1 C 0.85221(17) 0.36911(12) 0.84852(8) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.51498(19) 0.50133(13) 0.85270(9) 0.0290(3) Uani 1 1 d . . . . .
H2 H 0.480821 0.455591 0.823295 0.035 Uiso 1 1 calc R . . . .
C3 C 0.40995(18) 0.58122(12) 0.88310(8) 0.0262(3) Uani 1 1 d . . . . .
C16 C 0.43234(19) 0.63576(12) 0.94092(8) 0.0263(3) Uani 1 1 d . . . . .
C15 C 0.5594(2) 0.62164(14) 0.97476(9) 0.0351(4) Uani 1 1 d . . . . .
H15 H 0.635990 0.573330 0.958230 0.042 Uiso 1 1 calc R . . . .
C14 C 0.5734(2) 0.67623(15) 1.03060(10) 0.0389(4) Uani 1 1 d . . . . .
H14 H 0.659798 0.665105 1.051876 0.047 Uiso 1 1 calc R . . . .
C13 C 0.4633(2) 0.74833(14) 1.05728(9) 0.0382(4) Uani 1 1 d . . . . .
H13 H 0.475513 0.786059 1.095801 0.046 Uiso 1 1 calc R . . . .
C12 C 0.3397(2) 0.76340(14) 1.02750(9) 0.0363(4) Uani 1 1 d . . . . .
H12 H 0.264869 0.811781 1.045693 0.044 Uiso 1 1 calc R . . . .
C11 C 0.31922(19) 0.70820(12) 0.96930(9) 0.0287(3) Uani 1 1 d . . . . .
C10 C 0.1898(2) 0.72292(13) 0.94103(10) 0.0334(4) Uani 1 1 d . . . . .
H10 H 0.116031 0.771021 0.960475 0.040 Uiso 1 1 calc R . . . .
C9 C 0.16462(19) 0.66945(13) 0.88509(9) 0.0300(3) Uani 1 1 d . . . . .
C8 C 0.0286(2) 0.68444(15) 0.85818(11) 0.0392(4) Uani 1 1 d . . . . .
H8 H -0.045510 0.730727 0.879285 0.047 Uiso 1 1 calc R . . . .
C7 C 0.0034(2) 0.63405(16) 0.80334(12) 0.0443(5) Uani 1 1 d . . . . .
H7 H -0.088144 0.643756 0.786504 0.053 Uiso 1 1 calc R . . . .
C6 C 0.1152(2) 0.56623(16) 0.77091(11) 0.0442(5) Uani 1 1 d . . . . .
H6 H 0.098273 0.532215 0.731575 0.053 Uiso 1 1 calc R . . . .
C5 C 0.2459(2) 0.54921(15) 0.79517(10) 0.0372(4) Uani 1 1 d . . . . .
H5 H 0.318212 0.503349 0.772444 0.045 Uiso 1 1 calc R . . . .
C4 C 0.27705(19) 0.59879(12) 0.85420(9) 0.0281(3) Uani 1 1 d . . . . .
C17 C 1.0442(2) 0.39421(18) 0.91925(12) 0.0459(5) Uani 1 1 d . . . . .
H17A H 1.115366 0.373301 0.881415 0.069 Uiso 1 1 calc GR . . . .
H17B H 1.036772 0.337234 0.952636 0.069 Uiso 1 1 calc GR . . . .
H17C H 1.074679 0.454221 0.940309 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.76767(17) -0.02487(11) 0.78399(8) 0.0234(3) Uani 1 1 d . . . . .
C19 C 0.73889(18) -0.12705(12) 0.77871(9) 0.0291(3) Uani 1 1 d . . . . .
H19 H 0.772120 -0.162512 0.738457 0.035 Uiso 1 1 calc R . . . .
C20 C 0.6624(2) -0.17768(14) 0.83144(10) 0.0357(4) Uani 1 1 d . . . . .
H20 H 0.643852 -0.247508 0.827303 0.043 Uiso 1 1 calc R . . . .
C21 C 0.6134(3) -0.12672(16) 0.88974(11) 0.0458(5) Uani 1 1 d . . . . .
H21 H 0.561151 -0.161250 0.926040 0.055 Uiso 1 1 calc R . . . .
C22 C 0.6403(3) -0.02529(17) 0.89531(11) 0.0531(6) Uani 1 1 d . . . . .
H22 H 0.605947 0.010036 0.935481 0.064 Uiso 1 1 calc R . . . .
C23 C 0.7172(2) 0.02556(14) 0.84281(10) 0.0395(4) Uani 1 1 d . . . . .
H23 H 0.735291 0.095404 0.847253 0.047 Uiso 1 1 calc R . . . .
C24 C 1.05416(17) -0.00115(12) 0.72038(9) 0.0275(3) Uani 1 1 d . . . . .
C25 C 1.1573(2) 0.06791(16) 0.70461(15) 0.0537(6) Uani 1 1 d . . . . .
H25 H 1.128959 0.135847 0.689298 0.064 Uiso 1 1 calc R . . . .
C26 C 1.3013(2) 0.0394(2) 0.7108(2) 0.0789(10) Uani 1 1 d . . . . .
H26 H 1.370849 0.088094 0.700706 0.095 Uiso 1 1 calc R . . . .
C27 C 1.3441(2) -0.0599(2) 0.73176(16) 0.0640(7) Uani 1 1 d . . . . .
H27 H 1.442819 -0.079118 0.736742 0.077 Uiso 1 1 calc R . . . .
C28 C 1.2436(2) -0.13114(18) 0.74541(13) 0.0529(6) Uani 1 1 d . . . . .
H28 H 1.273150 -0.200008 0.758441 0.063 Uiso 1 1 calc R . . . .
C29 C 1.0992(2) -0.10140(15) 0.73997(12) 0.0448(5) Uani 1 1 d . . . . .
H29 H 1.029853 -0.150288 0.749786 0.054 Uiso 1 1 calc R . . . .
C30 C 0.81560(18) -0.01372(11) 0.64161(8) 0.0256(3) Uani 1 1 d . . . . .
C31 C 0.6700(2) -0.00349(15) 0.63205(10) 0.0356(4) Uani 1 1 d . . . . .
H31 H 0.602251 0.029706 0.665013 0.043 Uiso 1 1 calc R . . . .
C32 C 0.6223(3) -0.04110(17) 0.57507(12) 0.0471(5) Uani 1 1 d . . . . .
H32 H 0.522179 -0.035419 0.569734 0.057 Uiso 1 1 calc R . . . .
C33 C 0.7202(3) -0.08668(16) 0.52625(12) 0.0520(6) Uani 1 1 d . . . . .
H33 H 0.687854 -0.111497 0.486827 0.062 Uiso 1 1 calc R . . . .
C34 C 0.8638(3) -0.09630(16) 0.53436(11) 0.0486(5) Uani 1 1 d . . . . .
H34 H 0.930895 -0.127748 0.500419 0.058 Uiso 1 1 calc R . . . .
C35 C 0.9131(2) -0.06039(13) 0.59201(10) 0.0356(4) Uani 1 1 d . . . . .
H35 H 1.013206 -0.067845 0.597347 0.043 Uiso 1 1 calc R . . . .
C36 C 1.06367(16) 0.33843(11) 0.60710(8) 0.0218(3) Uani 1 1 d . . . . .
C37 C 1.12706(17) 0.33841(12) 0.54053(9) 0.0268(3) Uani 1 1 d . . . . .
H37 H 1.068328 0.338567 0.504510 0.032 Uiso 1 1 calc R . . . .
C38 C 1.27610(19) 0.33816(14) 0.52660(10) 0.0341(4) Uani 1 1 d . . . . .
H38 H 1.318529 0.338038 0.481079 0.041 Uiso 1 1 calc R . . . .
C39 C 1.36283(19) 0.33809(14) 0.57851(11) 0.0359(4) Uani 1 1 d . . . . .
H39 H 1.464563 0.337370 0.568729 0.043 Uiso 1 1 calc R . . . .
C40 C 1.30098(19) 0.33906(15) 0.64471(10) 0.0355(4) Uani 1 1 d . . . . .
H40 H 1.360152 0.339650 0.680517 0.043 Uiso 1 1 calc R . . . .
C41 C 1.15259(18) 0.33919(13) 0.65888(9) 0.0288(3) Uani 1 1 d . . . . .
H41 H 1.110874 0.339795 0.704512 0.035 Uiso 1 1 calc R . . . .
C42 C 0.79820(16) 0.31270(11) 0.55155(8) 0.0215(3) Uani 1 1 d . . . . .
C43 C 0.7694(2) 0.39289(14) 0.50536(9) 0.0355(4) Uani 1 1 d . . . . .
H43 H 0.786137 0.461221 0.515335 0.043 Uiso 1 1 calc R . . . .
C44 C 0.7168(3) 0.37416(16) 0.44512(11) 0.0442(5) Uani 1 1 d . . . . .
H44 H 0.696518 0.429703 0.414355 0.053 Uiso 1 1 calc R . . . .
C45 C 0.6938(2) 0.27531(16) 0.42957(11) 0.0418(5) Uani 1 1 d . . . . .
H45 H 0.658776 0.262457 0.387972 0.050 Uiso 1 1 calc R . . . .
C46 C 0.7218(3) 0.19560(15) 0.47445(12) 0.0457(5) Uani 1 1 d . . . . .
H46 H 0.706053 0.127354 0.463836 0.055 Uiso 1 1 calc R . . . .
C47 C 0.7732(2) 0.21403(13) 0.53555(10) 0.0346(4) Uani 1 1 d . . . . .
H47 H 0.791234 0.158302 0.566490 0.041 Uiso 1 1 calc R . . . .
C48 C 0.80495(17) 0.46770(11) 0.64612(8) 0.0231(3) Uani 1 1 d . . . . .
C49 C 0.65902(19) 0.48884(13) 0.66864(9) 0.0320(4) Uani 1 1 d . . . . .
H49 H 0.599221 0.433758 0.677991 0.038 Uiso 1 1 calc R . . . .
C50 C 0.6008(2) 0.58961(15) 0.67745(10) 0.0392(4) Uani 1 1 d . . . . .
H50 H 0.501393 0.603247 0.692631 0.047 Uiso 1 1 calc R . . . .
C51 C 0.6867(2) 0.67012(14) 0.66427(10) 0.0406(4) Uani 1 1 d . . . . .
H51 H 0.646101 0.739146 0.669688 0.049 Uiso 1 1 calc R . . . .
C52 C 0.8320(2) 0.65031(13) 0.64314(10) 0.0375(4) Uani 1 1 d . . . . .
H52 H 0.891652 0.705721 0.635203 0.045 Uiso 1 1 calc R . . . .
C53 C 0.8912(2) 0.54940(12) 0.63348(9) 0.0287(3) Uani 1 1 d . . . . .
H53 H 0.990656 0.536271 0.618216 0.034 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.3908(4) . ?
Cu1 S2 2.3715(4) . ?
Cu1 P1 2.2841(4) . ?
Cu1 P2 2.2741(4) . ?
S1 C1 1.6978(16) . ?
P1 C36 1.8266(16) . ?
P1 C42 1.8300(16) . ?
P1 C48 1.8343(15) . ?
P2 C18 1.8259(16) . ?
P2 C24 1.8193(17) . ?
P2 C30 1.8208(17) . ?
N1 H1 0.8800 . ?
N1 N2 1.3777(18) . ?
N1 C1 1.342(2) . ?
N2 C2 1.275(2) . ?
N3 H3 0.8800 . ?
N3 C1 1.325(2) . ?
N3 C17 1.444(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.467(2) . ?
C3 C16 1.421(2) . ?
C3 C4 1.423(2) . ?
C16 C15 1.424(3) . ?
C16 C11 1.436(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.368(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.405(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.352(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.427(2) . ?
C11 C10 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(3) . ?
C9 C8 1.429(3) . ?
C9 C4 1.436(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.349(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.423(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.359(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.433(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.392(2) . ?
C18 C23 1.383(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 C29 1.391(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(3) . ?
C30 C35 1.389(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.365(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(2) . ?
C36 C41 1.395(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(2) . ?
C42 C47 1.383(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(2) . ?
C48 C53 1.392(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.384(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(2) . ?
C53 H53 0.9500 . ?

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
S2 Cu1 S1 107.369(16) . . ?
P1 Cu1 S1 109.642(15) . . ?
P1 Cu1 S2 106.883(16) . . ?
P2 Cu1 S1 102.065(16) . . ?
P2 Cu1 S2 104.724(16) . . ?
P2 Cu1 P1 125.044(16) . . ?
C1 S1 Cu1 108.63(6) . . ?
C36 P1 Cu1 113.58(5) . . ?
C36 P1 C42 103.82(7) . . ?
C36 P1 C48 103.49(7) . . ?
C42 P1 Cu1 117.73(5) . . ?
C42 P1 C48 100.86(7) . . ?
C48 P1 Cu1 115.46(5) . . ?
C18 P2 Cu1 114.06(5) . . ?
C24 P2 Cu1 115.22(5) . . ?
C24 P2 C18 104.18(7) . . ?
C24 P2 C30 104.80(8) . . ?
C30 P2 Cu1 115.47(5) . . ?
C30 P2 C18 101.52(7) . . ?
N2 N1 H1 120.4 . . ?
C1 N1 H1 120.4 . . ?
C1 N1 N2 119.26(14) . . ?
C2 N2 N1 114.57(14) . . ?
C1 N3 H3 117.7 . . ?
C1 N3 C17 124.59(16) . . ?
C17 N3 H3 117.7 . . ?
N1 C1 S1 119.51(12) . . ?
N3 C1 S1 122.98(13) . . ?
N3 C1 N1 117.50(15) . . ?
N2 C2 H2 117.1 . . ?
N2 C2 C3 125.80(16) . . ?
C3 C2 H2 117.1 . . ?
C16 C3 C2 123.25(16) . . ?
C16 C3 C4 119.99(15) . . ?
C4 C3 C2 116.66(15) . . ?
C3 C16 C15 124.36(15) . . ?
C3 C16 C11 118.99(16) . . ?
C15 C16 C11 116.62(15) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.34(17) . . ?
C14 C15 H15 119.3 . . ?
C15 C14 H14 119.2 . . ?
C15 C14 C13 121.65(19) . . ?
C13 C14 H14 119.2 . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.23(17) . . ?
C12 C13 H13 120.4 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.40(17) . . ?
C11 C12 H12 119.3 . . ?
C12 C11 C16 119.74(17) . . ?
C10 C11 C16 120.09(16) . . ?
C10 C11 C12 120.16(16) . . ?
C11 C10 H10 119.0 . . ?
C11 C10 C9 121.96(16) . . ?
C9 C10 H10 119.0 . . ?
C10 C9 C8 120.60(16) . . ?
C10 C9 C4 119.38(17) . . ?
C8 C9 C4 120.03(17) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.17(18) . . ?
C7 C8 H8 119.4 . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.46(19) . . ?
C6 C7 H7 120.3 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.22(19) . . ?
C5 C6 H6 119.4 . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.59(18) . . ?
C4 C5 H5 119.2 . . ?
C3 C4 C9 119.54(15) . . ?
C3 C4 C5 123.98(16) . . ?
C5 C4 C9 116.49(16) . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P2 122.60(13) . . ?
C23 C18 P2 118.77(12) . . ?
C23 C18 C19 118.61(15) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.85(17) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.91(17) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.72(18) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.58(19) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 120.33(17) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 P2 117.66(13) . . ?
C25 C24 C29 118.44(16) . . ?
C29 C24 P2 123.89(13) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.08(18) . . ?
C28 C29 H29 119.5 . . ?
C31 C30 P2 116.76(13) . . ?
C35 C30 P2 124.43(14) . . ?
C35 C30 C31 118.59(17) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.86(19) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 119.9(2) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 P1 123.95(12) . . ?
C37 C36 C41 118.55(15) . . ?
C41 C36 P1 117.47(12) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.26(16) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.48(17) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.74(16) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.02(17) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 120.95(16) . . ?
C40 C41 H41 119.5 . . ?
C43 C42 P1 122.60(12) . . ?
C47 C42 P1 119.09(12) . . ?
C47 C42 C43 118.30(15) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.77(17) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.27(18) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.65(18) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.41(18) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 120.60(17) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 P1 117.52(12) . . ?
C53 C48 P1 123.53(13) . . ?
C53 C48 C49 118.90(15) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.46(17) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.28(19) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 119.93(17) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.21(18) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 C52 120.21(17) . . ?
C48 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 S2 0.88 2.37 3.1831(15) 154.7 . yes
C15 H15 N2 0.95 2.24 2.898(2) 125.8 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 12.08(15) . . . . ?
Cu1 S1 C1 N3 -169.02(13) . . . . ?
Cu1 P1 C36 C37 135.35(12) . . . . ?
Cu1 P1 C36 C41 -42.33(13) . . . . ?
Cu1 P1 C42 C43 152.98(13) . . . . ?
Cu1 P1 C42 C47 -28.22(16) . . . . ?
Cu1 P1 C48 C49 -52.54(14) . . . . ?
Cu1 P1 C48 C53 130.19(13) . . . . ?
Cu1 P2 C18 C19 155.98(12) . . . . ?
Cu1 P2 C18 C23 -22.81(17) . . . . ?
Cu1 P2 C24 C25 -19.7(2) . . . . ?
Cu1 P2 C24 C29 159.10(16) . . . . ?
Cu1 P2 C30 C31 -61.77(14) . . . . ?
Cu1 P2 C30 C35 112.71(14) . . . . ?
P1 C36 C37 C38 -177.06(13) . . . . ?
P1 C36 C41 C40 177.28(13) . . . . ?
P1 C42 C43 C44 178.99(16) . . . . ?
P1 C42 C47 C46 -178.29(16) . . . . ?
P1 C48 C49 C50 -176.62(15) . . . . ?
P1 C48 C53 C52 177.12(13) . . . . ?
P2 C18 C19 C20 -179.35(14) . . . . ?
P2 C18 C23 C22 179.19(19) . . . . ?
P2 C24 C25 C26 176.2(3) . . . . ?
P2 C24 C29 C28 -177.05(19) . . . . ?
P2 C30 C31 C32 176.29(15) . . . . ?
P2 C30 C35 C34 -174.75(15) . . . . ?
N1 N2 C2 C3 177.42(15) . . . . ?
N2 N1 C1 S1 175.10(12) . . . . ?
N2 N1 C1 N3 -3.9(2) . . . . ?
N2 C2 C3 C16 -18.0(3) . . . . ?
N2 C2 C3 C4 165.62(17) . . . . ?
C1 N1 N2 C2 -164.72(16) . . . . ?
C2 C3 C16 C15 1.8(3) . . . . ?
C2 C3 C16 C11 -176.28(15) . . . . ?
C2 C3 C4 C9 174.64(15) . . . . ?
C2 C3 C4 C5 -4.9(3) . . . . ?
C3 C16 C15 C14 -179.46(17) . . . . ?
C3 C16 C11 C12 179.80(15) . . . . ?
C3 C16 C11 C10 1.0(2) . . . . ?
C16 C3 C4 C9 -1.9(2) . . . . ?
C16 C3 C4 C5 178.58(16) . . . . ?
C16 C15 C14 C13 0.2(3) . . . . ?
C16 C11 C10 C9 -0.1(3) . . . . ?
C15 C16 C11 C12 1.6(2) . . . . ?
C15 C16 C11 C10 -177.19(16) . . . . ?
C15 C14 C13 C12 0.7(3) . . . . ?
C14 C13 C12 C11 -0.5(3) . . . . ?
C13 C12 C11 C16 -0.7(3) . . . . ?
C13 C12 C11 C10 178.06(17) . . . . ?
C12 C11 C10 C9 -178.90(16) . . . . ?
C11 C16 C15 C14 -1.4(3) . . . . ?
C11 C10 C9 C8 178.38(17) . . . . ?
C11 C10 C9 C4 -1.8(3) . . . . ?
C10 C9 C8 C7 179.09(19) . . . . ?
C10 C9 C4 C3 2.8(2) . . . . ?
C10 C9 C4 C5 -177.67(16) . . . . ?
C9 C8 C7 C6 -1.2(3) . . . . ?
C8 C9 C4 C3 -177.38(16) . . . . ?
C8 C9 C4 C5 2.2(2) . . . . ?
C8 C7 C6 C5 1.7(3) . . . . ?
C7 C6 C5 C4 -0.2(3) . . . . ?
C6 C5 C4 C3 177.79(19) . . . . ?
C6 C5 C4 C9 -1.7(3) . . . . ?
C4 C3 C16 C15 178.08(16) . . . . ?
C4 C3 C16 C11 0.0(2) . . . . ?
C4 C9 C8 C7 -0.7(3) . . . . ?
C17 N3 C1 S1 2.5(3) . . . . ?
C17 N3 C1 N1 -178.61(18) . . . . ?
C18 P2 C24 C25 -145.38(18) . . . . ?
C18 P2 C24 C29 33.4(2) . . . . ?
C18 P2 C30 C31 62.14(14) . . . . ?
C18 P2 C30 C35 -123.38(15) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C18 C23 C22 0.3(3) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C18 0.1(4) . . . . ?
C23 C18 C19 C20 -0.6(3) . . . . ?
C24 P2 C18 C19 -77.57(15) . . . . ?
C24 P2 C18 C23 103.64(16) . . . . ?
C24 P2 C30 C31 170.34(13) . . . . ?
C24 P2 C30 C35 -15.18(16) . . . . ?
C24 C25 C26 C27 1.3(5) . . . . ?
C25 C24 C29 C28 1.7(3) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C26 C27 C28 C29 -2.0(5) . . . . ?
C27 C28 C29 C24 0.6(4) . . . . ?
C29 C24 C25 C26 -2.6(4) . . . . ?
C30 P2 C18 C19 31.12(16) . . . . ?
C30 P2 C18 C23 -147.67(16) . . . . ?
C30 P2 C24 C25 108.37(18) . . . . ?
C30 P2 C24 C29 -72.86(19) . . . . ?
C30 C31 C32 C33 -1.8(3) . . . . ?
C31 C30 C35 C34 -0.4(3) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C34 C35 C30 -0.4(3) . . . . ?
C35 C30 C31 C32 1.5(3) . . . . ?
C36 P1 C42 C43 -80.53(16) . . . . ?
C36 P1 C42 C47 98.28(14) . . . . ?
C36 P1 C48 C49 -177.28(13) . . . . ?
C36 P1 C48 C53 5.46(15) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C36 C41 C40 -0.5(2) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
C38 C39 C40 C41 0.6(3) . . . . ?
C39 C40 C41 C36 -0.1(3) . . . . ?
C41 C36 C37 C38 0.6(2) . . . . ?
C42 P1 C36 C37 6.28(15) . . . . ?
C42 P1 C36 C41 -171.40(12) . . . . ?
C42 P1 C48 C49 75.50(14) . . . . ?
C42 P1 C48 C53 -101.77(14) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C43 C42 C47 C46 0.6(3) . . . . ?
C43 C44 C45 C46 0.7(4) . . . . ?
C44 C45 C46 C47 0.0(4) . . . . ?
C45 C46 C47 C42 -0.7(3) . . . . ?
C47 C42 C43 C44 0.2(3) . . . . ?
C48 P1 C36 C37 -98.71(14) . . . . ?
C48 P1 C36 C41 83.61(13) . . . . ?
C48 P1 C42 C43 26.43(16) . . . . ?
C48 P1 C42 C47 -154.76(14) . . . . ?
C48 C49 C50 C51 -0.2(3) . . . . ?
C49 C48 C53 C52 -0.1(2) . . . . ?
C49 C50 C51 C52 -1.0(3) . . . . ?
C50 C51 C52 C53 1.6(3) . . . . ?
C51 C52 C53 C48 -1.1(3) . . . . ?
C53 C48 C49 C50 0.8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 246.1 35.4 ?

_olex2_exptl_crystal_mounting_method 'Polymer Loop'
_olex2_submission_special_instructions 'No special instructions were received'
